<?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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000030777</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.2970"
                        y3="-0.0417"
                        z3="-2.3198"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2565"
                        y3="-2.5426"
                        z3="1.3671"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.7331"
                        y3="0.2756"
                        z3="-1.2142"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.1706"
                        y3="-0.8501"
                        z3="0.8344"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.7853"
                        y3="0.5694"
                        z3="-0.0018"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1306"
                        y3="-0.7924"
                        z3="-0.0359"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7112"
                        y3="0.3333"
                        z3="0.8341"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2481"
                        y3="-1.7899"
                        z3="-0.3830"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8305"
                        y3="1.1051"
                        z3="0.1169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5894"
                        y3="-0.1755"
                        z3="-1.3209"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0390"
                        y3="-1.4942"
                        z3="0.7632"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2378"
                        y3="-0.2552"
                        z3="2.1427"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3833"
                        y3="2.2784"
                        z3="0.9296"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7067"
                        y3="-2.9553"
                        z3="-1.1810"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.5463"
                        y3="-0.0225"
                        z3="-0.1034"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.4309"
                        y3="3.0523"
                        z3="0.1433"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.2797"
                        y3="1.0530"
                        z3="-2.3261"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.6717"
                        y3="0.2893"
                        z3="1.0805"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.9406"
                        y3="1.1281"
                        z3="0.9701"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.7338"
                        y3="0.8349"
                        z3="-0.2959"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9174"
                        y3="1.0492"
                        z3="1.0885"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.0395"
                        y3="-1.3324"
                        z3="-0.9858"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7281"
                        y3="-2.2112"
                        z3="0.5059"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.6748"
                        y3="0.4500"
                        z3="-0.1222"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.4636"
                        y3="1.5171"
                        z3="-0.8284"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.4516"
                        y3="0.5518"
                        z3="2.8533"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.5213"
                        y3="-0.8924"
                        z3="2.6653"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.1743"
                        y3="-0.8073"
                        z3="2.0185"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.5685"
                        y3="2.9560"
                        z3="1.2093"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.8500"
                        y3="1.9248"
                        z3="1.8544"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.2067"
                        y3="-2.6425"
                        z3="-2.1023"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.0154"
                        y3="-3.5896"
                        z3="-0.6217"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.5392"
                        y3="-3.6026"
                        z3="-1.4813"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0059"
                        y3="3.4652"
                        z3="-0.7771"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.2748"
                        y3="2.4090"
                        z3="-0.1256"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.8154"
                        y3="3.8843"
                        z3="0.7417"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.2273"
                        y3="0.6096"
                        z3="-2.6474"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.4637"
                        y3="2.0748"
                        z3="-1.9796"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.5978"
                        y3="1.0888"
                        z3="-3.1793"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.0684"
                        y3="1.2710"
                        z3="-0.6770"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.9375"
                        y3="-0.7744"
                        z3="1.0905"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.1869"
                        y3="0.5201"
                        z3="2.0366"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.5754"
                        y3="0.9274"
                        z3="1.8412"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.6893"
                        y3="2.1954"
                        z3="0.9950"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.9819"
                        y3="-0.2291"
                        z3="-0.3648"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.1867"
                        y3="1.1204"
                        z3="-1.1991"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.6720"
                        y3="1.3993"
                        z3="-0.2873"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <formula concise="C 15 H 27 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17939999999987</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/C15H27N3O2/c1-6-9-11(4)15(8-3)12(19)17-14(16-10-7-2)18(5)13(15)20/h11,16H,6-10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,14,12,17,13,19,8,9,18,7,11,10,15,6,5,4,3,2,1/CRV:12.3,13.3,14.3,17.2,19.1,20.1/rA:47O1O1NN2NCCCCC3C3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s7;s9;s8;s3s4s5;s13;s3;s5;s18;s19;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s19;s19;s20;s20;s20;/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-14998.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=000030777.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000030777</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="47">0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">10 11 10 15 17 11 15 15 18 40 7 8 10 11 9 12 21 14 22 23 13 24 25 26 27 28 16 29 30 31 32 33 34 35 36 37 38 39 19 41 42 20 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.2314 1.2293 1.4014 1.4086 1.4627 1.3722 1.306 1.3769 1.4267 1.014 1.5366 1.5376 1.5247 1.524 1.5372 1.5284 1.0988 1.5126 1.095 1.0945 1.5306 1.0951 1.0945 1.0963 1.092 1.0942 1.5214 1.096 1.0946 1.0939 1.0923 1.0965 1.0946 1.0947 1.0946 1.0944 1.0945 1.0928 1.5251 1.0965 1.0966 1.5225 1.0964 1.0968 1.0947 1.0939 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">10 10 15 11 15 15 18 7 7 7 8 8 10 6 6 6 9 9 12 6 6 6 14 14 22 7 7 7 13 13 24 1 1 3 2 2 4 7 7 7 26 26 27 9 9 9 16 16 29 8 8 8 31 31 32 3 3 4 13 13 13 34 34 35 3 3 3 37 37 38 5 5 5 19 19 41 18 18 18 20 20 43 19 19 19 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">15 17 17 15 18 40 40 8 10 11 10 11 11 9 12 21 12 21 21 14 22 23 22 23 23 13 24 25 24 25 25 3 6 6 4 6 6 26 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 4 5 5 34 35 36 35 36 36 37 38 39 38 39 39 19 41 42 41 42 42 20 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">122.4626 117.7663 119.7501 120.9153 122.0494 119.9683 117.8716 109.1747 108.3536 108.1263 109.281 109.8881 111.9613 112.2587 109.4424 109.5982 109.9936 107.8747 107.5502 111.0248 112.2406 112.6494 106.8677 106.7889 106.9146 113.5868 111.2796 110.3574 107.2208 106.924 107.1615 124.6847 121.5774 113.6437 122.0581 121.573 116.2587 109.7985 114.101 113.0776 104.3169 106.1454 108.7514 111.3588 109.9331 110.7916 109.2268 107.9025 107.5224 112.8053 113.816 109.1212 107.9403 106.5699 106.1379 122.2979 119.1258 118.5749 111.0443 111.0301 110.2415 108.3267 108.0193 108.0695 109.3539 108.5626 112.1933 109.0022 108.9255 108.7524 110.7339 110.3644 110.2079 109.4228 108.3729 107.6628 112.8149 108.877 110.0563 108.8912 109.0057 107.0234 110.9524 112.0709 109.915 108.3641 107.8972 107.4879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">15 15 17 17 10 10 17 17 10 10 10 15 15 15 15 15 11 11 18 18 40 40 15 15 15 40 40 40 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 12 12 12 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 9 9 9 29 29 29 30 30 30 5 5 5 41 41 41 42 42 42 18 18 18 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">10 10 10 10 15 15 15 15 17 17 17 17 17 17 11 11 15 15 15 15 15 15 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">1 6 1 6 4 5 4 5 37 38 39 37 38 39 2 6 3 5 3 4 3 4 19 41 42 19 41 42 9 12 21 9 12 21 9 12 21 14 22 23 14 22 23 14 22 23 1 3 1 3 1 3 2 4 2 4 2 4 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 31 32 33 31 32 33 31 32 33 16 29 30 16 29 30 16 29 30 34 35 36 34 35 36 34 35 36 20 43 44 20 43 44 20 43 44 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-173.2503 10.2431 5.0765 -171.4301 7.1872 -173.2562 -171.1075 8.4491 -127.6487 113.5352 -6.6802 50.7253 -68.0909 171.6937 157.4333 -26.3278 1.3168 -178.2422 -178.5651 1.0082 5.3415 -175.0853 -177.489 61.1934 -57.5901 -1.3173 -122.6349 118.5817 -60.291 62.1383 179.8563 58.6362 -178.9344 -61.2164 -179.8165 -57.3871 60.3309 -177.0863 63.3747 -57.371 64.5651 -54.9739 -175.7196 -58.6568 -178.1958 61.0585 -89.8347 86.7935 29.0253 -154.3464 151.0078 -32.3639 98.301 -77.9577 -20.7735 162.9679 -142.4077 41.3337 -177.1249 61.7619 -57.0715 60.7586 -60.3546 -179.188 -56.2739 -177.387 63.7795 167.7928 51.116 -73.8714 -68.4351 174.8881 49.9007 48.7996 -67.8773 167.1354 -57.159 66.2656 -175.4018 65.5425 -171.0329 -52.7003 179.6871 -56.8883 61.4444 176.823 55.6285 -63.0746 -59.8156 178.9899 60.2868 54.843 -66.3515 174.9453 -60.4777 60.111 179.8435 61.1284 -178.2829 -58.5504 177.728 -61.6833 58.0492 -61.8591 177.1396 60.1255 60.0125 -60.9888 -178.0029 177.1492 56.1479 -60.8662 -56.1004 65.1847 -175.3571 64.8928 -173.8221 -54.3639 -178.6749 -57.3899 62.0683</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">266</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15225 NPrTT= 75967 LenC2= 13597 LenP2D= 42681.</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= 254 RedAO= T EigKep= 1.50D-03 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 34 out of a maximum of 266</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00077 0.00182 0.00212 0.00277 0.00358 0.00429 0.00439 0.00492 0.00496 0.00575 0.00711 0.00834 0.00893 0.01213 0.01464 0.01811 0.02006 0.03004 0.03195 0.03523 0.03548 0.03601 0.03700 0.04070 0.04427 0.04557 0.04749 0.04845 0.04855 0.04912 0.05021 0.05137 0.05288 0.05442 0.05537 0.05543 0.05585 0.05605 0.05614 0.05640 0.05808 0.05886 0.06489 0.07217 0.07806 0.08262 0.08368 0.08490 0.08546 0.09125 0.09807 0.12158 0.12234 0.12358 0.12380 0.13986 0.15263 0.15659 0.15739 0.15822 0.15919 0.15978 0.15988 0.16000 0.16006 0.16015 0.16039 0.16056 0.16110 0.16143 0.16180 0.16260 0.16580 0.17371 0.19164 0.21074 0.21369 0.21858 0.22253 0.22565 0.23200 0.23389 0.23883 0.24711 0.25134 0.25477 0.25979 0.28318 0.28797 0.29209 0.29356 0.29924 0.30015 0.30258 0.30539 0.30890 0.31022 0.32421 0.33606 0.33775 0.33989 0.34037 0.34090 0.34105 0.34149 0.34183 0.34251 0.34255 0.34278 0.34279 0.34280 0.34289 0.34308 0.34334 0.34350 0.34362 0.34365 0.34374 0.34537 0.34625 0.34753 0.34886 0.34984 0.35487 0.36562 0.37647 0.40365 0.42267 0.44330 0.45561 0.48585 0.52758 0.63034 0.86897 0.90773</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.23412220D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00134512 0.00000183 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000146 0.00000037 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="256">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000081 0.000015 0.008961 0.001345</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">-2.273308e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">10 11 10 15 17 11 15 15 18 40 7 8 10 11 9 12 21 14 22 23 13 24 25 26 27 28 16 29 30 31 32 33 34 35 36 37 38 39 19 41 42 20 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.2619 1.2616 1.4266 1.4215 1.4775 1.4018 1.3285 1.3753 1.4759 1.0199 1.616 1.5513 1.5353 1.5556 1.5544 1.5478 1.1116 1.5443 1.1037 1.1041 1.5485 1.1085 1.1071 1.105 1.1027 1.1042 1.5441 1.1099 1.1082 1.1047 1.1033 1.1054 1.1062 1.1063 1.1056 1.1046 1.1069 1.101 1.5458 1.1027 1.1086 1.5429 1.1076 1.1105 1.1049 1.1056 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">10 10 15 11 15 15 18 7 7 7 8 8 10 6 6 6 9 9 12 6 6 6 14 14 22 7 7 7 13 13 24 1 1 3 2 2 4 7 7 7 26 26 27 9 9 9 16 16 29 8 8 8 31 31 32 3 3 4 13 13 13 34 34 35 3 3 3 37 37 38 5 5 5 19 19 41 18 18 18 20 20 43 19 19 19 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">15 17 17 15 18 40 40 8 10 11 10 11 11 9 12 21 12 21 21 14 22 23 22 23 23 13 24 25 24 25 25 3 6 6 4 6 6 26 27 28 27 28 28 16 29 30 29 30 30 31 32 33 32 33 33 4 5 5 34 35 36 35 36 36 37 38 39 38 39 39 19 41 42 41 42 42 20 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">119.7555 118.2439 121.8996 119.9379 123.0205 119.2918 117.6875 111.7404 105.828 106.3188 110.3224 111.415 111.0204 112.1357 111.6584 106.3273 111.1704 107.7362 107.5027 114.4098 108.5084 107.6508 109.0321 108.8428 108.2314 113.0964 109.2719 110.537 108.8917 108.3653 106.45 119.7433 123.7727 116.4007 121.3766 121.4368 116.9982 109.5812 112.3247 111.3408 107.9147 107.7781 107.7344 112.2605 109.1201 110.2289 109.4651 109.2502 106.339 111.2861 111.0166 109.9562 109.3131 107.4361 107.7006 124.3044 115.8717 119.7919 110.9709 110.9504 111.47 107.5543 107.9252 107.8049 111.042 111.5994 106.7232 110.1105 109.0558 108.181 112.2698 106.1301 109.177 111.1481 110.1037 107.8402 113.2781 107.4057 109.8663 109.7969 110.1465 106.0613 110.834 111.3526 111.134 107.3807 108.1174 107.8628</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">15 15 17 17 10 10 17 17 10 10 10 15 15 15 15 15 11 11 18 18 40 40 15 15 15 40 40 40 8 8 8 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 12 12 12 21 21 21 6 6 6 9 9 9 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 9 9 9 29 29 29 30 30 30 5 5 5 41 41 41 42 42 42 18 18 18 43 43 43 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">10 10 10 10 15 15 15 15 17 17 17 17 17 17 11 11 15 15 15 15 15 15 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">1 6 1 6 4 5 4 5 37 38 39 37 38 39 2 6 3 5 3 4 3 4 19 41 42 19 41 42 9 12 21 9 12 21 9 12 21 14 22 23 14 22 23 14 22 23 1 3 1 3 1 3 2 4 2 4 2 4 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 31 32 33 31 32 33 31 32 33 16 29 30 16 29 30 16 29 30 34 35 36 34 35 36 34 35 36 20 43 44 20 43 44 20 43 44 45 46 47 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-174.5078 8.6876 1.9083 -174.8963 11.0295 -171.0404 -165.2514 12.6786 -122.4698 114.2639 -3.7288 53.8653 -69.401 172.6063 162.158 -22.7618 -3.4426 178.7036 -176.8809 1.1488 3.2925 -178.6777 126.2231 4.604 -111.3875 -53.9477 -175.5669 68.4417 -54.1891 71.334 -171.6961 65.9222 -168.5547 -51.5848 -175.9469 -50.4237 66.5462 179.532 57.5561 -59.3634 62.0924 -59.8834 -176.8029 -61.6961 176.3281 59.4086 -93.0341 83.628 28.0001 -155.3377 152.0166 -31.3212 99.4494 -75.6276 -22.5154 162.4076 -145.9074 39.0156 -157.0282 81.5054 -35.3238 77.182 -44.2844 -161.1136 -40.3652 -161.8316 81.3392 -177.9419 62.1239 -58.8042 -51.8872 -171.8214 67.2505 65.8016 -54.1325 -175.0607 -61.7703 60.23 179.3094 59.9189 -178.0808 -59.0014 177.7849 -60.2147 58.8647 -178.6219 59.8449 -56.5828 -56.9415 -178.4747 65.0976 58.4609 -63.0723 -179.5 -58.6896 60.8231 -179.0164 62.646 -177.8413 -57.6808 178.7161 -61.7711 58.3893 -65.1844 173.3988 58.4656 53.521 -67.8958 177.171 172.9528 51.536 -63.3972 -60.1619 59.3065 179.5856 59.9016 179.37 -60.3509 176.3418 -64.1897</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.2970"
                                 y3="-0.0417"
                                 z3="-2.3198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.2565"
                                 y3="-2.5426"
                                 z3="1.3671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.7331"
                                 y3="0.2756"
                                 z3="-1.2142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.1706"
                                 y3="-0.8501"
                                 z3="0.8344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.7853"
                                 y3="0.5694"
                                 z3="-0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.1306"
                                 y3="-0.7924"
                                 z3="-0.0359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7112"
                                 y3="0.3333"
                                 z3="0.8341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.2481"
                                 y3="-1.7899"
                                 z3="-0.3830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8305"
                                 y3="1.1051"
                                 z3="0.1169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.5894"
                                 y3="-0.1755"
                                 z3="-1.3209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.0390"
                                 y3="-1.4942"
                                 z3="0.7632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2378"
                                 y3="-0.2552"
                                 z3="2.1427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3833"
                                 y3="2.2784"
                                 z3="0.9296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.7067"
                                 y3="-2.9553"
                                 z3="-1.1810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.5463"
                                 y3="-0.0225"
                                 z3="-0.1034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.4309"
                                 y3="3.0523"
                                 z3="0.1433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.2797"
                                 y3="1.0530"
                                 z3="-2.3261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.6717"
                                 y3="0.2893"
                                 z3="1.0805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.9406"
                                 y3="1.1281"
                                 z3="0.9701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.7338"
                                 y3="0.8349"
                                 z3="-0.2959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.9174"
                                 y3="1.0492"
                                 z3="1.0885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.0395"
                                 y3="-1.3324"
                                 z3="-0.9858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.7281"
                                 y3="-2.2112"
                                 z3="0.5059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.6748"
                                 y3="0.4500"
                                 z3="-0.1222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.4636"
                                 y3="1.5171"
                                 z3="-0.8284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.4516"
                                 y3="0.5518"
                                 z3="2.8533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.5213"
                                 y3="-0.8924"
                                 z3="2.6653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.1743"
                                 y3="-0.8073"
                                 z3="2.0185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.5685"
                                 y3="2.9560"
                                 z3="1.2093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.8500"
                                 y3="1.9248"
                                 z3="1.8544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.2067"
                                 y3="-2.6425"
                                 z3="-2.1023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.0154"
                                 y3="-3.5896"
                                 z3="-0.6217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.5392"
                                 y3="-3.6026"
                                 z3="-1.4813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.0059"
                                 y3="3.4652"
                                 z3="-0.7771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.2748"
                                 y3="2.4090"
                                 z3="-0.1256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.8154"
                                 y3="3.8843"
                                 z3="0.7417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.2273"
                                 y3="0.6096"
                                 z3="-2.6474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.4637"
                                 y3="2.0748"
                                 z3="-1.9796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.5978"
                                 y3="1.0888"
                                 z3="-3.1793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.0684"
                                 y3="1.2710"
                                 z3="-0.6770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.9375"
                                 y3="-0.7744"
                                 z3="1.0905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.1869"
                                 y3="0.5201"
                                 z3="2.0366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.5754"
                                 y3="0.9274"
                                 z3="1.8412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.6893"
                                 y3="2.1954"
                                 z3="0.9950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.9819"
                                 y3="-0.2291"
                                 z3="-0.3648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.1867"
                                 y3="1.1204"
                                 z3="-1.1991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.6720"
                                 y3="1.3993"
                                 z3="-0.2873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 27 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17939999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H27N3O2/c1-6-9-11(4)15(8-3)12(19)17-14(16-10-7-2)18(5)13(15)20/h11,16H,6-10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,14,12,17,13,19,8,9,18,7,11,10,15,6,5,4,3,2,1/CRV:12.3,13.3,14.3,17.2,19.1,20.1/rA:47O1O1NN2NCCCCC3C3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s7;s9;s8;s3s4s5;s13;s3;s5;s18;s19;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.948890 4.315042 5.887040 0.000000 3.605156 3.429776 1.408558 1.305964 1.376877 2.786233 3.408344 4.195158 4.525085 2.463114 2.330252 4.406646 5.537345 4.510493 0.000000 5.045892 7.087045 6.018286 6.861716 7.632784 5.070090 3.907292 5.337463 2.520628 5.226825 6.351671 4.443742 1.521399 6.728023 6.726230 0.000000 2.799605 5.378473 1.462684 3.690861 2.811240 3.802639 4.410251 4.929817 4.781705 2.452177 4.215563 5.835612 5.817625 5.127993 2.483580 6.534990 0.000000 6.029891 4.851036 3.728432 2.759402 1.426722 5.047624 5.388716 6.442743 6.623644 4.913220 4.129267 6.028842 7.331597 6.676002 2.452787 8.611889 4.232000 0.000000 7.148393 6.375068 4.816739 4.259647 2.429414 6.446691 6.700496 7.875469 7.817831 6.126088 5.631668 7.403914 8.403103 8.092465 3.741331 9.602664 4.926740 1.525084 0.000000 7.368633 7.075081 5.114987 4.993956 2.975002 7.059440 7.546955 8.402850 8.578499 6.484936 6.314398 8.407229 9.311662 8.397027 4.278709 10.413015 4.899825 2.538585 1.522461 0.000000 3.598704 3.662709 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1.761938 0.000000 5.333508 4.074625 5.173312 4.377398 5.964648 3.449549 2.161736 3.999826 2.817373 4.628250 3.791474 1.096317 2.747696 5.397240 5.005507 4.185000 6.403123 6.380167 7.650045 8.774872 2.390752 4.316773 3.636057 3.218724 3.806161 0.000000 5.062136 2.451163 4.636493 3.255812 5.272294 2.731140 2.211718 3.259736 3.492614 4.155980 2.485430 1.092020 4.066162 4.368518 4.222866 5.512433 6.045185 5.556551 6.979418 8.024260 2.573092 3.978575 2.803321 3.769583 4.347362 1.728154 0.000000 4.788658 3.456754 5.185634 4.503563 6.441564 2.897842 2.201007 2.755096 2.718741 4.269950 3.446406 1.094199 3.278861 4.123658 5.234734 4.471234 6.494181 6.996434 8.408122 9.349199 3.066772 3.052822 2.111395 2.532568 3.743363 1.751097 1.777077 0.000000 4.801819 5.966980 4.894738 5.348627 5.985465 4.203401 2.784653 5.016138 2.165136 4.486094 5.138254 3.360417 1.096026 6.434260 5.246544 2.148060 5.561394 6.787339 7.732077 8.700165 2.525195 4.840525 5.217298 3.045789 2.496730 2.914889 4.245792 3.896694 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">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</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.2885 -7.4970 4.5272</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.7567 -9.1004 -7.6562 7.2885 -7.4970 4.5272</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">82.0314 9.6497 2.4898 10.5490 4.3093 17.9609 24.4896 11.2832 -21.9006 -3.1265</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5603.9575 -1968.4064 -1286.4588 116.2096 85.4870 26.1027 27.0209 -13.0514 -19.7542 -1297.5778 -1208.2085 -549.1891 2.9134 -0.7218 11.4859</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.166206"
                                 y3="0.183338"
                                 z3="-2.375765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.070677"
                                 y3="-2.493855"
                                 z3="1.282212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.751757"
                                 y3="0.675519"
                                 z3="-1.153859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a4"
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                                 id="a43"
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                           </atom>
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                                 y3="1.80828"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 27 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17939999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H27N3O2/c1-6-9-11(4)15(8-3)12(19)17-14(16-10-7-2)18(5)13(15)20/h11,16H,6-10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,14,12,17,13,19,8,9,18,7,11,10,15,6,5,4,3,2,1/CRV:12.3,13.3,14.3,17.2,19.1,20.1/rA:47O1O1NN2NCCCCC3C3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s7;s9;s8;s3s4s5;s13;s3;s5;s18;s19;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.830542 2.867237 3.754637 2.203900 1.111649 3.538657 2.169016 2.621303 2.773994 2.160152 2.665328 4.794249 2.840013 4.150488 3.978536 4.629600 6.084723 6.580867 0.000000 2.652168 3.915525 4.160738 4.662761 6.216130 2.170655 2.813185 1.103725 2.654789 2.754037 3.509553 3.599193 4.180503 2.171318 4.876030 4.805176 5.169093 7.297534 8.450791 8.284711 3.764347 0.000000 3.930228 2.633875 4.630802 4.146445 6.191417 2.159659 2.814928 1.104077 3.360862 3.472383 2.770490 2.851563 4.808121 2.169123 4.835922 5.732708 5.934996 6.969296 8.158933 7.965662 3.833006 1.788766 0.000000 3.837288 4.861770 4.875757 5.249091 6.589303 3.044578 2.186851 2.946822 1.108523 3.747463 4.343036 2.676232 2.176720 4.419144 5.422349 2.778207 5.869041 7.577365 8.965898 9.197801 3.069864 2.379939 2.991416 0.000000 2.429450 5.071948 3.653518 4.797296 5.620611 2.700760 2.202068 3.054097 1.107083 2.606100 4.185340 3.499719 2.168786 4.285211 4.545526 2.781457 4.355748 6.831295 8.106592 8.334096 2.658964 2.439055 3.659547 1.774684 0.000000 5.445452 4.258829 5.231951 4.487280 5.937205 3.575943 2.182405 4.193270 2.733071 4.687475 3.938186 1.104977 2.883927 5.662293 5.028393 4.187181 6.475155 6.425960 7.948336 8.463573 2.525147 4.372025 3.809176 2.841450 3.806481 0.000000 5.231503 2.693654 4.564822 3.116884 4.963056 2.903906 2.215405 3.692500 3.529725 4.201576 2.573968 1.102669 4.173733 4.892593 4.012481 5.606923 5.974909 5.262820 6.712498 7.071390 2.488285 4.306129 3.275600 3.747612 4.376617 1.785057 0.000000 4.992915 3.192723 5.148083 4.266034 6.205183 2.862776 2.204258 2.909000 2.882828 4.292493 3.229242 1.104211 3.794264 4.281328 5.038023 4.924547 6.519016 6.765326 8.179027 8.371241 3.093676 3.258010 2.214340 2.568230 3.770193 1.784753 1.782392 0.000000 4.369254 6.117088 4.430814 5.259776 5.524749 4.145166 2.827882 5.060603 2.180718 4.111608 5.149577 3.704120 1.109909 6.425247 4.895694 2.181323 4.985874 6.505837 7.907665 8.584991 2.459771 4.737723 5.399025 3.091248 2.513377 3.382614 4.429337 4.454616 0.000000 5.300837 5.951338 5.486536 5.673360 6.499848 4.388975 2.818987 5.017705 2.193754 4.927014 5.284280 2.934861 1.108203 6.538328 5.716910 2.177272 6.354611 7.273055 8.776147 9.421655 2.890102 4.732673 4.990277 2.551379 3.093672 2.224176 3.801358 3.502797 1.775405 0.000000 2.660053 3.885973 3.836803 4.467267 5.817627 2.892885 4.378172 2.200823 4.745954 2.792603 3.544569 5.277815 6.240880 1.104661 4.565312 6.984841 4.613330 6.893683 7.660260 7.070220 4.992576 2.526963 3.098286 4.808672 4.265316 6.264375 5.559198 5.078207 6.476248 6.869601 0.000000 3.937949 2.571537 4.337666 3.912557 5.782723 2.876307 4.370734 2.196363 5.169721 3.500312 2.800182 4.787556 6.672676 1.103261 4.513628 7.650227 5.456606 6.534509 7.327630 6.685358 5.035661 3.096220 2.521385 5.135062 5.061831 5.874428 4.791227 4.469586 6.969504 7.042651 1.801000 0.000000 4.036799 3.965792 5.274074 5.346743 7.123939 3.546457 4.805542 2.184463 5.093524 4.086187 4.109841 5.268744 6.638381 1.105387 5.791536 7.298172 6.246527 8.043539 8.915018 8.328100 5.682463 2.501328 2.497707 4.770907 4.864349 6.243065 5.602028 4.710230 7.132683 7.095582 1.781552 1.783436 0.000000 4.641516 7.498629 5.800774 7.083749 7.504422 5.227470 4.281941 5.504288 2.822342 5.033817 6.629402 5.208762 2.197837 6.743682 6.691098 1.106234 6.115183 8.686462 9.994120 10.454819 4.454077 4.703564 5.925831 3.121117 2.580700 4.972751 6.194356 5.505491 2.550301 3.104370 6.683049 7.592800 7.150466 0.000000 5.539134 7.366488 6.648567 7.398098 8.250887 5.428774 4.278575 5.473189 2.838861 5.727623 6.737817 4.691027 2.197596 6.861196 7.316783 1.106258 7.282124 9.275086 10.695398 11.154783 4.706279 4.709418 5.561936 2.595038 3.159925 4.264574 5.759201 4.767586 3.107542 2.540150 7.076149 7.667953 7.123960 1.784871 0.000000 6.047458 8.106693 6.746069 7.648674 8.039395 6.101986 4.785088 6.543871 3.533902 6.154905 7.300931 5.320316 2.203653 7.947041 7.361391 1.105594 7.168552 9.025435 10.427402 11.095490 4.799726 5.893804 6.746089 3.802038 3.793134 4.725060 6.254640 5.727990 2.525512 2.525819 8.040049 8.681279 8.390610 1.788557 1.787210 0.000000 3.539215 5.795952 2.138965 4.017610 2.818831 4.553217 5.348059 5.617753 5.953140 3.245318 4.688392 6.654714 6.663122 5.600448 2.818533 7.621235 1.104626 4.134675 4.430361 4.295230 4.859410 5.904996 6.546310 6.836251 5.379792 7.330980 6.627490 7.276587 6.056174 7.384502 4.906868 5.661548 6.610583 7.208958 8.363631 8.271026 0.000000 3.476746 6.146677 2.147617 4.225686 2.857598 4.478662 4.716973 5.725893 5.091405 3.202449 4.902734 6.090923 5.431601 6.164095 2.931029 6.331229 1.106902 4.252124 4.937508 5.324825 4.014234 5.821494 6.597663 6.115469 4.568397 6.529413 6.208082 6.864936 4.645113 6.171119 5.603546 6.404048 7.170078 5.948483 7.209745 6.826177 1.812800 0.000000 2.206438 5.896256 2.081224 4.494338 3.886276 4.006800 4.661421 4.864175 4.826535 2.478831 4.733078 6.152268 5.543963 5.033988 3.401762 6.256179 1.101049 5.351505 5.983137 5.946694 4.355068 4.831190 5.889626 5.669137 4.032733 6.756859 6.423293 6.681026 5.039770 6.433636 4.271190 5.441451 5.934237 5.692883 6.967106 6.960738 1.796300 1.788320 0.000000 4.753655 5.536430 2.525613 3.254848 1.019942 4.733638 5.039021 6.170611 5.965968 3.938098 4.435908 6.038778 6.354770 6.537087 2.074715 7.579028 2.400578 2.148818 2.787570 3.439462 4.197921 6.622800 6.838551 6.957480 5.778405 6.540517 5.760640 6.901666 5.589039 6.793018 6.188170 6.412097 7.635304 7.460951 8.403759 8.047972 2.337726 2.188944 3.497069 0.000000 6.115829 4.188614 3.941432 2.313542 2.073313 4.805599 5.129007 6.144578 6.556498 4.919842 3.641931 5.391518 7.106971 6.497446 2.535020 8.593712 4.765096 1.102749 2.198963 2.802329 4.491715 6.964355 6.386818 7.309420 6.790117 5.984704 4.613141 6.164139 6.625483 7.145954 6.590356 5.964221 7.548382 8.798736 9.196632 9.118715 4.683946 4.912101 5.774305 2.989305 0.000000 6.620028 5.623525 4.350366 3.495291 2.117106 5.663459 5.613556 7.158603 6.843507 5.524497 4.852005 6.008394 7.034110 7.710424 3.164248 8.461466 4.811239 1.108591 2.190070 3.529236 4.699785 7.800978 7.480318 7.751643 7.058550 6.343650 5.367362 6.962723 6.326426 7.073242 7.692847 7.356343 8.793145 8.663569 9.221377 8.796546 4.819958 4.550369 5.886994 2.563494 1.787201 0.000000 8.011694 6.607581 5.713018 4.728562 3.433120 7.168632 7.534005 8.508358 8.858652 6.956234 6.082397 7.902308 9.269881 8.668797 4.523715 10.697222 5.982133 2.154174 1.107593 2.182879 6.771441 9.293299 8.852542 9.704235 8.965272 8.413389 7.133356 8.712186 8.607814 9.361868 8.578370 8.088239 9.730132 10.811962 11.420990 11.115913 5.534745 5.950645 7.061857 3.770878 2.555794 2.435402 0.000000 7.176770 6.897460 4.912105 4.740099 2.761651 6.873242 7.275455 8.254885 8.404609 6.295292 6.103029 7.972256 8.776452 8.399678 4.053296 10.080651 4.779346 2.188441 1.110491 2.189536 6.444451 8.892268 8.797729 9.345859 8.320041 8.481608 7.406012 8.824262 8.005059 9.055467 8.104529 7.992800 9.490675 10.037624 10.895133 10.487375 4.238099 4.638159 5.840122 2.620231 3.111472 2.551488 1.772155 0.000000 7.040313 5.234025 5.039055 3.876671 3.506285 6.165106 7.024337 7.204511 8.403088 6.030673 4.937970 7.428123 9.214924 6.980327 3.962322 10.621905 5.517383 2.847709 2.194065 1.104857 6.578733 8.106337 7.566710 9.083189 8.408957 8.217136 6.682891 7.985514 8.767349 9.412865 6.890681 6.237155 7.961436 10.650878 11.190489 11.264942 4.921864 5.954662 6.434628 4.091001 2.623773 3.821670 2.532540 3.110737 0.000000 6.003302 5.526876 4.040254 3.823629 2.804255 5.746824 6.682985 6.828809 7.860364 5.182522 4.891944 7.442606 8.663562 6.566046 3.348508 9.945824 4.125975 2.849351 2.201165 1.105580 6.184243 7.570094 7.430147 8.634197 7.653265 8.231921 6.916447 8.044226 8.126395 9.055656 6.213650 6.036071 7.591085 9.808273 10.595224 10.595012 3.343109 4.599386 5.005663 3.026560 3.133271 3.884839 3.110869 2.575214 1.781233 0.000000 7.782795 6.841103 5.748458 5.218718 4.092350 7.387524 8.227842 8.483317 9.481116 6.928648 6.367141 8.830803 10.193988 8.201465 4.897689 11.527137 5.774004 3.538183 2.197908 1.104920 7.659840 9.280007 8.991703 10.264982 9.347624 9.566778 8.168706 9.464508 9.604678 10.495719 7.909253 7.561764 9.198338 11.442906 12.203406 12.111044 4.951854 6.083028 6.690119 4.268739 3.828589 4.367732 2.539965 2.519946 1.789077 1.786774 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4671847 0.2043714 0.1890118</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= 245 245 245 246 246 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15225 NPrTT= 75967 LenC2= 13620 LenP2D= 42681.</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= 254 RedAO= T EigKep= 1.93D-03 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 247 247 247 247 247 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-900.694288075296</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.196439185027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.497848890269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.894061851021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.697622665994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.760529002226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.133532848796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.259255146862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.498726144637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.291618622402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032363475540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.310605649589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018987027187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311436429842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000830780253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311569381140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132951298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311588515702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019134562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311590403301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001887599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311662562099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072158798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311663293100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000731001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311662901724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000391376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311663393477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000491753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311663404215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311663404677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311663404821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.311663404823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-901.311663405</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.981840005817e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.552593082779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.026540782591e+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=532916613.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215748 IEndB=      215748 NGot=  2818572288 MDV=  2293946236</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2293946236 LenY=  2293881279</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=  32385 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">1.76635293e+00 2.19322183e+00 -5.77280215e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010064572 0.011314674 -0.038481643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005659142 -0.039866191 0.026165638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008191348 0.012254126 -0.021572002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021556988 -0.005304888 0.017077894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024046782 0.006402552 -0.025976901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011789244 -0.014639962 -0.011164855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011403582 0.009703486 0.011508226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000817102 -0.009091206 -0.006406842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001114266 0.007550669 0.003550553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004656956 -0.015098556 0.041993241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002254621 0.022129187 -0.015526551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002125343 0.008396301 0.017505220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000777757 -0.001368824 0.000406888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001891343 -0.017800721 -0.011448549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001002160 0.005318662 0.003344285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001659791 0.004803373 0.000203129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009782323 0.003468610 0.000534307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014446681 -0.001401457 0.022477804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001660551 0.000485094 -0.001313511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006791674 0.001011342 -0.001084835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006383946 0.005070858 0.000894288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000929300 0.007800089 -0.001635120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918661 0.003030430 0.007632344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003084264 -0.006160280 -0.002254794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001761696 0.000701582 -0.008259076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002490109 0.006251004 0.002796675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004507938 -0.006817205 -0.000720871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003845049 -0.004068895 -0.002541593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006629799 0.004610831 0.003881939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781696 -0.002760396 0.007425136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002184564 0.003408541 -0.006585403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003822922 -0.001178149 0.005817087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004596938 -0.004868952 -0.003623575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001495849 0.002751736 -0.006981870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005731932 -0.003660772 -0.002695893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004165443 0.006218751 0.002284664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005782647 -0.002025768 -0.005551114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492274 0.009983699 -0.002025376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006474651 -0.003211666 0.000472291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000209836 0.002531509 -0.003938661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001213900 -0.006958424 0.001714515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004899003 -0.002972470 0.005712267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001063986 -0.001078884 0.005554971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002234923 0.007767411 0.002720076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001248571 -0.006492073 -0.001699522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002339156 0.001025663 -0.007903611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005935805 0.002835557 -0.002281268</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041993241</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009943774</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-901.335374261959</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336466759535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001092497576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336460216394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006543141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336469805242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009588848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336511443523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041638281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336511028722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000414801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336511848246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000819524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336512166608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336512236374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336512240022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336512240374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336512240438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336512240442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-901.336512240</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.967970361751e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.517119198012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009749124940e+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=532916613.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215748 IEndB=      215748 NGot=  2818572288 MDV=  2293946236</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2293946236 LenY=  2293881279</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=  32385 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">
                  <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="254">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-18.759355 -18.730532 -14.069846 -14.051389 -13.985421 -10.034595 -10.020226 -9.990138 -9.953385 -9.942486 -9.929193 -9.917063 -9.912821 -9.891344 -9.890689 -9.884799 -9.882918 -9.879612 -9.876311 -9.863195 -0.979376 -0.943747 -0.926147 -0.859636 -0.825396 -0.753885 -0.721555 -0.706731 -0.675839 -0.669438 -0.655141 -0.626905 -0.606024 -0.590272 -0.578640 -0.540533 -0.537009 -0.532435 -0.510171 -0.502638 -0.475288 -0.455902 -0.448936 -0.436875 -0.420207 -0.415157 -0.409277 -0.395750 -0.394037 -0.389834 -0.375108 -0.372113 -0.367924 -0.363729 -0.357806 -0.355379 -0.350984 -0.337570 -0.333157 -0.328258 -0.324544 -0.316296 -0.314405 -0.306827 -0.304982 -0.303463 -0.294142 -0.291933 -0.278969 -0.277378 -0.275782 -0.267073 -0.241231 -0.226876 -0.221396 -0.212790 -0.189448 -0.081322 -0.031733 0.017865 0.030330 0.058984 0.075569 0.085026 0.087658 0.088472 0.098937 0.102977 0.107891 0.111797 0.116643 0.117773 0.124055 0.133472 0.134365 0.137094 0.143414 0.146627 0.150916 0.154821 0.159465 0.165020 0.167865 0.168536 0.172920 0.175999 0.177733 0.182060 0.185320 0.188949 0.195350 0.196493 0.197379 0.203351 0.210131 0.211632 0.215740 0.221764 0.226784 0.228643 0.232067 0.243373 0.247806 0.253757 0.261387 0.265440 0.273618 0.275185 0.279335 0.283338 0.283696 0.287828 0.297088 0.298785 0.302967 0.320092 0.323168 0.331084 0.333175 0.337783 0.349629 0.356075 0.365451 0.369995 0.380481 0.385839 0.388732 0.399945 0.402341 0.411070 0.415375 0.427375 0.434632 0.445735 0.455603 0.460723 0.472647 0.483883 0.484540 0.498828 0.504021 0.512308 0.521893 0.530668 0.544614 0.553484 0.564539 0.580277 0.602478 0.623621 0.630038 0.642081 0.656743 0.680124 0.690458 0.703619 0.732432 0.758115 0.774182 0.784549 0.801219 0.812137 0.831307 0.859483 0.864201 0.869785 0.873398 0.887962 0.911185 0.919872 0.928878 0.948430 0.951754 0.960424 0.974162 0.986732 1.002454 1.014778 1.023201 1.034330 1.044512 1.057323 1.061902 1.072340 1.082900 1.087476 1.094278 1.104016 1.107803 1.125977 1.130694 1.139037 1.141317 1.157647 1.162368 1.179231 1.185014 1.206461 1.217949 1.244697 1.253284 1.266320 1.278775 1.305033 1.314220 1.325555 1.380963 1.436947 1.458807 1.485090 1.505746 1.568201 1.771603 1.802306 22.377311 22.443412 22.495376 22.517512 22.536418 22.561876 22.597710 22.599415 22.618654 22.637608 22.655093 22.679124 22.696459 22.705962 22.710391 31.468073 31.523655 31.581071 41.581000 41.607276</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.116462 29.116495 22.044817 22.045428 22.044005 15.958661 15.955941 15.955747 15.956849 15.958588 15.956336 15.959123 15.958732 15.957776 15.958606 15.957074 15.957250 15.957631 15.955999 15.956882 2.301976 2.339034 2.312292 2.054138 2.071658 1.437840 1.446066 1.405611 1.554176 1.383058 1.591832 1.495516 1.379502 1.603004 1.590350 1.469257 1.448064 1.360153 1.545529 1.403339 1.462556 1.355997 1.350028 1.292117 1.035253 0.962800 1.059270 1.359618 1.112324 1.145540 1.207129 1.645691 1.266632 1.409606 1.460206 1.345552 1.285481 1.193292 1.644809 1.393811 1.213210 1.291026 1.182822 1.122928 1.393253 1.170388 1.191377 1.316372 1.208748 1.263592 1.203288 1.393247 1.926038 2.271733 2.071272 1.947772 2.322944 2.094509 2.230118 2.088481 1.322471 1.642199 1.260892 1.180993 1.101996 0.997421 1.056250 1.326190 1.247622 1.336672 1.225500 1.190807 1.058832 1.291004 1.424125 1.202027 1.308794 1.183909 1.276886 1.299185 1.287216 1.137554 1.355746 1.314524 1.290042 1.186047 1.075342 1.155950 1.138161 1.197154 1.287588 1.361961 1.218140 1.415902 1.347996 1.407494 1.240856 1.561617 1.340979 1.538457 1.453791 1.503642 1.644113 1.721454 1.605013 1.758047 1.701632 1.411077 1.433477 1.454612 1.384028 1.420488 1.496098 1.972358 1.217801 1.697071 1.575428 1.950788 1.735500 1.743246 1.802196 1.798618 1.818557 1.820796 1.698586 1.564726 2.095743 2.237140 2.314035 2.303921 2.214957 2.351581 2.886202 2.415181 2.199032 2.420505 2.378114 2.551660 2.284786 2.440326 2.295819 2.363034 2.398868 2.004600 2.034286 2.332534 2.042625 2.240139 2.020628 2.093119 2.160628 2.298438 2.051423 2.463573 2.124637 2.217662 2.399168 2.518528 2.452239 2.769645 2.576917 2.601833 2.750205 2.448241 2.873453 2.829154 2.643327 3.053498 2.784793 2.797399 2.871339 2.930575 2.959210 2.983313 3.024442 2.867910 2.846033 2.944985 2.832082 2.913183 2.587903 2.751173 2.606270 2.583690 2.677694 2.656810 2.615319 2.882474 2.654470 2.753178 2.713171 2.681441 2.716683 2.685364 2.816183 2.660764 2.710437 2.637955 2.800755 2.789095 2.661459 2.771632 2.817200 2.778113 2.987200 2.692371 3.149692 3.083994 3.005355 4.057785 3.634171 4.020381 5.280233 5.289021 57.397927 57.406446 57.412889 57.401863 57.393313 57.409227 57.408170 57.398259 57.403195 57.374187 57.384846 57.390120 57.394331 57.391214 57.387632 80.071162 80.072889 80.070915 105.840268 105.840289</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.967970361751D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15393.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 15:23:59 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.204774 -0.181021 -0.180051 0.034158 -0.376132 0.068434 -0.066169 -0.447678 -0.399404 0.151030 -0.077378 -0.812425 -0.399845 -0.777256 0.189571 -0.706934 -0.688623 -0.315304 -0.448500 -0.670186 0.231810 0.228400 0.239992 0.215272 0.222600 0.224340 0.275394 0.223194 0.194835 0.221761 0.228425 0.265510 0.209909 0.211022 0.215058 0.217727 0.241311 0.231407 0.292499 0.330870 0.243644 0.251297 0.229459 0.210139 0.228271 0.193116 0.231227</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13251 0.85914 0.97156 0.87303 1.17804 1.12607 1.07404 0.37372 0.39520 0.26009 1.13253 0.85913 0.97403 0.87031 1.27007 1.04292 1.05776 0.41878 0.24105 0.34172 1.15919 0.83099 0.82011 0.72352 1.00526 1.08486 0.99420 0.15721 0.29597 0.14200 1.15960 0.83042 0.87005 0.73171 1.02552 0.92330 1.03169 0.20844 0.00234 0.24595 1.15911 0.83118 0.81878 0.73384 1.02292 1.04881 1.04821 0.21756 0.25663 0.25841 1.17436 0.81377 0.72003 0.61286 0.87210 0.87050 0.84437 0.06212 0.00789 -0.03024 1.17441 0.81397 0.72203 0.61347 0.87384 0.86067 0.84328 0.07165 0.06810 -0.00181 1.17426 0.81418 0.72200 0.65954 0.88257 0.86930 0.91495 0.16763 0.07621 0.13044 1.17428 0.81416 0.72094 0.65139 0.87372 0.87375 0.91410 0.10073 0.09963 0.18010 1.17459 0.81383 0.78791 0.30390 0.80127 0.77964 0.87796 0.05511 0.14228 0.07226 1.17454 0.81390 0.78239 0.36836 0.86250 0.83290 0.78153 0.19519 0.03470 0.20442 1.17423 0.81425 0.72235 0.72250 0.92875 0.91683 0.86776 0.24742 0.19919 0.16256 1.17431 0.81424 0.72312 0.61771 0.87911 0.86835 0.90124 0.11600 0.11291 0.17678 1.17422 0.81433 0.72104 0.71018 0.91631 0.89306 0.90284 0.22384 0.18565 0.20388 1.17441 0.81439 0.78310 0.18688 0.83902 0.85226 0.84402 0.05999 0.07099 0.14343 1.17426 0.81436 0.72479 0.68614 0.88037 0.91064 0.90874 0.16612 0.21798 0.21334 1.17421 0.81436 0.72973 0.72959 0.96060 0.87979 0.85960 0.22390 0.14730 0.15373 1.17432 0.81425 0.73207 0.64407 0.82996 0.97862 0.82627 0.04037 0.21701 0.09856 1.17431 0.81430 0.72598 0.61060 0.86201 0.88621 0.90376 0.10322 0.11751 0.16440 1.17425 0.81441 0.72532 0.68006 0.91999 0.88019 0.90474 0.20793 0.15469 0.19704 0.51682 0.28033 0.51482 0.25524 0.51229 0.26961 0.51349 0.28443 0.51260 0.24631 0.51152 0.27635 0.51106 0.23050 0.51069 0.26707 0.51431 0.29529 0.51551 0.28351 0.51122 0.25880 0.50978 0.23920 0.51118 0.27940 0.51064 0.27567 0.51070 0.27612 0.51142 0.27398 0.50918 0.24753 0.51070 0.26217 0.49938 0.20537 0.49638 0.18453 0.50375 0.22188 0.51429 0.26338 0.51194 0.27276 0.51370 0.29906 0.50914 0.26117 0.51056 0.28074 0.51080 0.27241</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.243389 -0.208294 -0.213305 -0.029021 -0.395451 0.052241 -0.039617 -0.411080 -0.402817 0.191251 -0.050431 -0.755841 -0.383762 -0.745341 0.231515 -0.696741 -0.672801 -0.355501 -0.362293 -0.658607 0.202842 0.229936 0.218107 0.202081 0.241089 0.212127 0.258441 0.222244 0.190396 0.200979 0.229976 0.251019 0.209423 0.213689 0.213178 0.214596 0.243291 0.227129 0.295246 0.319088 0.274362 0.222324 0.215296 0.187243 0.229690 0.208700 0.216792</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.33915244e+00 2.37056052e+00 -4.40947327e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4038 6.0254 -1.1208</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0105</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.8873 -127.0064 -129.2118</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1375 -7.4150 3.8051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.4812 -5.6379 -7.8433 10.1375 -7.4150 3.8051</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.0173 -6.4067 6.3112 6.7891 1.9331 14.8784 18.8003 2.1326 -23.2045 -3.0573</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5553.6192 -1958.4043 -1339.2171 195.1624 14.8031 149.8536 -0.1962 -53.7548 -34.1779 -1253.3504 -1172.0306 -548.3961 -4.0982 -16.8244 54.1454</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">-901.3365122</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.685E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.348E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.0229753,-4.1916578,-5.8313175,7.5369644,-5.5128467,2.8290011</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H27N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3391524 2.3705605 -0.4409473</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.16620569"
                        y3="0.18333795"
                        z3="-2.37576528">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013410 -0.000006247 0.000025863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000022254 -0.000004795 0.000002970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000055075 0.000039547 0.000011134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000079815 -0.000082387 -0.000035884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000016472 -0.000091197 0.000024396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000017038 -0.000013197 -0.000055118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000031752 0.000041971 0.000028605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000921 0.000002334 0.000009167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006500 -0.000021059 0.000026092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000041353 -0.000059078 -0.000022228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000063417 0.000058922 0.000035420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003928 0.000021750 0.000024275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005916 -0.000007277 -0.000004799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000677 -0.000014937 0.000014304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005135 0.000057626 0.000016337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004274 -0.000006809 -0.000003917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007624 0.000001901 0.000022721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000056419 0.000036299 -0.000027306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016064 -0.000001803 -0.000010117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000016558 0.000009993 0.000002265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005826 -0.000007896 -0.000009207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007833 -0.000011086 0.000005849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001702 -0.000009675 -0.000004041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008941 0.000019156 -0.000007272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005712 0.000001982 -0.000005452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009635 -0.000014572 -0.000016182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012511 0.000013721 -0.000001131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002152 0.000000031 -0.000010789</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008056 0.000004007 -0.000020252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002010 -0.000014887 0.000010606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010153 0.000013667 0.000004443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000008850 0.000012643 0.000005456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002038 -0.000005686 0.000000116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000006367 0.000009729 -0.000008396</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005427 -0.000001757 -0.000006992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000009022 -0.000023130 -0.000000698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003342 -0.000010448 -0.000010673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000006964 0.000010869 0.000001417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000060272 0.000021408 -0.000024587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000040623 0.000010122 0.000004551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000282 0.000009661 0.000008372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000003516 -0.000009192 -0.000001332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000016664 0.000006184 0.000007257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000005157 0.000013411 0.000005824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000010546 0.000009616 0.000016603</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.07067732"
                        y3="-2.49385477"
                        z3="1.28221206"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.75175686"
                        y3="0.67551917"
                        z3="-1.1538589"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.30475197"
                        y3="-0.57119504"
                        z3="0.85960749"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.64895868"
                        y3="1.21163063"
                        z3="0.16208952"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.01793734"
                        y3="-0.77559166"
                        z3="-0.10375853"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.73679305"
                        y3="0.29710321"
                        z3="0.86781875"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.00282963"
                        y3="-1.88040133"
                        z3="-0.56837539"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0109283"
                        y3="0.91026173"
                        z3="0.22228584"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.50924287"
                        y3="0.02681905"
                        z3="-1.30980347"/>
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                        id="a11"
                        x3="0.16641944"
                        y3="-1.37498609"
                        z3="0.7073189"/>
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                        id="a12"
                        x3="-2.05070888"
                        y3="-0.31035793"
                        z3="2.25634909"/>
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                        id="a13"
                        x3="-3.39357726"
                        y3="2.28585158"
                        z3="0.82151737"/>
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                        id="a14"
                        x3="-1.38140457"
                        y3="-2.93410216"
                        z3="-1.51088448"/>
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                        x3="1.54561038"
                        y3="0.40782867"
                        z3="-0.00543037"/>
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                        z3="0.19069316"/>
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                        z3="-2.24450389"/>
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                        id="a18"
                        x3="3.61740443"
                        y3="1.02943245"
                        z3="1.26079869"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.06958024"
                        y3="0.90218846"
                        z3="0.7465932"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.30719876"
                        y3="-0.36436205"
                        z3="-0.10193601"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.00507226"
                        y3="1.11991685"
                        z3="1.02054405"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.85445028"
                        y3="-1.39846253"
                        z3="-1.07894944"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.38432517"
                        y3="-2.38978705"
                        z3="0.33382896"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.86113371"
                        y3="0.21158292"
                        z3="0.35578121"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.87323936"
                        y3="1.03150921"
                        z3="-0.86948957"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.5734421"
                        y3="0.43838658"
                        z3="2.87852695"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.13914045"
                        y3="-0.62084666"
                        z3="2.79348759"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.70722524"
                        y3="-1.19392536"
                        z3="2.16929894"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.55531718"
                        y3="2.99634323"
                        z3="0.66524692"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.53044449"
                        y3="2.20147536"
                        z3="1.91799427"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.02103319"
                        y3="-2.47178994"
                        z3="-2.44719357"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.54618921"
                        y3="-3.46121297"
                        z3="-1.01919996"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.14051076"
                        y3="-3.68934823"
                        z3="-1.78518841"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.56612117"
                        y3="2.979077"
                        z3="-0.90332106"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.54126608"
                        y3="2.18927713"
                        z3="0.36595963"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.93142668"
                        y3="3.85063139"
                        z3="0.61519143"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.20960798"
                        y3="1.21733592"
                        z3="-2.62228549"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.28271005"
                        y3="2.60927906"
                        z3="-1.92257161"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.48597577"
                        y3="1.47812257"
                        z3="-3.05561604"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.81550321"
                        y3="1.97378027"
                        z3="-0.49492875"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.30410203"
                        y3="0.11842642"
                        z3="1.79742338"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.53546558"
                        y3="1.88277012"
                        z3="1.96370378"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.73480101"
                        y3="0.89073026"
                        z3="1.63209405"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.34538267"
                        y3="1.80828019"
                        z3="0.1668336"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.09843983"
                        y3="-1.27616325"
                        z3="0.48606707"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.64691109"
                        y3="-0.38470257"
                        z3="-0.98845374"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.35239135"
                        y3="-0.41600625"
                        z3="-0.45655194"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17939999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H27N3O2/c1-6-9-11(4)15(8-3)12(19)17-14(16-10-7-2)18(5)13(15)20/h11,16H,6-10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,14,12,17,13,19,8,9,18,7,11,10,15,6,5,4,3,2,1/CRV:12.3,13.3,14.3,17.2,19.1,20.1/rA:47O1O1NN2NCCCCC3C3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s7;s9;s8;s3s4s5;s13;s3;s5;s18;s19;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s19;s19;s20;s20;s20;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000030777</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H27N3O2)]</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="-1.16621"
                        y3="0.18334"
                        z3="-2.37577"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.07068"
                        y3="-2.49386"
                        z3="1.28221"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.75176"
                        y3="0.67552"
                        z3="-1.15386"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.30475"
                        y3="-0.5712"
                        z3="0.85961"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.64896"
                        y3="1.21163"
                        z3="0.16209"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.01794"
                        y3="-0.77559"
                        z3="-0.10376"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.73679"
                        y3="0.2971"
                        z3="0.86782"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.00283"
                        y3="-1.8804"
                        z3="-0.56838"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.01093"
                        y3="0.91026"
                        z3="0.22229"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.50924"
                        y3="0.02682"
                        z3="-1.3098"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.16642"
                        y3="-1.37499"
                        z3="0.70732"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.05071"
                        y3="-0.31036"
                        z3="2.25635"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.39358"
                        y3="2.28585"
                        z3="0.82152"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.38141"
                        y3="-2.9341"
                        z3="-1.51088"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.54561"
                        y3="0.40783"
                        z3="-0.00543"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6801"
                        y3="2.8612"
                        z3="0.19069"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.22692"
                        y3="1.5517"
                        z3="-2.2445"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.6174"
                        y3="1.02943"
                        z3="1.2608"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.06958"
                        y3="0.90219"
                        z3="0.74659"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.3072"
                        y3="-0.36436"
                        z3="-0.10194"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.00507"
                        y3="1.11992"
                        z3="1.02054"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.85445"
                        y3="-1.39846"
                        z3="-1.07895"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.38433"
                        y3="-2.38979"
                        z3="0.33383"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.86113"
                        y3="0.21158"
                        z3="0.35578"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.87324"
                        y3="1.03151"
                        z3="-0.86949"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.57344"
                        y3="0.43839"
                        z3="2.87853"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.13914"
                        y3="-0.62085"
                        z3="2.79349"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.70723"
                        y3="-1.19393"
                        z3="2.1693"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.55532"
                        y3="2.99634"
                        z3="0.66525"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.53044"
                        y3="2.20148"
                        z3="1.91799"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.02103"
                        y3="-2.47179"
                        z3="-2.44719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.54619"
                        y3="-3.46121"
                        z3="-1.0192"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.14051"
                        y3="-3.68935"
                        z3="-1.78519"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.56612"
                        y3="2.97908"
                        z3="-0.90332"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.54127"
                        y3="2.18928"
                        z3="0.36596"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.93143"
                        y3="3.85063"
                        z3="0.61519"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.20961"
                        y3="1.21734"
                        z3="-2.62229"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.28271"
                        y3="2.60928"
                        z3="-1.92257"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.48598"
                        y3="1.47812"
                        z3="-3.05562"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.8155"
                        y3="1.97378"
                        z3="-0.49493"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.3041"
                        y3="0.11843"
                        z3="1.79742"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.53547"
                        y3="1.88277"
                        z3="1.9637"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.7348"
                        y3="0.89073"
                        z3="1.63209"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.34538"
                        y3="1.80828"
                        z3="0.16683"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.09844"
                        y3="-1.27616"
                        z3="0.48607"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.64691"
                        y3="-0.3847"
                        z3="-0.98845"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.35239"
                        y3="-0.41601"
                        z3="-0.45655"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
               </bondArray>
               <formula concise="C 15 H 27 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17939999999987</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/C15H27N3O2/c1-6-9-11(4)15(8-3)12(19)17-14(16-10-7-2)18(5)13(15)20/h11,16H,6-10H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,14,12,17,13,19,8,9,18,7,11,10,15,6,5,4,3,2,1/CRV:12.3,13.3,14.3,17.2,19.1,20.1/rA:47O1O1NN2NCCCCC3C3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s7;s9;s8;s3s4s5;s13;s3;s5;s18;s19;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s19;s19;s20;s20;s20;/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-11093.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=000030777-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000030777</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="47">0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000513 0.000112 0.097763 0.025198</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.905670e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1709.2365593070</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.166206"
                                 y3="0.183338"
                                 z3="-2.375765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.070677"
                                 y3="-2.493855"
                                 z3="1.282212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.751757"
                                 y3="0.675519"
                                 z3="-1.153859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.304752"
                                 y3="-0.571195"
                                 z3="0.859607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.648959"
                                 y3="1.211631"
                                 z3="0.16209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.017937"
                                 y3="-0.775592"
                                 z3="-0.103759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.736793"
                                 y3="0.297103"
                                 z3="0.867819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.00283"
                                 y3="-1.880401"
                                 z3="-0.568375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.010928"
                                 y3="0.910262"
                                 z3="0.222286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.509243"
                                 y3="0.026819"
                                 z3="-1.309803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.166419"
                                 y3="-1.374986"
                                 z3="0.707319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.050709"
                                 y3="-0.310358"
                                 z3="2.256349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.393577"
                                 y3="2.285852"
                                 z3="0.821517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.381405"
                                 y3="-2.934102"
                                 z3="-1.510884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.54561"
                                 y3="0.407829"
                                 z3="-0.00543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.6801"
                                 y3="2.8612"
                                 z3="0.190693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.226917"
                                 y3="1.551698"
                                 z3="-2.244504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.617404"
                                 y3="1.029432"
                                 z3="1.260799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.06958"
                                 y3="0.902188"
                                 z3="0.746593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.307199"
                                 y3="-0.364362"
                                 z3="-0.101936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.005072"
                                 y3="1.119917"
                                 z3="1.020544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.85445"
                                 y3="-1.398463"
                                 z3="-1.078949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.384325"
                                 y3="-2.389787"
                                 z3="0.333829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.861134"
                                 y3="0.211583"
                                 z3="0.355781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.873239"
                                 y3="1.031509"
                                 z3="-0.86949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.573442"
                                 y3="0.438387"
                                 z3="2.878527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.13914"
                                 y3="-0.620847"
                                 z3="2.793488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.707225"
                                 y3="-1.193925"
                                 z3="2.169299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.555317"
                                 y3="2.996343"
                                 z3="0.665247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.530444"
                                 y3="2.201475"
                                 z3="1.917994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.021033"
                                 y3="-2.47179"
                                 z3="-2.447194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.546189"
                                 y3="-3.461213"
                                 z3="-1.0192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.140511"
                                 y3="-3.689348"
                                 z3="-1.785188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.566121"
                                 y3="2.979077"
                                 z3="-0.903321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.541266"
                                 y3="2.189277"
                                 z3="0.36596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.931427"
                                 y3="3.850631"
                                 z3="0.615191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.209608"
                                 y3="1.217336"
                                 z3="-2.622285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.28271"
                                 y3="2.609279"
                                 z3="-1.922572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.485976"
                                 y3="1.478123"
                                 z3="-3.055616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.815503"
                                 y3="1.97378"
                                 z3="-0.494929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.304102"
                                 y3="0.118426"
                                 z3="1.797423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.535466"
                                 y3="1.88277"
                                 z3="1.963704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.734801"
                                 y3="0.89073"
                                 z3="1.632094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.345383"
                                 y3="1.80828"
                                 z3="0.166834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.09844"
                                 y3="-1.276163"
                                 z3="0.486067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.646911"
                                 y3="-0.384703"
                                 z3="-0.988454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.352391"
                                 y3="-0.416006"
                                 z3="-0.456552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 27 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17939999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H27N3O2/c1-6-9-11(4)15(8-3)12(19)17-14(16-10-7-2)18(5)13(15)20/h11,16H,6-10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,14,12,17,13,19,8,9,18,7,11,10,15,6,5,4,3,2,1/CRV:12.3,13.3,14.3,17.2,19.1,20.1/rA:47O1O1NN2NCCCCC3C3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s7;s9;s8;s3s4s5;s13;s3;s5;s18;s19;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.698727 0.000000 2.326774 4.055027 0.000000 4.140361 2.323394 2.431901 0.000000 4.696124 4.651111 2.370340 2.339207 0.000000 2.470535 2.461387 2.517985 2.522843 4.179217 0.000000 3.295353 3.350838 3.228508 3.163069 4.535332 1.615980 0.000000 2.868034 2.846125 3.803060 3.833178 5.633239 1.551285 2.622013 0.000000 3.268224 4.712509 4.013313 4.607167 5.668224 2.630670 1.554380 3.070701 0.000000 1.261893 3.661782 1.426622 2.890422 3.680284 1.535309 2.514353 2.533378 3.063690 0.000000 3.702657 1.261561 2.830402 1.401811 3.626412 1.555577 2.538475 2.566804 3.943748 2.547618 0.000000 4.741578 3.196386 4.522752 3.643905 5.365562 2.617856 1.547762 3.232088 2.559169 3.899647 2.906645 0.000000 4.427681 5.921055 4.866115 5.498951 6.172604 3.983998 2.588861 4.606912 1.548466 4.238530 5.107675 3.256124 0.000000 3.242339 3.178639 4.207994 4.291619 6.019118 2.602167 4.028053 1.544273 4.520880 3.093243 3.122023 4.639401 6.061093 0.000000 3.608716 3.500460 1.421531 1.328454 1.375333 2.825230 3.398381 4.259616 4.589807 2.463530 2.364024 4.308706 5.348493 4.690662 0.000000 5.109315 7.241402 6.007503 6.931611 7.512456 5.169564 3.961837 5.497885 2.567741 5.261298 6.457625 4.608624 1.544055 6.882026 6.694547 0.000000 2.759833 5.490093 1.477489 3.761414 2.815945 3.877942 4.477068 5.001997 4.945283 2.492624 4.289918 5.870925 5.593606 5.240605 2.534453 6.522103 0.000000 6.068229 4.999328 3.764009 2.841007 1.475887 5.158150 5.418318 6.587870 6.710253 4.964116 4.242271 5.908778 7.136204 6.955568 2.506403 8.564407 4.274850 0.000000 7.010770 6.067044 4.722996 4.044448 2.509343 6.371492 6.834291 7.713036 8.097504 6.009850 5.406297 7.378899 8.575848 7.837636 3.637072 9.960071 4.912696 1.545773 0.000000 6.882968 5.819946 4.789566 4.121520 3.101565 6.338490 7.141133 7.480138 8.421462 5.953399 5.301309 7.726787 9.142204 7.302474 3.841243 10.499334 4.991050 2.579751 1.542924 0.000000 3.526763 3.779557 2.830542 2.867237 3.754637 2.203900 1.111649 3.538657 2.169016 2.621302 2.773994 2.160152 2.665328 4.794249 2.840012 4.150488 3.978536 4.629600 6.084723 6.580867 0.000000 2.652168 3.915525 4.160738 4.662760 6.216131 2.170655 2.813184 1.103724 2.654790 2.754037 3.509552 3.599192 4.180503 2.171317 4.876029 4.805176 5.169093 7.297533 8.450790 8.284711 3.764347 0.000000 3.930227 2.633875 4.630802 4.146445 6.191418 2.159659 2.814928 1.104076 3.360862 3.472383 2.770489 2.851562 4.808121 2.169123 4.835922 5.732707 5.934996 6.969296 8.158932 7.965662 3.833006 1.788766 0.000000 3.837288 4.861770 4.875758 5.249091 6.589304 3.044579 2.186852 2.946821 1.108523 3.747463 4.343036 2.676232 2.176720 4.419143 5.422349 2.778206 5.869042 7.577365 8.965898 9.197801 3.069865 2.379939 2.991416 0.000000 2.429449 5.071948 3.653518 4.797296 5.620611 2.700760 2.202068 3.054096 1.107084 2.606100 4.185339 3.499719 2.168786 4.285210 4.545526 2.781457 4.355748 6.831294 8.106591 8.334096 2.658965 2.439055 3.659546 1.774684 0.000000 5.445452 4.258830 5.231952 4.487280 5.937205 3.575943 2.182404 4.193270 2.733071 4.687474 3.938185 1.104977 2.883928 5.662293 5.028393 4.187181 6.475155 6.425959 7.948336 8.463573 2.525147 4.372025 3.809176 2.841450 3.806482 0.000000 5.231503 2.693654 4.564823 3.116885 4.963056 2.903907 2.215406 3.692500 3.529726 4.201576 2.573968 1.102669 4.173734 4.892592 4.012480 5.606923 5.974909 5.262819 6.712497 7.071390 2.488285 4.306129 3.275600 3.747613 4.376618 1.785058 0.000000 4.992915 3.192723 5.148083 4.266034 6.205183 2.862776 2.204258 2.909000 2.882828 4.292492 3.229241 1.104211 3.794265 4.281327 5.038022 4.924546 6.519016 6.765325 8.179027 8.371241 3.093675 3.258010 2.214340 2.568230 3.770193 1.784753 1.782392 0.000000 4.369254 6.117088 4.430814 5.259775 5.524749 4.145166 2.827881 5.060602 2.180718 4.111607 5.149576 3.704120 1.109909 6.425247 4.895693 2.181323 4.985874 6.505836 7.907664 8.584991 2.459770 4.737723 5.399025 3.091248 2.513377 3.382614 4.429337 4.454615 0.000000 5.300836 5.951337 5.486535 5.673359 6.499847 4.388975 2.818986 5.017703 2.193753 4.927013 5.284279 2.934860 1.108203 6.538327 5.716909 2.177272 6.354611 7.273054 8.776146 9.421654 2.890102 4.732672 4.990276 2.551379 3.093672 2.224175 3.801358 3.502797 1.775405 0.000000 2.660053 3.885973 3.836803 4.467267 5.817628 2.892885 4.378172 2.200824 4.745954 2.792603 3.544570 5.277816 6.240881 1.104661 4.565312 6.984841 4.613330 6.893683 7.660259 7.070220 4.992577 2.526963 3.098286 4.808673 4.265316 6.264376 5.559198 5.078207 6.476249 6.869601 0.000000 3.937949 2.571537 4.337666 3.912557 5.782723 2.876306 4.370734 2.196364 5.169721 3.500312 2.800182 4.787556 6.672677 1.103261 4.513628 7.650227 5.456606 6.534508 7.327630 6.685358 5.035661 3.096220 2.521386 5.135062 5.061830 5.874429 4.791227 4.469586 6.969504 7.042650 1.801000 0.000000 4.036799 3.965791 5.274074 5.346743 7.123939 3.546456 4.805541 2.184463 5.093524 4.086187 4.109840 5.268744 6.638381 1.105387 5.791536 7.298171 6.246527 8.043538 8.915017 8.328100 5.682463 2.501327 2.497706 4.770907 4.864348 6.243065 5.602028 4.710230 7.132683 7.095581 1.781553 1.783437 0.000000 4.641516 7.498629 5.800774 7.083749 7.504422 5.227471 4.281941 5.504287 2.822342 5.033817 6.629401 5.208761 2.197837 6.743681 6.691097 1.106234 6.115184 8.686461 9.994119 10.454819 4.454077 4.703565 5.925831 3.121116 2.580701 4.972751 6.194356 5.505491 2.550301 3.104370 6.683049 7.592800 7.150466 0.000000 5.539133 7.366488 6.648568 7.398098 8.250887 5.428774 4.278574 5.473188 2.838861 5.727623 6.737816 4.691027 2.197596 6.861195 7.316782 1.106258 7.282124 9.275086 10.695398 11.154783 4.706280 4.709418 5.561936 2.595038 3.159926 4.264574 5.759202 4.767586 3.107542 2.540150 7.076149 7.667953 7.123960 1.784871 0.000000 6.047458 8.106693 6.746070 7.648674 8.039395 6.101986 4.785088 6.543870 3.533902 6.154905 7.300931 5.320316 2.203653 7.947041 7.361390 1.105594 7.168553 9.025435 10.427403 11.095490 4.799726 5.893805 6.746088 3.802038 3.793134 4.725060 6.254641 5.727990 2.525512 2.525820 8.040049 8.681279 8.390609 1.788556 1.787209 0.000000 3.539215 5.795952 2.138965 4.017609 2.818831 4.553217 5.348059 5.617754 5.953140 3.245318 4.688392 6.654714 6.663121 5.600449 2.818532 7.621234 1.104626 4.134675 4.430361 4.295230 4.859410 5.904996 6.546309 6.836251 5.379791 7.330980 6.627490 7.276586 6.056174 7.384501 4.906868 5.661547 6.610584 7.208958 8.363631 8.271026 0.000000 3.476746 6.146677 2.147617 4.225686 2.857599 4.478662 4.716973 5.725893 5.091405 3.202449 4.902734 6.090923 5.431601 6.164095 2.931029 6.331229 1.106901 4.252125 4.937508 5.324826 4.014234 5.821494 6.597663 6.115470 4.568397 6.529413 6.208083 6.864936 4.645113 6.171118 5.603546 6.404048 7.170078 5.948483 7.209745 6.826177 1.812800 0.000000 2.206439 5.896256 2.081224 4.494337 3.886277 4.006800 4.661422 4.864176 4.826536 2.478832 4.733078 6.152268 5.543962 5.033988 3.401762 6.256178 1.101049 5.351505 5.983136 5.946694 4.355068 4.831191 5.889626 5.669137 4.032733 6.756859 6.423293 6.681026 5.039769 6.433635 4.271190 5.441452 5.934238 5.692883 6.967106 6.960738 1.796300 1.788320 0.000000 4.753655 5.536430 2.525612 3.254848 1.019942 4.733637 5.039020 6.170611 5.965967 3.938098 4.435908 6.038778 6.354769 6.537087 2.074714 7.579027 2.400577 2.148818 2.787571 3.439462 4.197920 6.622799 6.838550 6.957480 5.778404 6.540517 5.760640 6.901666 5.589038 6.793017 6.188169 6.412097 7.635304 7.460950 8.403759 8.047972 2.337725 2.188944 3.497069 0.000000 6.115829 4.188615 3.941432 2.313542 2.073312 4.805599 5.129007 6.144578 6.556498 4.919842 3.641931 5.391518 7.106971 6.497446 2.535020 8.593711 4.765096 1.102749 2.198963 2.802329 4.491715 6.964354 6.386818 7.309420 6.790117 5.984704 4.613141 6.164139 6.625483 7.145953 6.590355 5.964220 7.548381 8.798736 9.196632 9.118715 4.683945 4.912101 5.774305 2.989305 0.000000 6.620029 5.623526 4.350367 3.495291 2.117105 5.663459 5.613557 7.158603 6.843507 5.524498 4.852005 6.008394 7.034110 7.710424 3.164248 8.461467 4.811239 1.108591 2.190070 3.529236 4.699785 7.800978 7.480318 7.751643 7.058550 6.343650 5.367363 6.962723 6.326427 7.073242 7.692847 7.356343 8.793145 8.663569 9.221377 8.796547 4.819958 4.550370 5.886994 2.563495 1.787201 0.000000 8.011694 6.607582 5.713018 4.728562 3.433120 7.168632 7.534005 8.508358 8.858652 6.956234 6.082397 7.902308 9.269881 8.668797 4.523715 10.697222 5.982132 2.154175 1.107593 2.182879 6.771441 9.293298 8.852541 9.704235 8.965272 8.413389 7.133356 8.712186 8.607814 9.361867 8.578370 8.088239 9.730132 10.811962 11.420990 11.115913 5.534745 5.950645 7.061857 3.770879 2.555794 2.435402 0.000000 7.176771 6.897460 4.912105 4.740099 2.761651 6.873242 7.275456 8.254885 8.404609 6.295292 6.103030 7.972257 8.776452 8.399679 4.053297 10.080651 4.779346 2.188441 1.110491 2.189536 6.444451 8.892268 8.797729 9.345860 8.320041 8.481608 7.406012 8.824262 8.005059 9.055466 8.104529 7.992800 9.490675 10.037625 10.895134 10.487376 4.238099 4.638160 5.840122 2.620232 3.111472 2.551488 1.772154 0.000000 7.040314 5.234025 5.039055 3.876671 3.506285 6.165106 7.024337 7.204512 8.403088 6.030673 4.937970 7.428123 9.214924 6.980327 3.962322 10.621905 5.517382 2.847709 2.194065 1.104857 6.578733 8.106337 7.566710 9.083189 8.408957 8.217136 6.682891 7.985514 8.767349 9.412865 6.890682 6.237156 7.961437 10.650878 11.190489 11.264942 4.921863 5.954662 6.434628 4.091000 2.623772 3.821669 2.532540 3.110736 0.000000 6.003302 5.526877 4.040254 3.823629 2.804255 5.746824 6.682985 6.828809 7.860364 5.182523 4.891944 7.442606 8.663562 6.566046 3.348509 9.945824 4.125975 2.849351 2.201165 1.105580 6.184243 7.570093 7.430146 8.634197 7.653265 8.231921 6.916447 8.044225 8.126394 9.055655 6.213650 6.036070 7.591084 9.808273 10.595223 10.595013 3.343109 4.599386 5.005663 3.026560 3.133271 3.884840 3.110869 2.575214 1.781233 0.000000 7.782795 6.841103 5.748458 5.218718 4.092350 7.387523 8.227842 8.483317 9.481115 6.928647 6.367141 8.830803 10.193988 8.201465 4.897689 11.527136 5.774003 3.538183 2.197907 1.104919 7.659839 9.280007 8.991703 10.264982 9.347624 9.566778 8.168706 9.464507 9.604677 10.495718 7.909253 7.561763 9.198338 11.442906 12.203405 12.111043 4.951854 6.083028 6.690118 4.268738 3.828588 4.367731 2.539964 2.519945 1.789076 1.786774 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H27N3O2</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="-1.216366"
                                 y3="0.1588"
                                 z3="2.352766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.185018"
                                 y3="2.509384"
                                 z3="-1.466778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.688577"
                                 y3="-0.508007"
                                 z3="1.194992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.321442"
                                 y3="0.565741"
                                 z3="-0.893234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.571669"
                                 y3="-1.224272"
                                 z3="-0.053784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.998779"
                                 y3="0.946471"
                                 z3="0.021291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.757827"
                                 y3="-0.157439"
                                 z3="-0.882379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.934618"
                                 y3="2.126347"
                                 z3="0.393559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.066447"
                                 y3="-0.662962"
                                 z3="-0.213008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.541585"
                                 y3="0.208496"
                                 z3="1.287602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.221241"
                                 y3="1.430767"
                                 z3="-0.813471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.027874"
                                 y3="0.364241"
                                 z3="-2.314333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.508034"
                                 y3="-2.058072"
                                 z3="-0.719382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.273487"
                                 y3="3.213841"
                                 z3="1.268226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.506252"
                                 y3="-0.359796"
                                 z3="0.041653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.827069"
                                 y3="-2.526381"
                                 z3="-0.067508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.109961"
                                 y3="-1.326082"
                                 z3="2.350917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.559128"
                                 y3="-1.165907"
                                 z3="-1.149121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.010273"
                                 y3="-1.070785"
                                 z3="-0.625151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.299196"
                                 y3="0.240125"
                                 z3="0.13554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.064656"
                                 y3="-1.022391"
                                 z3="-0.966847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.813555"
                                 y3="1.722213"
                                 z3="0.924927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.281923"
                                 y3="2.587904"
                                 z3="-0.54736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.880897"
                                 y3="0.063594"
                                 z3="-0.406942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.946111"
                                 y3="-0.712933"
                                 z3="0.886381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.579221"
                                 y3="-0.401346"
                                 z3="-2.889544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.096965"
                                 y3="0.592855"
                                 z3="-2.859332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.642345"
                                 y3="1.281552"
                                 z3="-2.298601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.706318"
                                 y3="-2.794225"
                                 z3="-0.502066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.62926"
                                 y3="-2.04521"
                                 z3="-1.820859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.945389"
                                 y3="2.802593"
                                 z3="2.239567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.408976"
                                 y3="3.665091"
                                 z3="0.752301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.998505"
                                 y3="4.02136"
                                 z3="1.478328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.730277"
                                 y3="-2.571724"
                                 z3="1.03355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.653307"
                                 y3="-1.828928"
                                 z3="-0.301379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.120886"
                                 y3="-3.530512"
                                 z3="-0.424903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.103492"
                                 y3="-1.012243"
                                 z3="2.717797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.118574"
                                 y3="-2.40525"
                                 z3="2.104844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.364946"
                                 y3="-1.16062"
                                 z3="3.14457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.694777"
                                 y3="-1.944961"
                                 z3="0.657365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.295284"
                                 y3="-0.281496"
                                 z3="-1.75266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.4439"
                                 y3="-2.062085"
                                 z3="-1.791431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.684494"
                                 y3="-1.153238"
                                 z3="-1.500016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.236446"
                                 y3="-1.945489"
                                 z3="0.020551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.140345"
                                 y3="1.116791"
                                 z3="-0.517861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.631409"
                                 y3="0.354103"
                                 z3="1.009255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.341901"
                                 y3="0.267698"
                                 z3="0.500028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 27 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17939999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H27N3O2/c1-6-9-11(4)15(8-3)12(19)17-14(16-10-7-2)18(5)13(15)20/h11,16H,6-10H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,14,12,17,13,19,8,9,18,7,11,10,15,6,5,4,3,2,1/CRV:12.3,13.3,14.3,17.2,19.1,20.1/rA:47O1O1NN2NCCCCC3C3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s3s6;s2s4s6;s7;s9;s8;s3s4s5;s13;s3;s5;s18;s19;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4671847 0.2043714 0.1890118</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= 15225 NPrTT= 75967 LenC2= 13620 LenP2D= 42681.</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= 254 RedAO= T EigKep= 1.93D-03 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 245 245 245 246 247 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-900.741730701966</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.082603393538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.659127308429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.867131187698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.784527794161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.084047241069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216916053370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279811072310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195763831241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.327304492605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047493420295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.335434008664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008129516058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336188998358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000754989694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336300539686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111541329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336325226297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024686610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336498295301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173069005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336498803797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336498134799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000668998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336500872382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002737583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336501073327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336501085023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336501085305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336501085377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.336501085420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-901.336501085</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.967970715927e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.517119423859e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009749291874e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215668 IEndB=      215668 NGot=   402653184 MDV=   402518927</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518927 LenY=   402453970</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652456 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 800000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 2.67D+02 8.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.33D+02 2.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 2.78D-01 4.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 8.25D-05 7.00D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 4.72D-09 6.79D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.84D-13 4.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.85D-16 2.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 634 with 144 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 193.79 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">224.578 -17.921 185.666 -4.609 -8.445 171.140</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">335.839 -56.743 349.169 -22.826 -51.411 325.316</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">PT7007.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 15:53:39 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.75934 -18.73054 -14.06984 -14.05139 -13.98543 -10.03460 -10.02020 -9.99014 -9.95339 -9.94250 -9.92918 -9.91706 -9.91282 -9.89134 -9.89069 -9.88480 -9.88291 -9.87962 -9.87631 -9.86319 -0.97937 -0.94375 -0.92615 -0.85963 -0.82540 -0.75388 -0.72156 -0.70673 -0.67584 -0.66943 -0.65514 -0.62691 -0.60602 -0.59027 -0.57864 -0.54053 -0.53701 -0.53243 -0.51017 -0.50263 -0.47528 -0.45590 -0.44893 -0.43688 -0.42021 -0.41515 -0.40928 -0.39575 -0.39404 -0.38983 -0.37510 -0.37211 -0.36793 -0.36373 -0.35781 -0.35538 -0.35099 -0.33757 -0.33316 -0.32826 -0.32454 -0.31629 -0.31441 -0.30683 -0.30498 -0.30346 -0.29414 -0.29193 -0.27897 -0.27737 -0.27578 -0.26707 -0.24123 -0.22687 -0.22140 -0.21279 -0.18945</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.08132 -0.03173 0.01786 0.03032 0.05898 0.07558 0.08502 0.08766 0.08848 0.09894 0.10296 0.10789 0.11181 0.11663 0.11777 0.12405 0.13348 0.13437 0.13711 0.14342 0.14664 0.15091 0.15482 0.15946 0.16502 0.16787 0.16854 0.17292 0.17600 0.17774 0.18206 0.18533 0.18894 0.19534 0.19649 0.19739 0.20335 0.21014 0.21164 0.21573 0.22175 0.22679 0.22864 0.23206 0.24337 0.24782 0.25377 0.26140 0.26544 0.27362 0.27519 0.27934 0.28333 0.28369 0.28784 0.29709 0.29879 0.30296 0.32010 0.32318 0.33110 0.33317 0.33779 0.34962 0.35607 0.36546 0.37001 0.38047 0.38582 0.38873 0.39996 0.40234 0.41108 0.41539 0.42738 0.43464 0.44573 0.45563 0.46072 0.47265 0.48388 0.48454 0.49883 0.50405 0.51231 0.52189 0.53070 0.54464 0.55347 0.56456 0.58029 0.60250 0.62364 0.63006 0.64207 0.65674 0.68014 0.69047 0.70361 0.73244 0.75808 0.77419 0.78452 0.80124 0.81213 0.83133 0.85950 0.86422 0.86979 0.87340 0.88795 0.91120 0.91987 0.92887 0.94843 0.95175 0.96042 0.97416 0.98674 1.00247 1.01479 1.02322 1.03435 1.04452 1.05733 1.06190 1.07235 1.08290 1.08748 1.09428 1.10404 1.10781 1.12599 1.13070 1.13904 1.14132 1.15766 1.16237 1.17924 1.18502 1.20647 1.21796 1.24471 1.25329 1.26632 1.27878 1.30504 1.31425 1.32556 1.38096 1.43699 1.45881 1.48513 1.50572 1.56824 1.77162 1.80232 22.37731 22.44342 22.49538 22.51752 22.53642 22.56187 22.59771 22.59941 22.61865 22.63761 22.65509 22.67913 22.69646 22.70597 22.71040 31.46807 31.52366 31.58107 41.58101 41.60727</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.243515 -0.208300 -0.213484 -0.029078 -0.395505 0.052065 -0.039727 -0.411084 -0.402723 0.191878 -0.050359 -0.755755 -0.383581 -0.745462 0.231529 -0.696917 -0.672912 -0.355482 -0.362315 -0.658643 0.202844 0.229942 0.218083 0.202063 0.241041 0.212105 0.258441 0.222231 0.190356 0.200958 0.229977 0.251025 0.209441 0.213732 0.213223 0.214625 0.243310 0.227160 0.295258 0.319109 0.274360 0.222331 0.215303 0.187250 0.229698 0.208705 0.216801</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.243515 -0.208300 -0.213484 -0.029078 -0.076396 0.052065 0.163117 0.036941 0.040381 0.191878 -0.050359 -0.062979 0.007734 -0.055019 0.231529 -0.055337 0.092816 0.141209 0.040237 -0.003439</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.22015225e+00 -2.39354495e+00 6.24796290e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.24578308e+02 -1.79206948e+01 1.85665880e+02 -4.60869024e+00 -8.44462160e+00 1.71140232e+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">-6.1216 -0.0008 -0.0007 -0.0006 6.7351 11.7963 16.9607 27.3909 38.5028</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="135">16.7763 27.1005 38.3696 50.9374 68.3335 71.8974 83.5953 108.7230 119.2033 131.3941 145.9810 162.9151 181.1642 194.0997 195.7982 203.2724 210.5230 225.4299 229.1964 236.5052 268.5153 288.0454 296.2106 307.5224 317.9478 334.6732 373.0481 392.6435 395.8128 430.3706 440.8692 458.3676 496.2761 523.5315 551.7111 611.9097 644.9229 680.9537 690.3799 702.1861 724.0240 739.5919 769.5670 782.7672 845.1044 854.9669 860.5155 877.7112 904.3526 917.3771 922.3012 939.5933 961.2880 996.6167 1001.1788 1017.9775 1033.5563 1065.4287 1088.4289 1089.5391 1092.3235 1102.7923 1114.9305 1119.1124 1121.1293 1154.4751 1166.3040 1169.2859 1192.4297 1228.0144 1237.3645 1251.2262 1267.2415 1275.8222 1288.0675 1296.1097 1299.9027 1305.3372 1317.6128 1325.4700 1338.7818 1342.7218 1352.8206 1353.4976 1384.2309 1388.7498 1394.1684 1397.9138 1423.6824 1446.8840 1464.3142 1465.7450 1470.0262 1473.0169 1474.9142 1475.9314 1476.9601 1477.9344 1482.4605 1484.6327 1486.2741 1488.6583 1489.6671 1499.9289 1518.1764 1562.2523 1588.3922 1633.0899 2953.9985 2962.8143 2964.5561 2973.1894 2975.0313 2979.3678 2982.3209 2984.7244 2987.7760 2991.1121 3008.8165 3021.4006 3027.5473 3042.7040 3062.9802 3070.6166 3071.8234 3073.0625 3078.7004 3078.9525 3080.8547 3080.9898 3086.5558 3097.6460 3102.1855 3110.1283 3569.6668</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">3.1904 3.3071 3.1095 1.9506 2.9979 3.1926 3.2398 2.4344 1.8765 2.4226 4.7918 2.7594 2.3774 1.4425 2.4045 3.1950 1.1350 1.4228 1.4214 1.4864 2.8172 3.1493 2.4283 2.2988 2.8533 3.1432 2.8911 4.5429 4.2034 3.4004 2.2657 3.5869 3.3505 1.4126 4.1266 4.8839 4.5020 4.5652 7.6856 6.2538 3.6732 1.1160 1.5214 1.4680 2.1440 2.1241 2.0586 1.7874 1.5770 2.2407 2.2648 2.3877 2.1493 1.4993 1.6926 2.0690 2.6803 2.4039 2.1964 2.5551 2.4946 1.9696 2.0607 1.8182 1.5784 2.5481 2.6523 2.1260 2.8500 2.4311 1.3837 1.9361 1.3607 1.3220 1.5866 1.8938 1.6616 1.2471 1.3222 1.3331 1.3909 1.4803 1.3358 1.4290 1.2076 1.2096 1.1982 1.2189 1.2082 1.0834 1.0698 1.0930 1.0661 1.0585 1.0886 1.0436 1.0503 1.0634 1.0685 1.0640 1.0505 1.0791 1.0518 1.1198 1.6806 8.1213 8.8290 10.4075 1.0816 1.0597 1.0637 1.0363 1.0365 1.0610 1.0639 1.0405 1.0355 1.0367 1.0978 1.0598 1.0966 1.1023 1.1008 1.1003 1.0999 1.0997 1.0992 1.0990 1.0969 1.0985 1.0993 1.0996 1.1024 1.0978 1.0764</array>
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      </module>
   </module>
</module>
