<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047339</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-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">#popt=(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="N"
                        id="a1"
                        x3="-2.1962"
                        y3="0.7891"
                        z3="-0.1265"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.3054"
                        y3="-1.3395"
                        z3="-0.5441"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.7225"
                        y3="-1.0568"
                        z3="1.5149"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.8059"
                        y3="-1.6004"
                        z3="-0.6229"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.8199"
                        y3="-1.9064"
                        z3="0.8745"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.0516"
                        y3="0.4371"
                        z3="1.2936"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.1282"
                        y3="-0.1029"
                        z3="-0.8317"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3570"
                        y3="-1.4697"
                        z3="0.9194"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4342"
                        y3="-2.0103"
                        z3="-1.2055"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5823"
                        y3="2.1883"
                        z3="-0.2867"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9716"
                        y3="-1.8124"
                        z3="-1.0711"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5074"
                        y3="3.1053"
                        z3="0.2945"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1325"
                        y3="-1.0347"
                        z3="-0.5102"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1601"
                        y3="2.8826"
                        z3="-0.3936"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5734"
                        y3="0.1048"
                        z3="-1.1686"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.7451"
                        y3="-1.4681"
                        z3="0.6574"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.9070"
                        y3="3.8164"
                        z3="0.1548"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.6487"
                        y3="0.8255"
                        z3="-0.6489"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.8203"
                        y3="-0.7473"
                        z3="1.1770"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2720"
                        y3="0.3995"
                        z3="0.5238"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.7037"
                        y3="-1.2517"
                        z3="2.5945"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.5840"
                        y3="-2.1944"
                        z3="-1.1180"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.6386"
                        y3="-2.9730"
                        z3="1.0540"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.7980"
                        y3="-1.6684"
                        z3="1.3097"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.9723"
                        y3="0.6790"
                        z3="1.8414"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2370"
                        y3="0.9985"
                        z3="1.7616"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.0967"
                        y3="0.1136"
                        z3="-1.9068"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.1572"
                        y3="0.0845"
                        z3="-0.4957"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.3781"
                        y3="-0.8170"
                        z3="1.3998"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.1430"
                        y3="-2.5036"
                        z3="1.2220"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.3287"
                        y3="-3.1003"
                        z3="-1.1195"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.4243"
                        y3="-1.7700"
                        z3="-2.2759"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.5449"
                        y3="2.3961"
                        z3="0.1976"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.7010"
                        y3="2.4235"
                        z3="-1.3521"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.9851"
                        y3="-1.7112"
                        z3="-2.1648"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.1141"
                        y3="-2.8839"
                        z3="-0.8728"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.4186"
                        y3="3.0166"
                        z3="1.3820"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.8218"
                        y3="4.1422"
                        z3="0.1159"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.2591"
                        y3="3.0462"
                        z3="-1.4732"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.1859"
                        y3="1.8540"
                        z3="-0.2515"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.0928"
                        y3="0.4479"
                        z3="-2.0804"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.4142"
                        y3="-2.3669"
                        z3="1.1700"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.8586"
                        y3="3.6493"
                        z3="-0.3594"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.6236"
                        y3="4.8639"
                        z3="0.0113"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.0646"
                        y3="3.6456"
                        z3="1.2246"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.9993"
                        y3="1.7194"
                        z3="-1.1565"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.3077"
                        y3="-1.0805"
                        z3="2.0885"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.1093"
                        y3="0.9606"
                        z3="0.9285"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 28 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.2059999999999</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/C18H28N2/c1-2-3-9-19-12-17-10-18(13-19)15-20(14-17)11-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,20,18,19,15,16,10,5,11,6,7,8,9,13,3,4,1,2/E:(5,6)(7,8)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,16.3/rA:48NNCCCCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s11;s12;s13;s13;s14;s15;s16;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;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-5380.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=000047339.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000047339</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="48">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">6 7 10 8 9 11 5 6 8 21 5 7 9 22 23 24 25 26 27 28 29 30 31 32 12 33 34 13 35 36 14 37 38 15 16 17 39 40 18 41 19 42 43 44 45 20 46 20 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4702 1.4702 1.4603 1.4702 1.4702 1.4602 1.5285 1.5456 1.5459 1.0972 1.5284 1.546 1.5456 1.097 1.0967 1.0967 1.0983 1.0944 1.0971 1.0986 1.0942 1.0983 1.0985 1.0971 1.5278 1.0974 1.0975 1.5057 1.0985 1.099 1.5291 1.0947 1.0981 1.3879 1.3879 1.5203 1.0964 1.0945 1.3949 1.0863 1.3948 1.0863 1.0945 1.0946 1.0948 1.3947 1.0861 1.3949 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">6 6 7 8 8 9 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 23 1 1 1 3 3 25 1 1 1 4 4 27 2 2 2 3 3 29 2 2 2 4 4 31 1 1 1 12 12 33 2 2 2 13 13 35 10 10 10 14 14 37 11 11 15 12 12 12 17 17 39 13 13 18 13 13 19 14 14 14 43 43 44 15 15 20 16 16 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">7 10 10 9 11 11 6 8 21 8 21 21 7 9 22 9 22 22 4 23 24 23 24 24 3 25 26 25 26 26 4 27 28 27 28 28 3 29 30 29 30 30 4 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 16 16 17 39 40 39 40 40 18 41 41 19 42 42 43 44 45 44 45 45 20 46 46 20 47 47 19 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">112.358 111.1845 111.1674 112.3622 111.1794 111.1817 108.9281 108.9253 109.0153 113.0218 108.434 108.4488 108.9259 108.9243 109.1026 113.0164 108.4016 108.4068 107.0148 110.6912 110.6981 110.7049 110.7016 107.0707 112.9947 110.2787 111.3116 108.66 106.0266 107.3189 113.0011 109.396 110.0945 108.5125 108.6149 107.0341 113.0054 111.1404 110.5354 105.3661 108.5063 108.0396 113.0044 110.1072 109.3934 108.5951 108.5229 107.0297 110.3252 111.4034 109.9031 109.6091 108.4673 107.035 111.8737 109.8931 111.3489 108.2911 109.6578 105.5389 111.1802 112.7277 107.6645 111.3308 108.4565 105.1471 119.4896 119.4981 121.0124 111.5091 109.9868 110.9147 109.0813 107.9694 107.2545 119.4939 121.1269 119.3788 119.4877 121.3904 119.1161 110.3051 111.0243 110.9593 108.0365 108.0665 108.3417 119.9975 119.9966 120.0058 120.0006 120.004 119.9952 120.008 120.0015 119.9905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 6 6 6 21 21 21 7 7 7 9 9 9 22 22 22 5 5 5 9 9 9 22 22 22 5 5 5 7 7 7 22 22 22 1 1 1 33 33 33 34 34 34 2 2 35 35 36 36 10 10 10 37 37 37 38 38 38 11 11 16 16 11 11 15 15 12 12 12 39 39 39 40 40 40 13 13 41 41 13 13 42 42 15 15 46 46 16 16 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">3 25 26 3 25 26 4 27 28 4 27 28 12 33 34 12 33 34 3 29 30 3 29 30 4 31 32 4 31 32 13 35 36 13 35 36 4 23 24 4 23 24 4 23 24 1 25 26 1 25 26 1 25 26 2 29 30 2 29 30 2 29 30 3 23 24 3 23 24 3 23 24 1 27 28 1 27 28 1 27 28 2 31 32 2 31 32 2 31 32 14 37 38 14 37 38 14 37 38 15 16 15 16 15 16 17 39 40 17 39 40 17 39 40 18 41 18 41 19 42 19 42 43 44 45 43 44 45 43 44 45 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">51.3817 -70.4438 170.5569 176.7026 54.8771 -64.1222 -51.3645 -172.3715 70.2736 -176.6947 62.2983 -55.0566 61.4059 -60.5714 -179.0322 -172.6106 65.4121 -53.0487 -51.3448 -169.5631 70.477 -176.6838 65.0979 -54.862 51.3583 -70.2656 172.379 176.696 55.0721 -62.2833 -60.0028 179.6707 63.0988 174.0013 53.6748 -62.8971 61.8493 -177.4329 -58.8685 -61.8368 58.881 177.4454 179.9981 -59.2841 59.2803 -57.4147 65.3167 -179.6011 63.8011 -173.4674 -58.3853 -175.929 -53.1976 61.8846 57.3771 178.9123 -65.5788 -63.8404 57.6948 173.2037 175.8983 -62.5665 52.9424 -61.8268 177.4641 58.8887 61.8505 -58.8586 -177.4339 -179.9854 59.3055 -59.2699 57.38 178.8869 -65.0881 -63.8294 57.6776 173.7025 175.9792 -62.5138 53.5111 -57.4018 65.0704 -178.9149 63.8085 -173.7193 -57.7046 -176.0031 -53.5309 62.4838 59.1311 -66.6896 177.7979 -177.8384 56.3409 -59.1716 -61.2964 172.883 57.3705 -89.9811 90.0049 31.2759 -148.7382 145.9646 -34.0494 178.5519 57.405 -61.0771 -54.8553 -176.0022 65.5157 60.3622 -60.7847 -179.2668 179.9869 0.2312 0.0012 -179.7545 -179.9839 0.8978 0.0018 -179.1165 -179.2845 -59.5555 60.991 -57.6114 62.1175 -177.3359 58.6295 178.3585 -61.095 -0.0054 -179.8906 179.7546 -0.1306 -0.0007 -179.8205 179.1378 -0.682 0.0065 179.998 179.8917 -0.1168 -0.0035 -179.9949 179.8164 -0.1751</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">288</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 15576 NPrTT= 77532 LenC2= 14416 LenP2D= 45960.</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= 256 RedAO= T EigKep= 9.57D-04 NBF= 256</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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 18 out of a maximum of 288</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="138">0.00054 0.00128 0.00201 0.00319 0.00511 0.00589 0.00646 0.00878 0.01013 0.01150 0.01226 0.01367 0.01647 0.02154 0.02156 0.02157 0.02161 0.02178 0.02199 0.02231 0.02329 0.02387 0.02946 0.03281 0.03519 0.03555 0.03628 0.04002 0.04199 0.04501 0.04731 0.04765 0.04824 0.04837 0.04920 0.04935 0.05312 0.05434 0.05486 0.05547 0.05567 0.05599 0.05666 0.06117 0.06490 0.06583 0.06690 0.06990 0.07305 0.08193 0.08308 0.08557 0.08676 0.09239 0.09487 0.09546 0.09773 0.09786 0.09808 0.10177 0.10288 0.10848 0.11675 0.12464 0.13074 0.13724 0.14322 0.15233 0.15917 0.15984 0.16000 0.16003 0.16008 0.16016 0.16101 0.16244 0.16859 0.18068 0.18589 0.19069 0.20645 0.21823 0.21967 0.22008 0.22055 0.23445 0.24517 0.25685 0.26328 0.26851 0.27494 0.27927 0.28232 0.29104 0.29504 0.29965 0.30520 0.31962 0.32524 0.33245 0.33695 0.33840 0.33856 0.33867 0.33879 0.33909 0.33970 0.33975 0.33994 0.33999 0.34021 0.34035 0.34052 0.34081 0.34094 0.34198 0.34262 0.34280 0.34310 0.34335 0.34464 0.34496 0.34750 0.35125 0.35223 0.35244 0.35270 0.35288 0.35674 0.36084 0.36982 0.41353 0.42965 0.43016 0.46453 0.46533 0.48031 0.49913</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.82177513D-06.</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">0.00176493 0.00000159 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000416 0.00000409 0.00000409</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="293">2.80106 2.80683 2.80557 2.79479 2.79084 2.78809 2.91939 2.92779 2.92764 2.09487 2.92061 2.92404 2.92330 2.09499 2.09322 2.09306 2.12842 2.09074 2.09414 2.12844 2.09064 2.12737 2.12722 2.09438 2.91691 2.12775 2.09570 2.88580 2.09687 2.12226 2.91704 2.09510 2.09713 2.67817 2.67567 2.91694 2.09628 2.08801 2.66778 2.07103 2.67356 2.07448 2.09042 2.09191 2.09156 2.67543 2.07261 2.67201 2.07167 2.07140 1.99202 1.96765 1.91308 2.00268 1.96934 1.96740 1.90134 1.90438 1.92064 2.01443 1.86027 1.86111 1.90181 1.89973 1.92052 2.01490 1.86207 1.86331 1.85451 1.93451 1.93212 1.93183 1.93261 1.87906 1.98732 1.93626 1.89305 1.87015 1.90935 1.86375 2.00495 1.88100 1.93043 1.91884 1.86138 1.86249 1.98347 1.88671 1.93457 1.92262 1.87138 1.86154 1.97232 1.94983 1.88609 1.86827 1.92005 1.86449 2.01142 1.92759 1.86986 1.89182 1.89637 1.86080 1.97723 1.86849 1.95897 1.89687 1.90312 1.85387 1.99256 1.92561 1.87397 1.91047 1.90781 1.84745 2.09216 2.11327 2.07707 1.96646 1.90245 1.89934 1.91620 1.92267 1.85312 2.10390 2.05611 2.12302 2.10483 2.08698 2.09137 1.94568 1.94099 1.93828 1.87961 1.87864 1.87761 2.09816 2.09109 2.09394 2.09601 2.09269 2.09446 2.08637 2.09925 2.09755 0.78601 -1.32530 2.91612 2.98360 0.87229 -1.16948 -0.77224 -2.91753 1.33575 -2.99818 1.13972 -0.89019 1.03525 -1.11560 -3.13563 -3.00845 1.12388 -0.89614 -0.80789 -2.94779 1.30102 -3.09365 1.04963 -0.98474 0.82493 -1.28323 2.95377 3.11163 1.00347 -1.04271 -1.20482 2.98764 0.96002 2.77505 0.68432 -1.34330 1.11829 -3.06507 -0.98114 -1.09496 1.00486 3.08879 -3.13131 -1.03149 1.05244 -0.97695 1.17087 -3.09805 1.17183 -2.96354 -0.94926 -3.04875 -0.90093 1.11334 0.95102 3.07102 -1.19301 -1.19616 0.92385 2.94301 3.02488 -1.13830 0.88086 -1.09548 3.08615 1.00364 1.11552 -0.98604 -3.06855 -3.13143 1.05019 -1.03232 0.93979 3.06466 -1.20567 -1.20357 0.92129 2.93415 3.01269 -1.14563 0.86723 -0.98830 1.16561 -3.09796 1.15617 -2.97311 -0.95350 -3.06078 -0.90686 1.11274 1.02261 -1.13736 3.14038 -3.09087 1.03235 -0.97310 -1.07523 3.04798 1.04253 -0.66701 2.51474 1.40743 -1.69400 -2.86201 0.31974 3.08937 0.95771 -1.05613 -1.02572 3.12581 1.11197 0.99042 -1.14124 3.12811 -3.09912 0.06124 0.00315 -3.11968 3.09394 -0.05078 -0.00783 3.13063 -3.13753 -1.03961 1.05080 -1.01365 1.08427 -3.10850 1.02113 3.11905 -1.07372 0.00342 -3.13641 3.12551 -0.01432 0.00597 3.14074 -3.13248 0.00228 -0.00532 3.14154 3.13450 -0.00182 0.00066 3.13699 -3.13409 0.00223</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000103 0.000024 0.008921 0.001765</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">-7.721669e-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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">6 7 10 8 9 11 5 6 8 21 5 7 9 22 23 24 25 26 27 28 29 30 31 32 12 33 34 13 35 36 14 37 38 15 16 17 39 40 18 41 19 42 43 44 45 20 46 20 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4821 1.4853 1.4846 1.4791 1.4769 1.4753 1.5448 1.5494 1.5493 1.1086 1.5455 1.5474 1.547 1.1086 1.1077 1.1076 1.1264 1.1064 1.1082 1.1263 1.1063 1.1257 1.1257 1.1083 1.5436 1.126 1.109 1.5271 1.1096 1.1231 1.5436 1.1086 1.1098 1.4172 1.4159 1.5436 1.1093 1.1049 1.4118 1.096 1.4148 1.0978 1.1062 1.107 1.1068 1.4158 1.0968 1.414 1.0963 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">6 6 7 8 8 9 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 23 1 1 1 3 3 25 1 1 1 4 4 27 2 2 2 3 3 29 2 2 2 4 4 31 1 1 1 12 12 33 2 2 2 13 13 35 10 10 10 14 14 37 11 11 15 12 12 12 17 17 39 13 13 18 13 13 19 14 14 14 43 43 44 15 15 20 16 16 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">7 10 10 9 11 11 6 8 21 8 21 21 7 9 22 9 22 22 4 23 24 23 24 24 3 25 26 25 26 26 4 27 28 27 28 28 3 29 30 29 30 30 4 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 16 16 17 39 40 39 40 40 18 41 41 19 42 42 43 44 45 44 45 45 20 46 46 20 47 47 19 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">114.1207 112.7418 109.5916 114.7223 112.8438 112.7087 108.9313 109.1267 110.0543 115.4118 106.5856 106.6247 108.9749 108.8426 110.0458 115.4362 106.6879 106.7574 106.2481 110.8431 110.6998 110.6876 110.7382 107.6592 113.8598 110.9417 108.4733 107.1465 109.402 106.7802 114.8852 107.7825 110.5929 109.9337 106.6489 106.7138 113.6494 108.107 110.8358 110.1442 107.2231 106.6663 113.0022 111.7081 108.0626 107.0551 110.0095 106.8332 115.2593 110.4525 107.1334 108.3931 108.6289 106.6181 113.2885 107.0588 112.2425 108.6546 109.0613 106.2176 114.1712 110.3231 107.3616 109.4671 109.3051 105.859 119.8747 121.0756 119.0103 112.6721 109.0013 108.8427 109.7932 110.1431 106.1708 120.5463 117.7883 121.657 120.5931 119.5883 119.8185 111.4733 111.2048 111.0602 107.6968 107.6409 107.5801 120.2127 119.8108 119.9765 120.0972 119.8973 120.0043 119.5386 120.2796 120.1811</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="146">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 6 6 6 21 21 21 7 7 7 9 9 9 22 22 22 5 5 5 9 9 9 22 22 22 5 5 5 7 7 7 22 22 22 1 1 1 33 33 33 34 34 34 2 2 35 35 36 36 10 10 10 37 37 37 38 38 38 11 11 16 16 11 11 15 15 12 12 12 39 39 39 40 40 40 13 13 41 41 13 13 42 42 15 15 46 46 16 16 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">3 25 26 3 25 26 4 27 28 4 27 28 12 33 34 12 33 34 3 29 30 3 29 30 4 31 32 4 31 32 13 35 36 13 35 36 4 23 24 4 23 24 4 23 24 1 25 26 1 25 26 1 25 26 2 29 30 2 29 30 2 29 30 3 23 24 3 23 24 3 23 24 1 27 28 1 27 28 1 27 28 2 31 32 2 31 32 2 31 32 14 37 38 14 37 38 14 37 38 15 16 15 16 15 16 17 39 40 17 39 40 17 39 40 18 41 18 41 19 42 19 42 43 44 45 43 44 45 43 44 45 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">45.0681 -75.8914 167.1231 170.945 49.9855 -67.0 -44.2436 -167.1632 76.5322 -171.7576 65.3229 -50.9818 59.3011 -63.9515 -179.697 -172.4173 64.3301 -51.4154 -46.2896 -168.8874 74.5422 -177.2189 60.1832 -56.3871 47.3012 -73.4928 169.2694 178.2959 57.5018 -59.7359 -69.0907 171.1511 54.9761 158.9776 39.2195 -76.9556 64.0881 -175.6009 -56.2038 -62.7185 57.5925 176.9896 -179.3955 -59.0845 60.3126 -56.0246 67.0314 -177.5656 67.0991 -169.8449 -54.4419 -174.7369 -51.6809 63.7221 54.4726 175.9412 -68.3665 -68.5476 52.921 168.6133 173.3102 -65.2212 50.4711 -62.7462 176.8421 57.5208 63.9263 -56.4853 -175.8066 -179.4064 60.182 -59.1394 53.8227 175.5816 -69.0932 -68.9781 52.7808 168.106 172.6048 -65.6362 49.6889 -56.6763 66.7282 -177.5448 66.1947 -170.4007 -54.6738 -175.4269 -52.0223 63.7046 58.6728 -65.091 180.004 -176.9897 59.2466 -55.6585 -61.5131 174.7232 59.8182 -38.0908 144.2152 80.7512 -96.9428 -163.875 18.431 177.0355 54.8959 -60.492 -58.7415 179.119 63.7311 56.785 -65.3545 179.2575 -177.5487 3.4926 0.1929 -178.7658 177.2538 -2.9228 -0.4598 179.3636 -179.7396 -59.5414 60.2313 -58.0477 62.1505 -178.0769 58.5215 178.7197 -61.5076 0.191 -179.7151 179.1087 -0.7974 0.3436 179.956 -179.4794 0.133 -0.3099 179.9905 179.596 -0.1035 0.0445 179.7444 -179.5675</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="-2.1962"
                                 y3="0.7891"
                                 z3="-0.1265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.3054"
                                 y3="-1.3395"
                                 z3="-0.5441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.7225"
                                 y3="-1.0568"
                                 z3="1.5149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.8059"
                                 y3="-1.6004"
                                 z3="-0.6229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.8199"
                                 y3="-1.9064"
                                 z3="0.8745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.0516"
                                 y3="0.4371"
                                 z3="1.2936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.1282"
                                 y3="-0.1029"
                                 z3="-0.8317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3570"
                                 y3="-1.4697"
                                 z3="0.9194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4342"
                                 y3="-2.0103"
                                 z3="-1.2055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5823"
                                 y3="2.1883"
                                 z3="-0.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.9716"
                                 y3="-1.8124"
                                 z3="-1.0711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5074"
                                 y3="3.1053"
                                 z3="0.2945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.1325"
                                 y3="-1.0347"
                                 z3="-0.5102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.1601"
                                 y3="2.8826"
                                 z3="-0.3936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5734"
                                 y3="0.1048"
                                 z3="-1.1686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.7451"
                                 y3="-1.4681"
                                 z3="0.6574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.9070"
                                 y3="3.8164"
                                 z3="0.1548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.6487"
                                 y3="0.8255"
                                 z3="-0.6489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.8203"
                                 y3="-0.7473"
                                 z3="1.1770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.2720"
                                 y3="0.3995"
                                 z3="0.5238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.7037"
                                 y3="-1.2517"
                                 z3="2.5945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.5840"
                                 y3="-2.1944"
                                 z3="-1.1180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.6386"
                                 y3="-2.9730"
                                 z3="1.0540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.7980"
                                 y3="-1.6684"
                                 z3="1.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.9723"
                                 y3="0.6790"
                                 z3="1.8414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.2370"
                                 y3="0.9985"
                                 z3="1.7616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.0967"
                                 y3="0.1136"
                                 z3="-1.9068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.1572"
                                 y3="0.0845"
                                 z3="-0.4957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.3781"
                                 y3="-0.8170"
                                 z3="1.3998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.1430"
                                 y3="-2.5036"
                                 z3="1.2220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.3287"
                                 y3="-3.1003"
                                 z3="-1.1195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.4243"
                                 y3="-1.7700"
                                 z3="-2.2759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.5449"
                                 y3="2.3961"
                                 z3="0.1976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.7010"
                                 y3="2.4235"
                                 z3="-1.3521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.9851"
                                 y3="-1.7112"
                                 z3="-2.1648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.1141"
                                 y3="-2.8839"
                                 z3="-0.8728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.4186"
                                 y3="3.0166"
                                 z3="1.3820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.8218"
                                 y3="4.1422"
                                 z3="0.1159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.2591"
                                 y3="3.0462"
                                 z3="-1.4732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.1859"
                                 y3="1.8540"
                                 z3="-0.2515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.0928"
                                 y3="0.4479"
                                 z3="-2.0804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.4142"
                                 y3="-2.3669"
                                 z3="1.1700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.8586"
                                 y3="3.6493"
                                 z3="-0.3594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.6236"
                                 y3="4.8639"
                                 z3="0.0113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.0646"
                                 y3="3.6456"
                                 z3="1.2246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.9993"
                                 y3="1.7194"
                                 z3="-1.1565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.3077"
                                 y3="-1.0805"
                                 z3="2.0885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.1093"
                                 y3="0.9606"
                                 z3="0.9285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.2059999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28N2/c1-2-3-9-19-12-17-10-18(13-19)15-20(14-17)11-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,20,18,19,15,16,10,5,11,6,7,8,9,13,3,4,1,2/E:(5,6)(7,8)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,16.3/rA:48NNCCCCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s11;s12;s13;s13;s14;s15;s16;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 2.877578 0.000000 2.515141 2.515467 0.000000 2.515523 2.515309 2.457528 0.000000 2.942231 2.942195 1.528470 1.528411 0.000000 1.470203 3.095588 1.545645 2.897127 2.501584 0.000000 1.470236 3.095173 2.896972 1.545956 2.501755 2.442861 0.000000 3.094954 1.470186 1.545864 2.897047 2.501719 2.578290 3.551625 0.000000 3.095404 1.470242 2.897043 1.545640 2.501472 3.551964 2.578282 2.442910 0.000000 1.460307 4.206650 3.809947 3.810154 4.262793 2.417787 2.417567 4.448326 4.448659 0.000000 4.206546 1.460169 3.810053 3.809899 4.262589 4.448797 4.448378 2.417584 2.417664 5.408428 0.000000 2.452849 4.680203 4.342663 4.967025 5.213079 2.900628 3.766678 4.758628 5.331484 1.527774 5.673983 0.000000 4.712867 2.457114 4.354600 4.971973 5.215699 4.788171 5.352250 2.903548 3.762524 5.715507 1.505694 5.570998 0.000000 2.932539 4.227279 4.647832 5.210578 5.622912 3.522057 4.232583 4.550303 5.120838 2.522010 4.876759 1.529148 4.540358 0.000000 4.929840 3.280776 5.196657 5.669424 6.107935 5.250093 5.715320 3.927600 4.531652 5.630272 2.500185 5.272247 1.387928 3.973515 0.000000 5.488706 3.281111 4.567704 5.698269 5.586454 5.200276 6.211026 3.113145 4.607703 6.530067 2.500311 6.255513 1.387950 5.336045 2.416148 0.000000 4.344367 5.342441 5.701949 6.613030 6.867182 4.633557 5.711124 5.488639 6.425112 3.875674 5.761110 2.520815 5.047499 1.520338 4.278347 5.617576 0.000000 5.868312 4.509226 6.088914 6.895472 7.185180 6.034698 6.842640 4.875771 5.847002 6.388566 3.782014 5.716018 2.403839 4.336334 1.394907 2.789895 4.136222 0.000000 6.344912 4.509355 5.561708 6.919100 6.747390 5.991294 7.261665 4.247123 5.906035 7.193987 3.781995 6.633681 2.403729 5.611287 2.789744 1.394845 5.509952 2.416000 0.000000 6.512472 5.011699 6.247969 7.443869 7.465602 6.370394 7.540076 5.007799 6.431044 7.130087 4.281220 6.385562 2.775526 5.162453 2.415845 2.416030 4.809843 1.394706 1.394938 0.000000 3.436752 3.437115 1.097213 3.418786 2.152425 2.159958 3.884300 2.160344 3.884341 4.572401 4.572553 4.930718 4.939907 5.329529 5.856159 4.857057 6.201091 6.594133 5.725234 6.536303 0.000000 3.436617 3.436486 3.419280 1.096996 2.153334 3.884438 2.159651 3.884549 2.159442 4.571928 4.571828 5.864661 5.864529 6.166342 6.572858 6.613400 7.610441 7.851866 7.885733 8.434486 4.266951 0.000000 3.967706 3.265895 2.173359 2.173480 1.096688 3.468538 3.468868 2.735640 2.735454 5.332885 4.347020 6.229140 5.382111 6.521239 6.448081 5.604127 7.712055 7.540465 6.832734 7.707870 2.491998 2.493508 0.000000 3.266151 3.967746 2.173445 2.173437 1.096687 2.735563 2.735876 3.468760 3.468527 4.347477 5.332732 5.391261 6.235739 6.070185 7.062644 6.578584 7.318050 8.093763 7.674929 8.367721 2.492076 2.493231 1.763965 0.000000 2.118274 4.108200 2.163701 3.360971 2.764492 1.098312 2.789469 3.508103 4.345306 2.637972 5.499462 3.228895 5.875864 4.214208 6.335976 6.220977 5.266580 7.075358 6.972458 7.368451 2.429837 4.169970 3.750794 2.544557 0.000000 2.128106 3.413265 2.126224 3.860255 3.425049 1.094425 3.393365 2.752401 4.230301 2.724149 4.561059 2.581493 4.544063 3.058502 4.889164 4.812535 3.888329 5.450734 5.381994 5.678031 2.444367 4.898481 4.270596 3.724955 1.766271 0.000000 2.106340 3.429257 3.868629 2.161194 3.448572 3.382225 1.097135 4.242664 2.786876 2.682110 4.578093 4.040033 5.532957 4.310540 5.717959 6.572939 5.830140 6.898517 7.622064 7.764489 4.905731 2.487274 4.301545 3.743423 3.792645 4.206981 0.000000 2.116197 4.106882 3.357505 2.163580 2.762155 2.785583 1.098570 4.342760 3.508095 2.636279 5.498537 4.095252 6.388517 4.880225 6.764184 7.168121 6.324267 7.842489 8.193310 8.496471 4.165865 2.430885 3.749136 2.541880 2.686904 3.802416 1.765421 0.000000 3.396494 2.125776 2.117374 3.852647 3.419055 2.736327 4.217069 1.094154 3.390573 4.543135 2.729178 4.490126 2.602578 4.146442 3.502247 2.564718 4.826816 4.194258 3.450107 4.172494 2.439296 4.892319 3.724029 4.262958 3.695701 2.456723 4.886088 4.997456 0.000000 4.108036 2.121465 2.161907 3.363103 2.764633 3.506508 4.346546 1.098322 2.793438 5.499117 2.641666 5.846503 3.214978 5.623309 4.460667 3.119640 6.494907 5.381465 4.335246 5.329887 2.426272 4.172731 2.544913 3.750237 4.303201 3.708464 5.036216 5.075683 1.774198 0.000000 4.106828 2.116281 3.357236 2.162968 2.761360 4.342676 3.507910 2.785708 1.098465 5.498578 2.636742 6.367166 4.076500 6.139027 5.049897 4.734691 7.379901 6.356719 6.109233 6.805650 4.165542 2.430439 2.540895 3.748172 5.074589 5.010919 3.751642 4.304938 3.804405 2.691572 0.000000 3.429977 2.106276 3.868817 2.161016 3.448380 4.243363 2.787151 3.382196 1.097086 4.578867 2.682103 5.512024 4.038464 5.175707 4.552208 5.106789 6.523122 5.926135 6.361939 6.707674 4.905863 2.486997 3.742989 4.301314 5.034487 4.899090 2.545802 3.751936 4.203287 3.796736 1.765247 0.000000 2.122847 4.999919 4.120551 4.146246 4.415351 2.696079 2.734611 5.062421 5.083316 1.097418 6.302368 2.159574 6.671150 3.470313 6.674590 7.396456 4.673168 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5.271148 6.061370 3.158874 2.472472 2.464744 3.106918 7.122530 6.553870 1.749609 0.000000 2.800355 4.891286 4.086882 5.221199 5.143649 2.657503 4.189807 4.633344 5.653771 2.196551 5.920304 1.094719 5.709971 2.180489 5.560594 6.162303 2.748475 5.882432 6.454072 6.322076 4.446327 6.171991 6.121380 5.255092 2.844188 2.061505 4.696768 4.429774 4.233785 5.667924 6.609240 6.024268 2.511767 3.077600 6.380412 6.805483 0.000000 3.382634 5.725740 5.384855 5.872966 6.177155 3.894554 4.541531 5.855312 6.304727 2.134988 6.683511 1.098138 6.544370 2.146492 6.104779 7.254327 2.748456 6.442964 7.540984 7.163001 5.937303 6.691813 7.223106 6.252487 4.036676 3.596272 4.684688 4.721555 5.575090 6.943233 7.363638 6.390057 2.454509 2.425272 6.880594 7.678745 1.741423 0.000000 3.265036 4.483273 5.282508 5.366572 6.049598 4.204241 4.308142 5.111504 5.198145 2.746094 5.028151 2.164835 4.827097 1.096404 4.094835 5.826112 2.145549 4.569670 6.168931 5.614615 6.091387 6.216512 6.948347 6.518880 4.894044 3.951366 4.103672 4.992230 4.856384 6.170726 6.248889 5.019741 3.743085 2.522954 4.965803 6.116555 3.081799 2.483644 0.000000 2.612286 3.244292 3.903193 4.584941 4.944018 3.066161 3.892216 3.565491 4.297401 2.788535 3.838171 2.175117 3.492959 1.094498 3.098537 4.290915 2.129807 3.634106 4.692146 4.406004 4.616890 5.599331 5.743001 5.542211 3.966747 2.609425 4.067490 4.696092 3.146105 4.611730 5.252859 4.452450 3.796634 3.141631 4.124329 4.867778 2.567953 3.066219 1.764063 0.000000 4.725427 3.362496 5.454064 5.506097 6.197482 5.344160 5.396432 4.321748 4.387246 5.301218 2.717486 5.065902 2.159909 3.721373 1.086312 3.404717 4.212960 2.147696 3.876005 3.396044 6.257535 6.335142 6.626701 7.118499 6.410083 5.113873 5.203153 6.458005 4.080681 4.961451 5.021923 4.162607 6.385016 5.235832 2.428134 3.676553 5.560249 5.813405 3.556865 2.993035 0.000000 5.735594 3.374895 4.352885 5.572383 5.262621 5.274568 6.312741 2.923580 4.536557 6.916418 2.722332 6.788993 2.162680 6.052199 3.406420 1.086322 6.444803 3.876055 2.144824 3.394402 4.497774 6.422079 5.090344 6.252907 6.224361 5.000717 6.781563 7.208829 2.569183 2.561379 4.448481 5.192745 7.690423 7.448100 3.686890 2.476001 6.611911 7.837296 6.590500 4.980159 4.311786 0.000000 4.967534 5.441060 6.203600 7.027542 7.367270 5.323561 6.258614 5.722619 6.602234 4.675618 5.578840 3.471812 4.694424 2.159664 3.705297 5.292216 1.094471 3.355907 5.053601 4.143156 6.740572 8.021608 8.128798 7.941093 6.083075 4.594358 6.280973 6.994014 5.023395 6.660736 7.502915 6.619609 5.574816 4.824727 5.723411 6.595496 3.764681 3.743555 2.467576 2.456149 3.642204 6.232369 0.000000 4.957243 6.297117 6.543675 7.345125 7.644591 5.328935 6.281382 6.473076 7.278033 4.186339 6.772420 2.777416 6.110828 2.168797 5.276639 6.709130 1.094607 5.088789 6.562264 5.788294 7.034899 8.294505 8.552554 7.994206 5.813188 4.633217 6.331279 6.779068 5.853275 7.505566 8.277600 7.309843 4.847797 4.343659 6.935275 7.813490 3.076023 2.551818 2.507376 3.052891 5.102432 7.538787 1.771411 0.000000 4.540692 5.464103 5.474008 6.776027 6.785029 4.473247 5.988255 5.317931 6.643688 4.208044 5.921879 2.787866 5.104425 2.168094 4.532234 5.412552 1.094752 4.259171 5.185915 4.616893 5.789962 7.823225 7.586083 7.203521 5.047546 3.548643 6.292623 6.550424 4.518493 6.266655 7.531922 6.912080 4.885025 4.723627 6.339531 6.858273 2.566456 3.131634 3.064243 2.482099 4.712272 6.162350 1.771865 1.775059 0.000000 6.349061 5.316234 6.898019 7.590557 7.985792 6.652870 7.363934 5.784209 6.590598 6.655365 4.652727 5.860876 3.389353 4.385848 2.154129 3.876004 3.959702 1.086110 3.400275 2.154045 7.444572 8.533801 8.424170 8.851961 7.659833 6.037702 7.314011 8.344941 5.106964 6.375707 7.184599 6.545564 7.694574 6.740032 4.676653 5.440150 6.122120 6.432275 4.471540 3.921627 2.470839 4.962156 2.990398 4.758885 4.241739 0.000000 7.120558 5.317740 6.057466 7.630550 7.277265 6.586021 8.048346 4.824697 6.684638 7.987411 4.652775 7.386118 3.389223 6.467474 3.875749 2.154066 6.267662 3.400070 1.086008 2.154057 6.035087 8.590771 7.273433 8.164222 7.493684 5.930666 8.497849 8.926917 3.998187 4.752343 6.792633 7.237349 8.793496 8.557898 5.433969 4.713876 7.076431 8.290869 7.111331 5.574596 4.962007 2.466538 5.861852 7.295426 5.796554 4.297043 0.000000 7.383276 6.064486 7.147535 8.462621 8.431774 7.189286 8.490332 5.982213 7.496506 7.883189 5.367354 6.984441 3.861660 5.762691 3.400149 3.400224 5.139410 2.154018 2.154111 1.086134 7.354373 9.471835 8.690162 9.294996 8.137871 6.400861 8.723232 9.416152 5.076046 6.298689 7.882452 7.772534 8.802843 8.266922 5.806552 5.829793 6.859029 7.669618 6.240001 5.141054 4.291342 4.288839 4.410765 6.016520 4.863795 2.480948 2.480776 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4471146 0.2801425 0.2036190</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-9.89979 -9.89891 -9.89747 -9.89561 -9.89422 -9.89378 -9.89335 -9.89325 -9.89149 -9.89127 -9.89059 -9.87902 -9.86975 -9.86017 -9.85846 -0.84892 -0.82964 -0.77888 -0.73441 -0.70014 -0.69748 -0.68489 -0.67306 -0.63653 -0.62209 -0.61336 -0.57541 -0.55145 -0.54550 -0.53735 -0.52630 -0.51367 -0.49362 -0.46299 -0.45454 -0.43562 -0.42153 -0.41564 -0.40841 -0.40131 -0.39874 -0.38726 -0.38494 -0.37854 -0.37704 -0.37100 -0.36947 -0.35892 -0.35334 -0.34714 -0.33984 -0.32888 -0.31948 -0.31892 -0.31005 -0.30607 -0.29421 -0.29296 -0.28992 -0.28450 -0.27648 -0.26671 -0.26279 -0.25850 -0.25543 -0.25047 -0.22068 -0.21593 -0.16076 -0.12719</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.02692 -0.02652 0.07977 0.08803 0.09324 0.10122 0.10468 0.10776 0.11112 0.11717 0.12537 0.12639 0.12990 0.13135 0.13841 0.13902 0.14332 0.14609 0.15294 0.15466 0.15879 0.16387 0.16744 0.17318 0.17672 0.18272 0.18316 0.18689 0.19572 0.19646 0.19984 0.20159 0.20709 0.20935 0.21331 0.21803 0.22187 0.22833 0.23112 0.23661 0.23874 0.24293 0.24675 0.25619 0.25926 0.26461 0.27005 0.27545 0.27891 0.28320 0.29205 0.29479 0.30043 0.30486 0.30781 0.31774 0.33329 0.33623 0.34337 0.34909 0.35006 0.35809 0.36400 0.37115 0.37833 0.38174 0.38828 0.39065 0.39994 0.40156 0.40967 0.41488 0.41772 0.42235 0.42853 0.43402 0.44394 0.44475 0.46020 0.46891 0.47542 0.47811 0.48329 0.49300 0.50416 0.50781 0.51369 0.52054 0.52769 0.53840 0.55077 0.55521 0.57655 0.58111 0.58993 0.61010 0.61570 0.61998 0.64080 0.64722 0.66808 0.67568 0.68819 0.72387 0.73216 0.76354 0.76986 0.80257 0.83800 0.84146 0.85909 0.86772 0.89239 0.90767 0.91168 0.92259 0.93435 0.93977 0.95365 0.96388 0.97849 0.98644 1.01037 1.02367 1.03000 1.04794 1.05585 1.06550 1.06847 1.07181 1.08797 1.09140 1.10481 1.10819 1.11750 1.13964 1.14669 1.15910 1.16158 1.17972 1.19673 1.20237 1.20691 1.22074 1.22985 1.25802 1.26825 1.28424 1.29896 1.30860 1.34345 1.36530 1.38538 1.40355 1.43210 1.44762 1.46944 1.52724 1.54437 1.62761 1.66568 22.35316 22.49928 22.54848 22.55470 22.57231 22.58386 22.60544 22.62891 22.65129 22.65900 22.67903 22.68510 22.69675 22.70025 22.70785 22.71311 22.72128 22.81941 31.57695 31.59016</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="256">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256</array>
                     <array dataType="xsd:string"
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                             rows="256">1.15935 0.83085 0.83059 0.75651 1.16941 0.90757 0.95601 0.29285 0.04562 0.07125 1.15936 0.83083 0.83276 0.74636 0.89767 1.21591 0.91539 0.03714 0.34458 0.02751 1.17428 0.81404 0.71787 0.60605 0.86116 0.86151 0.91008 0.03325 0.02427 0.15447 1.17428 0.81406 0.71925 0.60036 0.88154 0.87394 0.87706 0.06803 0.04443 0.07465 1.17424 0.81417 0.72177 0.62166 0.90173 0.90746 0.87359 0.18988 0.21530 0.08112 1.17428 0.81415 0.72926 0.63791 0.94268 0.89654 0.81528 0.20521 0.10341 0.07990 1.17430 0.81414 0.73154 0.62805 0.87588 0.85879 0.91390 0.17013 0.05150 0.18963 1.17428 0.81413 0.72935 0.63752 0.91620 0.93465 0.80470 0.13496 0.20363 0.04310 1.17430 0.81414 0.73163 0.62936 0.83646 0.90216 0.91059 0.03920 0.18678 0.18282 1.17430 0.81413 0.73443 0.60695 0.90900 0.80682 0.93773 0.16455 0.03057 0.19356 1.17424 0.81407 0.72978 0.68341 0.83147 0.91667 0.92955 0.03854 0.21251 0.19967 1.17426 0.81416 0.72473 0.62533 0.87106 0.89890 0.90691 0.06114 0.17580 0.18975 1.17434 0.81386 0.75851 0.35848 0.85831 0.87540 0.87970 -0.00561 -0.11351 -0.08268 1.17424 0.81426 0.72551 0.59394 0.85992 0.92514 0.89600 0.04954 0.14470 0.15150 1.17435 0.81398 0.75451 0.53162 0.86562 0.87549 0.89536 0.14628 0.11477 0.24580 1.17434 0.81397 0.75326 0.52253 0.86644 0.89053 0.88383 0.11394 0.24207 0.14057 1.17422 0.81431 0.72577 0.67468 0.90458 0.90405 0.91345 0.17962 0.18647 0.22250 1.17438 0.81410 0.75572 0.50795 0.86136 0.88655 0.87876 0.10154 0.18709 0.06864 1.17437 0.81410 0.75441 0.50978 0.86210 0.87487 0.89018 0.12336 0.05889 0.19578 1.17438 0.81413 0.75494 0.51993 0.87185 0.87751 0.87747 0.18587 0.10157 0.07471 0.52138 0.27807 0.52130 0.27648 0.52001 0.26525 0.51988 0.26280 0.52164 0.29199 0.52312 0.26555 0.52142 0.26780 0.52186 0.29775 0.52121 0.24386 0.52199 0.30107 0.52189 0.29753 0.52120 0.26739 0.52268 0.29284 0.52042 0.27185 0.51970 0.26709 0.52055 0.29257 0.52135 0.26452 0.51862 0.28531 0.51965 0.29779 0.51606 0.22117 0.51995 0.23600 0.52164 0.23084 0.51702 0.26587 0.51669 0.28358 0.51606 0.27666 0.52110 0.25057 0.52157 0.24924 0.52091 0.24742</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0404 -0.9241 0.4072</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4499</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.2347 -120.7195 -117.7003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9573 2.6898 -2.2962</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6832 -1.1680 1.8512 2.9573 2.6898 -2.2962</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.7927 -31.5831 -7.8852 3.9179 8.0031 12.3389 9.9417 -8.9320 -4.2874 -8.8490</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4445.7347 -2754.0937 -772.0409 88.6983 91.5392 -36.7858 -28.5228 8.7362 -8.2888 -1197.5696 -848.0093 -581.6948 -27.7882 6.9176 -9.6816</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="N"
                                 id="a1"
                                 x3="-2.11674"
                                 y3="0.835639"
                                 z3="-0.224278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.277377"
                                 y3="-1.63442"
                                 z3="-0.32603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.875503"
                                 y3="-0.984799"
                                 z3="1.53156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.772338"
                                 y3="-1.59072"
                                 z3="-0.690959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.984921"
                                 y3="-1.795916"
                                 z3="0.82601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.079612"
                                 y3="0.519842"
                                 z3="1.223361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.955499"
                                 y3="-0.091241"
                                 z3="-1.0264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.493833"
                                 y3="-1.563138"
                                 z3="1.135402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.407478"
                                 y3="-2.199164"
                                 z3="-1.091004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.524398"
                                 y3="2.237103"
                                 z3="-0.495683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.015841"
                                 y3="-2.247531"
                                 z3="-0.684266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.618552"
                                 y3="3.31939"
                                 z3="0.12944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.217626"
                                 y3="-1.37897"
                                 z3="-0.318934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.143524"
                                 y3="3.245707"
                                 z3="-0.319667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.145854"
                                 y3="0.027634"
                                 z3="-0.476185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.428212"
                                 y3="-1.95863"
                                 z3="0.1319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.715062"
                                 y3="4.386007"
                                 z3="0.268027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.265315"
                                 y3="0.839458"
                                 z3="-0.191813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.553745"
                                 y3="-1.148629"
                                 z3="0.412431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.475929"
                                 y3="0.253944"
                                 z3="0.250887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.963043"
                                 y3="-1.097336"
                                 z3="2.63091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.547288"
                                 y3="-2.141476"
                                 z3="-1.261202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.915979"
                                 y3="-2.869701"
                                 z3="1.089094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.987096"
                                 y3="-1.438312"
                                 z3="1.133513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.035277"
                                 y3="0.83571"
                                 z3="1.728955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.263698"
                                 y3="1.104327"
                                 z3="1.688859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.728583"
                                 y3="0.087015"
                                 z3="-2.096347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.048612"
                                 y3="0.140064"
                                 z3="-0.884198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.315822"
                                 y3="-0.949511"
                                 z3="1.573376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.413627"
                                 y3="-2.58431"
                                 z3="1.602337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.489116"
                                 y3="-3.313235"
                                 z3="-0.951804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.215117"
                                 y3="-2.023565"
                                 z3="-2.16825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.580809"
                                 y3="2.413892"
                                 z3="-0.148284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.52628"
                                 y3="2.369404"
                                 z3="-1.596754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.009937"
                                 y3="-2.401183"
                                 z3="-1.783171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.145562"
                                 y3="-3.264662"
                                 z3="-0.226019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.670642"
                                 y3="3.273074"
                                 z3="1.235891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.039149"
                                 y3="4.306804"
                                 z3="-0.152898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.101382"
                                 y3="3.276553"
                                 z3="-1.427744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.271253"
                                 y3="2.265488"
                                 z3="-0.023121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.193023"
                                 y3="0.456901"
                                 z3="-0.806402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.491063"
                                 y3="-3.046233"
                                 z3="0.267092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.766144"
                                 y3="4.316895"
                                 z3="-0.069811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.327874"
                                 y3="5.377035"
                                 z3="-0.03751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.71554"
                                 y3="4.353868"
                                 z3="1.37437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.194947"
                                 y3="1.92723"
                                 z3="-0.31323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.485197"
                                 y3="-1.609412"
                                 z3="0.761603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.345831"
                                 y3="0.883211"
                                 z3="0.471845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.2059999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28N2/c1-2-3-9-19-12-17-10-18(13-19)15-20(14-17)11-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,20,18,19,15,16,10,5,11,6,7,8,9,13,3,4,1,2/E:(5,6)(7,8)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,16.3/rA:48NNCCCCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s11;s12;s13;s13;s14;s15;s16;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 3.081363 0.000000 2.540700 2.535085 0.000000 2.556329 2.521887 2.472052 0.000000 2.963431 2.946875 1.544836 1.545475 0.000000 1.482148 3.207726 1.549385 2.932398 2.517976 0.000000 1.485270 3.169267 2.916848 1.547419 2.517580 2.490387 0.000000 3.199482 1.479093 1.549332 2.920263 2.520997 2.619397 3.591611 0.000000 3.234857 1.476905 2.927725 1.546959 2.515130 3.633324 2.616082 2.489208 0.000000 1.484569 4.479572 3.861532 3.840812 4.268980 2.470208 2.426664 4.607109 4.613283 0.000000 4.419342 1.475348 3.855417 3.844704 4.300114 4.569379 4.531907 2.461442 2.457692 5.716711 0.000000 2.557797 5.152323 4.534094 5.110132 5.340274 3.040840 3.841328 5.110384 5.655835 1.543593 6.212306 0.000000 4.868284 2.508056 4.509258 5.008292 5.343336 4.944737 5.377730 3.082373 3.796076 5.966072 1.527138 6.082096 0.000000 3.116265 4.881966 4.931934 5.517205 5.899498 3.682352 4.420622 5.036361 5.642620 2.591684 5.626075 1.543644 5.192559 0.000000 4.345807 2.942281 4.607317 5.182067 5.598741 4.580970 5.132317 3.477890 4.238255 5.166564 2.548843 5.037181 1.417186 3.952435 0.000000 6.219429 3.747826 5.571067 6.265722 6.452638 6.137609 6.751338 4.067661 4.993721 7.309692 2.563030 7.302556 1.415900 6.328217 2.441199 0.000000 4.567995 6.130528 6.095334 6.985906 7.226160 4.865193 5.932480 6.132380 7.051001 3.961710 6.708289 2.569559 5.986417 1.543644 4.647195 6.901748 0.000000 5.382154 4.323049 5.720659 6.527493 6.859052 5.538332 6.345177 4.654585 5.645951 5.963767 3.851251 5.486841 2.456671 4.174514 1.411778 2.821457 4.392408 0.000000 6.988425 4.911319 6.527979 7.421887 7.577698 6.887875 7.718617 5.115911 6.236996 7.898604 3.863559 7.624993 2.458740 6.473831 2.823326 1.414787 6.737101 2.444923 0.000000 6.635317 5.147103 6.596612 7.538384 7.758670 6.632611 7.548294 5.364950 6.514053 7.314018 4.370823 6.823079 2.844474 5.533129 2.451346 2.450990 5.587339 1.415767 1.413988 0.000000 3.451393 3.445784 1.108557 3.454446 2.188587 2.147103 3.920857 2.147579 3.921138 4.605343 4.602944 5.087582 5.124344 5.556850 5.272821 6.004374 6.543891 6.249373 6.884243 6.996487 0.000000 3.461920 3.438600 3.454314 1.108628 2.189092 3.925524 2.146813 3.924509 2.147343 4.561170 4.600679 5.956086 5.890969 6.441571 6.142732 7.115600 7.944445 7.512730 8.331478 8.508611 4.329965 0.000000 4.011642 3.238938 2.198004 2.196591 1.107691 3.493786 3.492380 2.752461 2.734597 5.361371 4.357879 6.396022 5.527995 6.860709 6.038775 6.480358 8.154993 7.321679 7.695241 8.068460 2.535066 2.540227 0.000000 3.242326 3.991333 2.196120 2.197171 1.107608 2.735130 2.746637 3.495493 3.490244 4.278135 5.384100 5.408686 6.372731 6.230956 6.507934 7.500717 7.535386 7.716359 8.576120 8.675572 2.540719 2.534271 1.788334 0.000000 2.158432 4.234444 2.167555 3.436958 2.782678 1.126363 2.908193 3.544815 4.451108 2.678416 5.633965 3.276313 6.057364 4.285695 5.688563 7.220500 5.366933 6.586868 7.953873 7.677328 2.387441 4.250509 3.762143 2.536077 0.000000 2.111863 3.540246 2.182544 3.899078 3.481167 1.106358 3.415291 2.830967 4.319880 2.764917 4.697123 2.732071 4.724153 3.142368 4.179920 5.815483 4.087013 4.911114 6.367709 5.977812 2.494767 4.944986 4.345417 3.767004 1.792277 0.000000 2.106996 3.479335 3.877917 2.189024 3.485873 3.410126 1.108175 4.261609 2.825358 2.688251 4.633011 4.078547 5.456491 4.451568 5.136983 6.859728 5.994188 6.334054 7.800838 7.579074 4.933123 2.516727 4.350209 3.787145 3.909929 4.184328 0.000000 2.156722 4.205063 3.438547 2.159127 2.793612 2.909123 1.126330 4.429010 3.534168 2.621402 5.602612 4.128046 6.472459 5.021298 6.208907 7.831977 6.484462 7.379843 8.794459 8.600534 4.270450 2.366195 3.772986 2.562462 2.887792 3.912311 1.792929 0.000000 3.512218 2.104455 2.192008 3.882666 3.488532 2.831893 4.265795 1.106301 3.410325 4.743665 2.696633 4.904107 2.717008 4.625415 2.916253 3.575353 5.507366 3.875024 4.398571 4.528109 2.516636 4.937533 3.790277 4.352874 3.800143 2.593544 4.879514 5.125927 0.000000 4.234757 2.153939 2.168069 3.436560 2.799250 3.543288 4.425694 1.125724 2.896578 5.665956 2.717600 6.202817 3.473848 6.144603 4.206358 4.160936 7.186072 5.336269 5.305830 5.812904 2.381123 4.267996 2.570338 3.781903 4.311104 3.786311 5.116176 5.178628 1.790391 0.000000 4.258681 2.162944 3.426077 2.163737 2.774944 4.446629 3.540775 2.899975 1.125697 5.664460 2.735346 6.721425 4.228693 6.725320 4.959903 5.214354 8.100908 6.358228 6.562227 7.053580 4.239181 2.388476 2.529412 3.755501 5.175986 5.151580 3.795781 4.298937 3.901478 2.865597 0.000000 3.573094 2.103465 3.899197 2.189677 3.485631 4.326580 2.840181 3.412676 1.108286 4.760776 2.688781 5.830035 3.952113 5.686018 4.285631 5.182220 7.123458 5.672519 6.380062 6.589937 4.944617 2.505127 3.770832 4.350636 5.164944 4.966222 2.598134 3.789297 4.182958 3.895401 1.793897 0.000000 2.154102 5.228105 4.157048 4.121291 4.361974 2.778925 2.727232 5.195579 5.185786 1.126031 6.568511 2.178878 6.930857 3.540652 6.212601 8.265823 4.745215 7.024966 8.898141 8.350793 4.761282 4.689466 5.467125 4.080140 2.512427 3.234047 3.152078 2.435304 5.427737 6.170716 6.149862 5.419206 0.000000 2.098535 4.764756 4.632552 4.069839 4.840457 3.401975 2.562090 5.201961 4.730678 1.108993 5.890275 2.169375 6.179626 2.841898 5.344941 7.561487 4.248576 6.152818 8.157213 7.544526 5.496241 4.637142 5.900327 4.907855 3.697518 3.740292 2.345169 2.791986 5.398376 6.263926 5.812405 4.619949 1.792227 0.000000 4.762696 2.090063 4.617288 4.019376 4.809684 5.207392 4.651152 3.388467 2.522657 5.971837 1.109611 6.579665 2.155788 5.946401 2.982897 3.116313 7.096500 4.256866 4.352946 4.816658 5.479301 4.594365 4.886945 5.865535 6.259094 5.432588 4.501748 5.731928 3.722305 3.677191 2.787162 2.289486 6.850748 5.941219 0.000000 5.239760 2.166206 4.172971 4.285813 4.508311 5.179278 5.246896 2.726952 2.898534 6.618968 1.123109 7.149575 2.171126 6.637426 3.449983 2.654113 7.678681 4.619342 4.062133 4.868200 4.745816 4.935179 4.287381 5.614985 6.173685 5.344096 5.453519 6.245382 3.047329 2.497365 2.733250 3.299301 7.388545 6.863238 1.785697 0.000000 2.876141 5.335192 4.273040 5.346305 5.252618 2.783469 4.252933 4.978346 5.952234 2.191001 6.432827 1.108644 6.259203 2.180046 5.294310 7.388358 2.804811 5.685463 7.679357 6.918505 4.596963 6.250970 6.269458 5.251057 2.836563 2.252609 4.730119 4.468252 4.678692 6.001943 6.942509 6.312691 2.510552 3.093964 6.964010 7.267061 0.000000 3.472766 6.199351 5.555650 5.967233 6.252674 4.029492 4.576626 6.205154 6.603535 2.153284 7.250835 1.109776 7.104628 2.178792 5.994168 8.320385 2.787316 6.337298 8.575989 7.683421 6.079483 6.714398 7.335775 6.201266 4.072117 3.774818 4.696694 4.683425 6.012883 7.294561 7.681522 6.694344 2.441281 2.464860 7.546642 8.214306 1.770065 0.000000 3.386452 5.036109 5.483075 5.600643 6.254929 4.305950 4.432730 5.490568 5.639393 2.796462 5.684756 2.174503 5.318003 1.109307 4.063374 6.503665 2.184745 4.336082 6.681219 5.736353 6.250549 6.423164 7.213381 6.624859 4.952798 3.972752 4.185973 5.070861 5.200038 6.605195 6.751121 5.466260 3.806260 2.594535 5.796382 6.766573 3.091527 2.538029 0.000000 2.790599 3.949940 4.194039 4.957801 5.274343 3.182383 4.119791 4.072580 4.887907 2.835451 4.621565 2.169181 4.142216 1.104902 2.954215 5.275755 2.185940 3.320607 5.494145 4.669121 4.831619 5.961160 6.145375 5.761030 4.005893 2.575897 4.247709 4.890819 3.589848 5.160592 5.923133 5.020643 3.856951 3.211434 5.041949 5.602513 2.524142 3.085736 1.770332 0.000000 3.381840 2.601241 4.118302 4.464322 5.019478 3.851498 4.190357 3.270572 3.728041 4.133386 2.712980 4.120023 2.158208 3.130607 1.095993 3.422174 4.101306 2.195100 3.918894 3.454927 4.918488 5.424846 5.616323 5.847113 4.944699 3.561034 4.144848 5.251778 2.900141 4.199084 4.629140 3.715707 5.201192 4.256235 3.025929 3.766847 4.505814 5.069097 3.164172 2.175816 0.000000 6.837970 4.067696 5.886291 6.501275 6.619218 6.683095 7.208555 4.339692 5.153412 8.042464 2.769428 8.163839 2.178264 7.289925 3.436671 1.097774 7.933748 3.919202 2.179751 3.444036 6.255646 7.258971 6.461969 7.697984 7.733023 6.469646 7.354392 8.265873 4.023031 4.152452 5.134120 5.396747 8.944097 8.307314 3.282630 2.406709 8.216776 9.210146 7.466977 6.218181 4.324966 0.000000 5.217259 6.297601 6.628269 7.475531 7.793688 5.556955 6.529980 6.413644 7.319409 4.787029 6.635676 3.534245 5.719159 2.203793 4.325168 6.495027 1.106202 3.788796 6.154285 4.894217 7.107365 8.447634 8.655201 8.226188 6.197407 4.753257 6.496253 7.205590 5.704256 7.427928 8.342273 7.313877 5.676045 4.954713 6.974240 7.608517 3.821768 3.806213 2.532577 2.538730 3.971220 7.569974 0.000000 5.160939 7.043441 6.913016 7.654275 7.948050 5.565798 6.454494 7.086390 7.843475 4.266679 7.682811 2.837314 7.020967 2.200997 5.666884 7.965725 1.106980 5.407585 7.787472 6.598151 7.367920 8.546479 8.933111 8.151025 5.920711 4.875396 6.447096 6.877236 6.528421 8.162226 8.925143 7.854283 4.906148 4.429818 8.000826 8.682343 3.168953 2.600290 2.555198 3.112095 5.054443 9.002777 1.787053 0.000000 4.791182 6.303716 5.936294 7.195068 7.198191 4.747150 6.244936 6.044059 7.316250 4.298254 6.921462 2.840419 6.163521 2.199040 4.917993 6.982117 1.106810 4.615774 6.777508 5.675573 6.202365 8.204111 8.090072 7.464727 5.154784 3.817827 6.489522 6.749402 5.322143 7.033157 8.309998 7.546473 4.953847 4.824425 7.462403 7.796677 2.623195 3.150091 3.111240 2.551804 4.491114 7.980670 1.786280 1.786214 0.000000 5.423422 4.974188 6.131283 6.937373 7.304139 5.671228 6.512360 5.280938 6.230119 5.730638 4.723854 5.030292 3.447630 3.589402 2.176147 3.918222 3.540236 1.096788 3.440032 2.181520 6.664895 7.931630 7.894332 8.062362 6.646626 4.956314 6.453999 7.482587 4.486010 6.086476 7.057670 6.204720 6.795213 5.880084 5.066573 5.582413 5.280627 5.751855 3.732104 2.957460 2.532348 5.015954 2.794858 4.494139 3.857982 0.000000 8.046098 5.864370 7.427172 8.384341 8.472416 7.872312 8.760546 5.990882 7.161629 8.973854 4.740556 8.669255 3.449302 7.511579 3.919599 2.179373 7.677425 3.440035 1.096288 2.179805 7.696286 9.271495 8.501491 9.481136 8.917000 7.332924 8.860696 9.831726 5.274172 6.037664 7.381045 7.324600 9.960288 9.250762 5.208717 4.748440 8.675808 9.615285 7.737943 6.543383 5.015083 2.507103 7.045830 8.720494 7.660668 4.348373 0.000000 7.495119 6.212531 7.533931 8.566044 8.758115 7.472217 8.491548 6.366051 7.586219 8.044230 5.466895 7.386125 3.940617 6.028341 3.445377 3.445125 5.809918 2.184240 2.181582 1.096143 7.874247 9.551950 9.095210 9.640062 8.474996 6.724276 8.510329 9.520855 5.465641 6.817115 8.145762 7.646273 9.078130 8.273935 5.888321 5.944251 7.451584 8.163898 6.245691 5.282710 4.365944 4.350013 4.989764 6.755279 5.856587 2.516470 2.513275 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3978060 0.2701018 0.1802207</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= 254 254 254 254 254 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 15576 NPrTT= 77532 LenC2= 14212 LenP2D= 45019.</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= 256 RedAO= T EigKep= 9.32D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 254 254 254 254 254 MxSgAt= 48 MxSgA2= 48.</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">-810.627785403270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.780115835163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152330431893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.022976469972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242860634809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.033855597297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010879127326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041291288659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007435691362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041780672882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000489384223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041845441452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064768570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041850778302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005336850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041938977834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088199532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041939721742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000743908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041939602062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000119679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041939814916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041939821050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041939821374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041939821368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.041939821401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-811.041939821</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.078976608130e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.235405717536e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.940857860828e+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=549795862.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218838 IEndB=      218838 NGot=  4160749568 MDV=  3619440875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3619440875 LenY=  3619374898</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=  32896 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">-4.09335966e-01 -3.63553335e-01 1.60190399e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001214216 -0.004539340 -0.001907597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003165647 0.003970118 0.002026843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004535844 -0.001826698 -0.008677835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004036626 0.003754147 0.000509637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002345353 -0.002166936 0.002019500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011659580 -0.013390495 -0.001102316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009774518 -0.008473435 -0.002730499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013342111 0.015538178 0.005753540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007460986 0.010791192 -0.000755518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010608183 0.002482547 0.003579919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005109015 0.005040235 -0.007556215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002126516 0.007626987 -0.011901726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018653521 -0.016456912 -0.011868852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004821789 0.000475475 0.007674790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003573003 0.011510280 -0.007026327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009608599 -0.005164925 0.011048491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004359444 0.003566149 -0.001841122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003581714 0.010896713 -0.005852191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005967330 -0.003656025 0.010978281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010404121 0.006980151 0.005467082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002768434 0.000811562 0.006923560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004035043 -0.002721359 -0.005832751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001377282 -0.007358017 0.000926499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006703349 0.001864187 0.002498792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013328361 0.002574488 0.010083389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004013975 0.007839303 -0.000848428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001241717 0.004351803 -0.006269630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016419417 -0.000122639 0.004161514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009379047 0.001618014 -0.002282289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002958821 -0.014897363 0.006209953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000982871 -0.016752342 0.001011436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003058350 0.002046196 -0.006747234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015779966 0.003354515 0.007065929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000204463 -0.001191916 -0.006896647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004583568 0.001744728 -0.005858781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002253284 -0.015879176 0.004815735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000930047 -0.003124712 0.006570467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002255154 0.008166217 -0.000845851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003072833 -0.000812604 -0.007600450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002807317 -0.008218093 -0.001758003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004961761 0.000016949 -0.004921187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003792600 -0.005860905 0.000853884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007851191 0.000110834 -0.001766689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000819342 0.008577231 0.000213231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001812539 -0.000249920 0.007332890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002691310 0.005572474 -0.003231221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003361429 -0.001911666 0.005873692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005388889 0.003494804 0.002480307</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018653521</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006795460</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">-811.060925280781</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061660700482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000735419701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061660705243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061577995702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082709541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061578267708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061578501111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061578619903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061578642304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061578642794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061578642878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061578642894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-811.061578643</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.066622709887e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.149560144275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.898576042012e+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=549795862.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218838 IEndB=      218838 NGot=  4160749568 MDV=  3619440875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3619440875 LenY=  3619374898</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=  32896 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="256">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256</array>
                     <array dataType="xsd:string" dictRef="x:label" size="256">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="256">-13.976033 -13.973507 -9.915682 -9.911612 -9.909028 -9.907753 -9.907391 -9.907224 -9.901886 -9.899661 -9.898739 -9.897413 -9.896044 -9.895170 -9.894941 -9.887834 -9.886614 -9.882736 -9.877461 -9.873987 -0.841130 -0.823386 -0.764681 -0.730773 -0.699974 -0.697351 -0.678343 -0.661921 -0.637785 -0.622723 -0.609894 -0.577559 -0.552384 -0.539389 -0.534600 -0.529007 -0.509147 -0.495195 -0.459310 -0.447077 -0.429284 -0.420811 -0.412504 -0.406494 -0.397937 -0.394718 -0.388749 -0.382480 -0.377842 -0.374142 -0.370493 -0.360348 -0.356160 -0.350687 -0.348366 -0.345032 -0.329813 -0.325775 -0.316390 -0.311966 -0.302320 -0.299677 -0.293224 -0.288835 -0.286648 -0.280006 -0.272876 -0.270165 -0.265350 -0.259067 -0.255388 -0.215186 -0.208346 -0.160145 -0.136765 -0.028183 -0.027153 0.071582 0.076406 0.090729 0.093643 0.099247 0.102844 0.105586 0.111788 0.115850 0.119903 0.123022 0.128149 0.131711 0.132964 0.137164 0.142261 0.144642 0.150014 0.151707 0.157742 0.161851 0.167522 0.171064 0.173301 0.177346 0.181026 0.185287 0.186531 0.188696 0.191548 0.196880 0.201883 0.208627 0.209036 0.216154 0.219380 0.222705 0.225960 0.233724 0.234706 0.241401 0.247987 0.249066 0.256141 0.258857 0.267403 0.273595 0.279369 0.285921 0.288472 0.294824 0.303874 0.310802 0.316509 0.320608 0.330895 0.337809 0.342900 0.348213 0.353018 0.357043 0.364699 0.365851 0.374973 0.378260 0.382582 0.387864 0.396640 0.399872 0.402737 0.411790 0.414972 0.418698 0.421215 0.423642 0.428595 0.438850 0.448370 0.456759 0.461012 0.466541 0.477722 0.479575 0.483859 0.498031 0.511174 0.514508 0.523520 0.534072 0.546475 0.548845 0.560108 0.579085 0.582350 0.603406 0.612919 0.622668 0.634916 0.642938 0.664500 0.681303 0.696656 0.732893 0.739372 0.756408 0.785904 0.814054 0.832543 0.844900 0.870041 0.896054 0.902291 0.914299 0.921969 0.934162 0.941443 0.961055 0.962643 0.969080 0.984644 0.990744 1.006758 1.021358 1.030412 1.048264 1.056276 1.059839 1.069025 1.070857 1.076278 1.089870 1.093931 1.099171 1.111957 1.120807 1.139127 1.153426 1.163172 1.174372 1.180166 1.191057 1.199142 1.212997 1.223406 1.237641 1.253832 1.280267 1.299229 1.322885 1.348561 1.384969 1.393910 1.416402 1.431192 1.461815 1.515234 1.536092 1.598677 1.637234 22.342478 22.484838 22.530231 22.550301 22.569937 22.577520 22.593041 22.616393 22.645477 22.657316 22.663392 22.669316 22.681834 22.690542 22.695304 22.706607 22.712966 22.798795 31.567627 31.576137</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="256">22.048504 22.048851 15.957117 15.958135 15.958134 15.958116 15.958324 15.958043 15.954998 15.957706 15.957803 15.956017 15.956180 15.955577 15.955051 15.957038 15.953639 15.957653 15.958471 15.957668 1.630235 1.744728 1.487490 1.431875 1.392301 1.427436 1.591091 1.604628 1.436258 1.463825 1.547418 1.448901 1.451666 1.409332 1.426611 1.429709 1.401085 1.346549 1.042351 1.065700 1.231512 1.066461 1.161855 1.088704 1.220057 1.095014 1.167919 1.143198 1.133128 1.120732 1.243994 1.182095 1.143702 1.224495 1.176188 1.252605 1.160471 1.120728 1.222533 1.210049 1.095004 1.188650 1.322152 1.308520 1.383250 1.323558 1.276021 1.118591 1.390102 1.403082 1.412268 1.129182 1.189904 1.577618 1.745581 1.360628 1.395047 1.149681 1.035448 1.324657 1.170317 1.183607 1.087945 1.196526 1.373533 1.410243 1.220948 1.225741 1.180017 1.121452 1.303208 1.072307 1.199865 1.162015 1.102130 1.228767 1.411456 1.365461 1.298159 1.243649 1.237749 1.258675 1.186063 1.227872 1.313133 1.145372 1.433752 1.456047 1.145772 1.409701 1.421613 1.329645 1.277590 1.259029 1.419941 1.433750 1.392840 1.350953 1.443576 1.315063 1.392353 1.384524 1.395009 1.552374 1.800830 1.535162 1.379239 1.345634 1.434687 1.523495 1.736125 1.641281 1.509471 1.607951 1.642255 1.609112 1.518436 1.496865 1.679146 1.729172 1.981557 1.911484 1.743123 1.702037 1.882391 1.624741 1.842747 1.679214 2.095565 2.009245 2.195045 2.156005 1.949960 1.892699 2.141619 2.267918 2.162043 2.309667 2.103771 2.182288 2.009112 2.115879 2.149323 2.021077 1.874689 2.199612 2.027526 1.928838 1.891799 2.103396 2.159008 2.142364 2.260663 2.381441 2.169109 2.650865 2.107684 2.007220 1.846440 1.864482 2.557285 2.381875 2.294309 2.406515 2.757525 2.357847 3.030793 2.779025 2.731245 2.606456 2.924444 2.860524 2.787473 2.937072 2.834504 2.876201 2.837372 2.886730 2.972178 2.976867 2.848071 2.900530 3.003102 2.869978 2.699016 2.760432 2.795094 2.866200 2.735326 2.717016 2.749868 2.696917 2.649062 2.734295 2.773917 2.725749 2.763210 2.785218 2.677396 2.663191 2.700140 2.784349 2.674373 2.918377 2.734601 2.788018 2.881933 2.828454 2.782811 2.882833 2.936428 2.846368 2.917516 3.086878 3.981533 4.096290 57.407378 57.408420 57.413332 57.410896 57.414034 57.403509 57.396269 57.403850 57.401040 57.400588 57.399484 57.397009 57.385406 57.379635 57.373987 57.389208 57.394309 57.382658 80.073457 80.072695</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.066622709887D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7768.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-13T02:07:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.020022 -0.007511 -0.156978 -0.127602 -0.500930 -0.398626 -0.407878 -0.392522 -0.407453 -0.372030 -0.529913 -0.442040 0.483206 -0.334761 -0.417790 -0.401478 -0.699654 -0.236087 -0.257832 -0.252364 0.200545 0.202226 0.214744 0.217312 0.186363 0.211326 0.210780 0.180386 0.234930 0.176946 0.180580 0.211410 0.184472 0.207733 0.213212 0.186883 0.214138 0.196074 0.182560 0.262770 0.244050 0.247514 0.217112 0.199724 0.207283 0.228335 0.229190 0.231667</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="256">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="256">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dictRef="g:orbitalcoeff"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H28N2/c1-2-3-9-19-12-17-10-18(13-19)15-20(14-17)11-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,20,18,19,15,16,10,5,11,6,7,8,9,13,3,4,1,2/E:(5,6)(7,8)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,16.3/rA:48NNCCCCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s11;s12;s13;s13;s14;s15;s16;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047339</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H28N2)]</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">#pfreq=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="N"
                        id="a1"
                        x3="-2.11674"
                        y3="0.83564"
                        z3="-0.22428"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.27738"
                        y3="-1.63442"
                        z3="-0.32603"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8755"
                        y3="-0.9848"
                        z3="1.53156"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.77234"
                        y3="-1.59072"
                        z3="-0.69096"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.98492"
                        y3="-1.79592"
                        z3="0.82601"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.07961"
                        y3="0.51984"
                        z3="1.22336"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9555"
                        y3="-0.09124"
                        z3="-1.0264"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.49383"
                        y3="-1.56314"
                        z3="1.1354"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.40748"
                        y3="-2.19916"
                        z3="-1.0910"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5244"
                        y3="2.2371"
                        z3="-0.49568"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.01584"
                        y3="-2.24753"
                        z3="-0.68427"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.61855"
                        y3="3.31939"
                        z3="0.12944"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.21763"
                        y3="-1.37897"
                        z3="-0.31893"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.14352"
                        y3="3.24571"
                        z3="-0.31967"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.14585"
                        y3="0.02763"
                        z3="-0.47619"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.42821"
                        y3="-1.95863"
                        z3="0.1319"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.71506"
                        y3="4.38601"
                        z3="0.26803"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.26532"
                        y3="0.83946"
                        z3="-0.19181"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.55375"
                        y3="-1.14863"
                        z3="0.41243"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.47593"
                        y3="0.25394"
                        z3="0.25089"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.96304"
                        y3="-1.09734"
                        z3="2.63091"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.54729"
                        y3="-2.14148"
                        z3="-1.2612"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.91598"
                        y3="-2.8697"
                        z3="1.08909"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.9871"
                        y3="-1.43831"
                        z3="1.13351"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.03528"
                        y3="0.83571"
                        z3="1.72896"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2637"
                        y3="1.10433"
                        z3="1.68886"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.72858"
                        y3="0.08702"
                        z3="-2.09635"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.04861"
                        y3="0.14006"
                        z3="-0.8842"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.31582"
                        y3="-0.94951"
                        z3="1.57338"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.41363"
                        y3="-2.58431"
                        z3="1.60234"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.48912"
                        y3="-3.31324"
                        z3="-0.9518"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.21512"
                        y3="-2.02357"
                        z3="-2.16825"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.58081"
                        y3="2.41389"
                        z3="-0.14828"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.52628"
                        y3="2.3694"
                        z3="-1.59675"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.00994"
                        y3="-2.40118"
                        z3="-1.78317"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.14556"
                        y3="-3.26466"
                        z3="-0.22602"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.67064"
                        y3="3.27307"
                        z3="1.23589"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.03915"
                        y3="4.3068"
                        z3="-0.1529"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.10138"
                        y3="3.27655"
                        z3="-1.42774"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.27125"
                        y3="2.26549"
                        z3="-0.02312"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.19302"
                        y3="0.4569"
                        z3="-0.8064"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.49106"
                        y3="-3.04623"
                        z3="0.26709"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.76614"
                        y3="4.31689"
                        z3="-0.06981"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.32787"
                        y3="5.37704"
                        z3="-0.03751"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.71554"
                        y3="4.35387"
                        z3="1.37437"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.19495"
                        y3="1.92723"
                        z3="-0.31323"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.4852"
                        y3="-1.60941"
                        z3="0.7616"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.34583"
                        y3="0.88321"
                        z3="0.47185"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 28 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.2059999999999</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/C18H28N2/c1-2-3-9-19-12-17-10-18(13-19)15-20(14-17)11-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,20,18,19,15,16,10,5,11,6,7,8,9,13,3,4,1,2/E:(5,6)(7,8)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,16.3/rA:48NNCCCCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s11;s12;s13;s13;s14;s15;s16;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;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-7222.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=000047339-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000047339</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="48">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000584 0.000091 0.100947 0.024948</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">-2.752479e-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">1633.2602114743</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">592</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="N"
                                 id="a1"
                                 x3="-2.11674"
                                 y3="0.835639"
                                 z3="-0.224278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.277377"
                                 y3="-1.63442"
                                 z3="-0.32603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.875503"
                                 y3="-0.984799"
                                 z3="1.53156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.772338"
                                 y3="-1.59072"
                                 z3="-0.690959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.984921"
                                 y3="-1.795916"
                                 z3="0.82601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.079612"
                                 y3="0.519842"
                                 z3="1.223361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.955499"
                                 y3="-0.091241"
                                 z3="-1.0264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.493833"
                                 y3="-1.563138"
                                 z3="1.135402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.407478"
                                 y3="-2.199164"
                                 z3="-1.091004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.524398"
                                 y3="2.237103"
                                 z3="-0.495683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.015841"
                                 y3="-2.247531"
                                 z3="-0.684266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.618552"
                                 y3="3.31939"
                                 z3="0.12944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.217626"
                                 y3="-1.37897"
                                 z3="-0.318934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.143524"
                                 y3="3.245707"
                                 z3="-0.319667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.145854"
                                 y3="0.027634"
                                 z3="-0.476185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.428212"
                                 y3="-1.95863"
                                 z3="0.1319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.715062"
                                 y3="4.386007"
                                 z3="0.268027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.265315"
                                 y3="0.839458"
                                 z3="-0.191813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.553745"
                                 y3="-1.148629"
                                 z3="0.412431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.475929"
                                 y3="0.253944"
                                 z3="0.250887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.963043"
                                 y3="-1.097336"
                                 z3="2.63091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.547288"
                                 y3="-2.141476"
                                 z3="-1.261202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.915979"
                                 y3="-2.869701"
                                 z3="1.089094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.987096"
                                 y3="-1.438312"
                                 z3="1.133513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.035277"
                                 y3="0.83571"
                                 z3="1.728955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.263698"
                                 y3="1.104327"
                                 z3="1.688859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.728583"
                                 y3="0.087015"
                                 z3="-2.096347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.048612"
                                 y3="0.140064"
                                 z3="-0.884198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.315822"
                                 y3="-0.949511"
                                 z3="1.573376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.413627"
                                 y3="-2.58431"
                                 z3="1.602337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.489116"
                                 y3="-3.313235"
                                 z3="-0.951804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.215117"
                                 y3="-2.023565"
                                 z3="-2.16825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.580809"
                                 y3="2.413892"
                                 z3="-0.148284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.52628"
                                 y3="2.369404"
                                 z3="-1.596754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.009937"
                                 y3="-2.401183"
                                 z3="-1.783171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.145562"
                                 y3="-3.264662"
                                 z3="-0.226019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.670642"
                                 y3="3.273074"
                                 z3="1.235891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.039149"
                                 y3="4.306804"
                                 z3="-0.152898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.101382"
                                 y3="3.276553"
                                 z3="-1.427744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.271253"
                                 y3="2.265488"
                                 z3="-0.023121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.193023"
                                 y3="0.456901"
                                 z3="-0.806402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.491063"
                                 y3="-3.046233"
                                 z3="0.267092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.766144"
                                 y3="4.316895"
                                 z3="-0.069811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.327874"
                                 y3="5.377035"
                                 z3="-0.03751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.71554"
                                 y3="4.353868"
                                 z3="1.37437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.194947"
                                 y3="1.92723"
                                 z3="-0.31323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.485197"
                                 y3="-1.609412"
                                 z3="0.761603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.345831"
                                 y3="0.883211"
                                 z3="0.471845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.2059999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28N2/c1-2-3-9-19-12-17-10-18(13-19)15-20(14-17)11-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,20,18,19,15,16,10,5,11,6,7,8,9,13,3,4,1,2/E:(5,6)(7,8)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,16.3/rA:48NNCCCCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s11;s12;s13;s13;s14;s15;s16;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 3.081364 0.000000 2.540700 2.535085 0.000000 2.556329 2.521887 2.472053 0.000000 2.963431 2.946875 1.544837 1.545475 0.000000 1.482149 3.207726 1.549384 2.932399 2.517977 0.000000 1.485269 3.169268 2.916847 1.547419 2.517579 2.490387 0.000000 3.199482 1.479094 1.549332 2.920264 2.520998 2.619396 3.591611 0.000000 3.234856 1.476905 2.927725 1.546959 2.515130 3.633324 2.616081 2.489209 0.000000 1.484570 4.479573 3.861532 3.840812 4.268981 2.470209 2.426663 4.607110 4.613283 0.000000 4.419343 1.475348 3.855418 3.844704 4.300115 4.569379 4.531907 2.461443 2.457692 5.716712 0.000000 2.557797 5.152323 4.534094 5.110133 5.340274 3.040840 3.841328 5.110385 5.655835 1.543593 6.212307 0.000000 4.868283 2.508056 4.509258 5.008291 5.343336 4.944736 5.377730 3.082373 3.796076 5.966072 1.527139 6.082096 0.000000 3.116265 4.881966 4.931934 5.517205 5.899498 3.682351 4.420622 5.036361 5.642620 2.591684 5.626075 1.543643 5.192559 0.000000 4.345807 2.942281 4.607317 5.182066 5.598741 4.580970 5.132316 3.477890 4.238254 5.166564 2.548843 5.037181 1.417185 3.952435 0.000000 6.219429 3.747826 5.571067 6.265722 6.452638 6.137608 6.751338 4.067661 4.993721 7.309692 2.563030 7.302556 1.415901 6.328217 2.441199 0.000000 4.567995 6.130529 6.095334 6.985906 7.226160 4.865192 5.932479 6.132381 7.051001 3.961710 6.708290 2.569559 5.986416 1.543644 4.647196 6.901748 0.000000 5.382154 4.323049 5.720659 6.527493 6.859053 5.538332 6.345176 4.654585 5.645951 5.963768 3.851252 5.486841 2.456671 4.174514 1.411779 2.821457 4.392409 0.000000 6.988425 4.911319 6.527980 7.421887 7.577698 6.887875 7.718617 5.115911 6.236996 7.898605 3.863560 7.624994 2.458740 6.473831 2.823326 1.414788 6.737101 2.444924 0.000000 6.635317 5.147103 6.596612 7.538384 7.758671 6.632611 7.548294 5.364950 6.514053 7.314018 4.370823 6.823079 2.844475 5.533130 2.451346 2.450990 5.587339 1.415767 1.413988 0.000000 3.451393 3.445783 1.108557 3.454446 2.188587 2.147102 3.920856 2.147579 3.921138 4.605343 4.602944 5.087582 5.124343 5.556850 5.272820 6.004374 6.543891 6.249373 6.884243 6.996487 0.000000 3.461920 3.438600 3.454314 1.108628 2.189092 3.925524 2.146814 3.924509 2.147343 4.561171 4.600679 5.956086 5.890969 6.441571 6.142732 7.115600 7.944445 7.512731 8.331478 8.508611 4.329965 0.000000 4.011642 3.238937 2.198004 2.196591 1.107691 3.493786 3.492380 2.752461 2.734597 5.361371 4.357879 6.396022 5.527994 6.860709 6.038775 6.480357 8.154993 7.321679 7.695241 8.068460 2.535066 2.540227 0.000000 3.242326 3.991333 2.196119 2.197172 1.107607 2.735130 2.746637 3.495493 3.490244 4.278135 5.384100 5.408687 6.372731 6.230956 6.507934 7.500717 7.535386 7.716359 8.576120 8.675572 2.540719 2.534271 1.788334 0.000000 2.158432 4.234444 2.167555 3.436958 2.782679 1.126363 2.908193 3.544815 4.451108 2.678416 5.633966 3.276313 6.057363 4.285694 5.688563 7.220499 5.366932 6.586867 7.953873 7.677327 2.387441 4.250509 3.762144 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0.000000 4.234757 2.153939 2.168070 3.436560 2.799250 3.543288 4.425694 1.125724 2.896578 5.665957 2.717600 6.202817 3.473848 6.144604 4.206358 4.160936 7.186073 5.336270 5.305831 5.812905 2.381122 4.267996 2.570337 3.781903 4.311104 3.786311 5.116176 5.178628 1.790392 0.000000 4.258681 2.162943 3.426077 2.163737 2.774944 4.446629 3.540775 2.899975 1.125698 5.664460 2.735345 6.721425 4.228693 6.725320 4.959902 5.214354 8.100908 6.358228 6.562227 7.053580 4.239181 2.388476 2.529412 3.755501 5.175986 5.151579 3.795781 4.298938 3.901477 2.865597 0.000000 3.573094 2.103465 3.899197 2.189676 3.485631 4.326580 2.840181 3.412676 1.108285 4.760776 2.688781 5.830035 3.952113 5.686018 4.285630 5.182221 7.123458 5.672519 6.380062 6.589937 4.944616 2.505127 3.770831 4.350635 5.164944 4.966222 2.598133 3.789297 4.182957 3.895401 1.793897 0.000000 2.154102 5.228105 4.157048 4.121291 4.361974 2.778926 2.727231 5.195579 5.185786 1.126030 6.568511 2.178878 6.930857 3.540652 6.212601 8.265823 4.745214 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H28N2</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="N"
                                 id="a1"
                                 x3="-2.156818"
                                 y3="0.416229"
                                 z3="-0.222952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.103696"
                                 y3="-1.675676"
                                 z3="-0.316814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.572794"
                                 y3="-1.308405"
                                 z3="1.54897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.359546"
                                 y3="-2.094505"
                                 z3="-0.658769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.519722"
                                 y3="-2.317416"
                                 z3="0.862134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.051747"
                                 y3="0.129578"
                                 z3="1.227412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.81716"
                                 y3="-0.658074"
                                 z3="-1.007711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.11142"
                                 y3="-1.628177"
                                 z3="1.145782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.909201"
                                 y3="-2.446997"
                                 z3="-1.06538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.81666"
                                 y3="1.715897"
                                 z3="-0.504763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.48478"
                                 y3="-2.045403"
                                 z3="-0.6809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.120184"
                                 y3="2.953189"
                                 z3="0.100804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.509467"
                                 y3="-0.966975"
                                 z3="-0.335699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.660015"
                                 y3="3.14598"
                                 z3="-0.361335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.179696"
                                 y3="0.400676"
                                 z3="-0.506567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.809131"
                                 y3="-1.309494"
                                 z3="0.109641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.020914"
                                 y3="4.431192"
                                 z3="0.20666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.133272"
                                 y3="1.407289"
                                 z3="-0.24097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.768983"
                                 y3="-0.303605"
                                 z3="0.371359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.433979"
                                 y3="1.058925"
                                 z3="0.196296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.630121"
                                 y3="-1.422199"
                                 z3="2.65018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.024466"
                                 y3="-2.78467"
                                 z3="-1.216094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.253017"
                                 y3="-3.357194"
                                 z3="1.135466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.568208"
                                 y3="-2.14607"
                                 z3="1.175363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.045401"
                                 y3="0.270748"
                                 z3="1.738702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.353517"
                                 y3="0.859182"
                                 z3="1.679274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.634668"
                                 y3="-0.453778"
                                 z3="-2.081495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.933081"
                                 y3="-0.629489"
                                 z3="-0.85763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.575109"
                                 y3="-0.871398"
                                 z3="1.569886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.158204"
                                 y3="-2.611784"
                                 z3="1.622306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.784035"
                                 y3="-3.555439"
                                 z3="-0.914099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.760242"
                                 y3="-2.251735"
                                 z3="-2.146112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.884993"
                                 y3="1.700029"
                                 z3="-0.149295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.850873"
                                 y3="1.8327"
                                 z3="-1.607057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.499092"
                                 y3="-2.210396"
                                 z3="-1.778082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.802272"
                                 y3="-3.01606"
                                 z3="-0.213569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.154762"
                                 y3="2.911073"
                                 z3="1.208108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.716862"
                                 y3="3.843356"
                                 z3="-0.187607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.632391"
                                 y3="3.171046"
                                 z3="-1.470014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.070275"
                                 y3="2.261984"
                                 z3="-0.058736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.161882"
                                 y3="0.644042"
                                 z3="-0.832188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.071445"
                                 y3="-2.36547"
                                 z3="0.255291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.022495"
                                 y3="4.552039"
                                 z3="-0.140293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.585584"
                                 y3="5.330766"
                                 z3="-0.105297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.006419"
                                 y3="4.412649"
                                 z3="1.31322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.86364"
                                 y3="2.462214"
                                 z3="-0.372778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.771702"
                                 y3="-0.581648"
                                 z3="0.716454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.175266"
                                 y3="1.839584"
                                 z3="0.402681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.2059999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28N2/c1-2-3-9-19-12-17-10-18(13-19)15-20(14-17)11-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,20,18,19,15,16,10,5,11,6,7,8,9,13,3,4,1,2/E:(5,6)(7,8)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,16.3/rA:48NNCCCCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s11;s12;s13;s13;s14;s15;s16;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3978059 0.2701017 0.1802207</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= 15576 NPrTT= 77532 LenC2= 14212 LenP2D= 45019.</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= 256 RedAO= T EigKep= 9.32D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 254 254 254 254 254 MxSgAt= 48 MxSgA2= 48.</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">-810.686384298482</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.825088133071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138703834589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.046313172674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221225039603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.053387826972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007074654297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061028266421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007640439449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061536630965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000508364544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061591729209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055098244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061596876087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005146878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061582896827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013979260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061583433947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000537120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061583361206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000072741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061583704206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061583712543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061583713014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061583713043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.061583713042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-811.061583713</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.066621828653e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.149560091298e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.898576113245e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=549796294.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      219270 IEndB=      219270 NGot=  4160749568 MDV=  3619440443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3619440443 LenY=  3619374466</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=  32896 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 4160748828 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=549590897.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 2.75D+02 7.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 6.31D+01 2.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.99D-01 5.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.06D-05 4.43D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 8.10D-09 9.78D-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= 5.06D-13 4.26D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 4.33D-16 1.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 645 with 147 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 198.78 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">228.597 7.121 217.853 13.463 0.844 149.894</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">360.785 5.570 368.107 35.099 -1.456 264.725</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">PT3862.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-13T02:15:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-13.97606 -13.97346 -9.91570 -9.91162 -9.90903 -9.90774 -9.90738 -9.90724 -9.90189 -9.89966 -9.89874 -9.89741 -9.89605 -9.89518 -9.89494 -9.88783 -9.88662 -9.88273 -9.87746 -9.87398 -0.84113 -0.82338 -0.76468 -0.73077 -0.69997 -0.69735 -0.67835 -0.66192 -0.63778 -0.62272 -0.60990 -0.57755 -0.55239 -0.53939 -0.53460 -0.52901 -0.50915 -0.49519 -0.45931 -0.44708 -0.42928 -0.42081 -0.41250 -0.40649 -0.39794 -0.39472 -0.38875 -0.38248 -0.37784 -0.37414 -0.37049 -0.36035 -0.35616 -0.35069 -0.34836 -0.34503 -0.32981 -0.32577 -0.31639 -0.31196 -0.30232 -0.29967 -0.29322 -0.28884 -0.28665 -0.28000 -0.27287 -0.27016 -0.26535 -0.25906 -0.25538 -0.21519 -0.20835 -0.16014 -0.13675</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="181">-0.02819 -0.02716 0.07157 0.07641 0.09072 0.09364 0.09925 0.10282 0.10558 0.11178 0.11585 0.11991 0.12302 0.12815 0.13171 0.13297 0.13716 0.14226 0.14464 0.15001 0.15171 0.15774 0.16185 0.16753 0.17106 0.17329 0.17734 0.18102 0.18528 0.18653 0.18870 0.19155 0.19688 0.20187 0.20863 0.20904 0.21615 0.21936 0.22270 0.22596 0.23372 0.23471 0.24140 0.24799 0.24906 0.25615 0.25886 0.26741 0.27359 0.27936 0.28592 0.28847 0.29483 0.30387 0.31079 0.31651 0.32062 0.33088 0.33781 0.34289 0.34822 0.35301 0.35702 0.36468 0.36584 0.37495 0.37824 0.38256 0.38785 0.39664 0.39987 0.40272 0.41176 0.41495 0.41870 0.42121 0.42365 0.42857 0.43885 0.44836 0.45675 0.46101 0.46653 0.47771 0.47958 0.48382 0.49802 0.51116 0.51449 0.52351 0.53406 0.54647 0.54884 0.56010 0.57909 0.58234 0.60338 0.61293 0.62268 0.63491 0.64293 0.66451 0.68140 0.69670 0.73290 0.73937 0.75639 0.78593 0.81407 0.83254 0.84491 0.87006 0.89606 0.90230 0.91433 0.92198 0.93417 0.94145 0.96105 0.96262 0.96909 0.98463 0.99076 1.00675 1.02136 1.03041 1.04827 1.05626 1.05984 1.06903 1.07088 1.07629 1.08988 1.09393 1.09917 1.11194 1.12082 1.13912 1.15343 1.16318 1.17437 1.18015 1.19106 1.19914 1.21299 1.22340 1.23764 1.25382 1.28026 1.29923 1.32289 1.34856 1.38497 1.39391 1.41639 1.43119 1.46183 1.51523 1.53610 1.59865 1.63724 22.34248 22.48484 22.53023 22.55030 22.56993 22.57752 22.59304 22.61639 22.64548 22.65731 22.66339 22.66932 22.68183 22.69054 22.69530 22.70661 22.71296 22.79879 31.56761 31.57617</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.054603 -0.073192 -0.119930 -0.122547 -0.478262 -0.393536 -0.389251 -0.388443 -0.399007 -0.336818 -0.482320 -0.412645 0.443819 -0.327910 -0.370262 -0.455165 -0.692698 -0.223924 -0.223594 -0.255636 0.196371 0.195329 0.210076 0.211102 0.171870 0.212403 0.210358 0.168177 0.226995 0.175124 0.170975 0.210857 0.174782 0.200273 0.218308 0.186568 0.205380 0.192972 0.186204 0.229522 0.282544 0.231302 0.209294 0.205022 0.208242 0.219999 0.221650 0.224226</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">N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.054603 -0.073192 0.076442 0.072782 -0.057083 -0.009264 -0.010717 0.013676 -0.017175 0.038237 -0.077444 -0.014294 0.443819 0.087816 -0.087718 -0.223862 -0.070140 -0.003925 -0.001944 -0.031410</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.43982322e-01 -3.94745973e-01 1.43898295e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.28596623e+02 7.12141772e+00 2.17852768e+02 1.34628494e+01 8.44407100e-01 1.49893720e+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">-11.2500 -0.0006 -0.0006 -0.0006 4.5930 5.9895 21.2982 32.5206 39.0869</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">20.9708 32.3795 38.9589 57.0634 60.4915 70.6874 122.1729 139.8346 155.4904 201.8562 207.4469 236.5238 253.6845 267.0143 284.7315 297.4207 306.1538 320.0445 357.3009 375.3567 402.8715 404.6353 408.2271 460.3142 485.1359 535.5254 560.9533 598.7200 616.8942 659.1586 698.8122 708.6121 741.1787 748.8312 782.5567 793.2446 818.0210 823.3226 830.5961 861.9928 866.2299 904.0195 915.6538 923.9701 928.6089 948.1114 970.6624 973.0935 975.2418 983.4891 989.6502 993.3737 1001.5599 1009.9975 1021.2544 1029.1319 1050.3970 1073.1372 1080.0300 1088.7899 1098.2276 1117.1056 1125.8632 1131.3966 1137.7863 1151.4974 1153.8210 1169.1796 1181.6101 1192.7597 1204.0561 1210.1700 1218.3618 1245.3699 1256.4924 1260.8921 1265.9881 1280.6891 1290.1683 1300.9717 1306.5220 1312.4978 1329.5024 1330.3438 1335.6318 1343.1358 1349.1063 1359.1356 1360.5498 1367.7094 1379.7316 1381.8934 1387.9752 1394.2590 1402.0916 1440.3132 1456.4597 1457.2498 1466.6749 1467.8911 1469.1006 1473.4601 1475.7583 1476.6493 1478.4280 1482.6170 1486.3075 1490.3070 1594.3465 1614.6335 2776.6515 2783.8575 2785.5707 2794.8391 2803.6718 2820.5831 2966.1429 2970.1865 2970.6445 2979.0377 2979.8093 2988.5695 2990.0372 2991.4346 2996.0206 3002.2986 3008.5538 3018.5913 3020.8770 3034.4723 3045.2488 3063.7082 3073.3996 3108.8046 3118.8830 3133.0692 3145.6218 3157.8706</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">3.7653 3.7176 3.8313 3.7275 3.5424 1.7097 3.4000 2.7517 2.4610 1.8952 3.5902 1.4283 3.1789 3.1342 2.5559 2.9079 2.4455 2.4841 1.9457 2.0210 2.3447 2.8870 2.8389 3.0653 3.0127 2.8820 2.8669 4.3883 6.3555 4.7218 3.5885 2.1353 1.3361 1.4605 3.0509 3.4054 2.7672 1.9508 2.7236 1.2504 1.5963 1.4607 1.5217 2.0006 1.5111 1.4011 1.9779 1.9203 1.9607 1.3809 5.3868 3.3000 1.4280 2.1922 1.9669 1.9779 2.6475 1.7021 1.4395 1.7835 1.4792 2.1777 1.8932 2.2292 1.6788 1.9809 2.2036 1.0569 1.1173 1.1907 1.4215 2.3184 1.1811 1.2656 1.2658 1.3572 1.5649 1.6353 1.2032 1.6488 1.3655 1.5179 1.5837 1.3418 1.6627 1.4913 1.5947 1.3362 1.4987 1.5404 1.4513 2.8315 1.2192 1.7343 1.4556 2.0636 1.1154 1.0853 1.0806 1.0799 1.1001 1.0839 1.0436 1.0759 1.1501 1.9489 1.0896 1.1014 6.2015 6.0412 1.0717 1.0717 1.0723 1.0715 1.0703 1.0704 1.0393 1.0619 1.0571 1.0674 1.0849 1.0872 1.0847 1.0856 1.0843 1.0844 1.0867 1.0893 1.0904 1.1032 1.0974 1.0989 1.0996 1.0867 1.0864 1.0920 1.0946 1.1012</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0010 0.0023 0.0034 0.0072 0.0076 0.0050 0.0299 0.0317 0.0351 0.0455 0.0910 0.0471 0.1205 0.1317 0.1221 0.1516 0.1351 0.1499 0.1463 0.1678 0.2242 0.2785 0.2787 0.3827 0.4178 0.4870 0.5315 0.9268 1.4250 1.2087 1.0325 0.6317 0.4325 0.4825 1.1008 1.2625 1.0910 0.7791 1.1071 0.5474 0.7057 0.7033 0.7517 1.0063 0.7677 0.7420 1.0980 1.0714 1.0987 0.7870 3.1085 1.9186 0.8440 1.3176 1.2086 1.2342 1.7211 1.1549 0.9893 1.2457 1.0512 1.6011 1.4139 1.6812 1.2805 1.5475 1.7284 0.8513 0.9191 0.9981 1.2142 2.0004 1.0330 1.1565 1.1774 1.2713 1.4777 1.5803 1.1800 1.6442 1.3733 1.5406 1.6493 1.3992 1.7476 1.5850 1.7101 1.4543 1.6345 1.6977 1.6278 3.1857 1.3838 1.9864 1.6859 2.5222 1.3940 1.3579 1.3695 1.3709 1.3989 1.3865 1.3391 1.3823 1.4811 2.5240 1.4182 1.4413 9.2877 9.2794 4.8683 4.8933 4.9025 4.9313 4.9569 5.0175 5.3871 5.5197 5.4965 5.5811 5.6758 5.7209 5.7138 5.7236 5.7342 5.7592 5.7955 5.8481 5.8628 5.9849 5.9962 6.0770 6.1198 6.1879 6.2266 6.3157 6.3816 6.4699</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.1832 0.1314 0.0124 0.5364 0.0174 0.0949 0.9832 1.2922 0.4818 0.1742 0.9393 0.1940 1.8030 1.5765 1.1353 3.4285 4.5689 2.6009 0.8739 0.4021 0.5147 0.2437 0.2515 8.4977 1.1726 0.9829 2.4192 3.0912 0.2473 1.0333 18.6125 24.3210 32.2273 36.0762 8.1614 7.9366 4.4095 1.2651 0.7556 0.3291 2.7124 6.0778 0.2088 10.0930 1.1377 0.8567 1.8037 7.2658 0.3266 0.4903 0.4850 27.7251 1.3081 3.4293 5.0358 13.1250 2.6011 18.9007 13.9481 5.0339 1.8813 5.4164 7.9150 52.5984 1.7297 26.1729 17.6621 0.3912 0.9435 1.7771 2.9323 8.2745 3.6217 5.1184 16.4341 7.4317 25.6224 11.4439 3.2207 12.2751 2.8738 11.1784 3.5105 2.5001 3.7736 16.9561 4.7593 0.9077 2.2283 4.6274 1.7138 3.2720 13.3903 0.3066 2.2402 17.6078 6.8914 17.5974 1.5811 5.1582 2.8139 9.0000 15.3919 3.0456 15.3215 18.2524 6.8650 8.7720 0.5959 6.5429 43.4171 100.5733 12.6830 117.3759 352.5049 189.7781 31.1506 26.8076 35.1230 36.7664 21.7888 11.4418 30.2486 0.4579 143.3393 112.4007 2.7144 14.5982 72.4708 47.9457 0.7468 57.7901 106.3567 9.5915 2.1308 31.0455 19.4875 31.3186</array>
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               <property>
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                        id="a5"
                        x3="-2.984921"
                        y3="-1.795916"
                        z3="0.82601"/>
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                        id="a6"
                        x3="-2.079612"
                        y3="0.519842"
                        z3="1.223361"/>
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                        x3="-2.955499"
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                        z3="-1.0264"/>
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                        y3="-1.563138"
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                        x3="-1.407478"
                        y3="-2.199164"
                        z3="-1.091004"/>
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                        id="a10"
                        x3="-2.524398"
                        y3="2.237103"
                        z3="-0.495683"/>
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                        x3="1.015841"
                        y3="-2.247531"
                        z3="-0.684266"/>
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                        id="a12"
                        x3="-1.618552"
                        y3="3.31939"
                        z3="0.12944"/>
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                        id="a13"
                        x3="2.217626"
                        y3="-1.37897"
                        z3="-0.318934"/>
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                        x3="-0.143524"
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                        z3="-0.319667"/>
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                        x3="2.145854"
                        y3="0.027634"
                        z3="-0.476185"/>
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                        x3="3.428212"
                        y3="-1.95863"
                        z3="0.1319"/>
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                        x3="0.715062"
                        y3="4.386007"
                        z3="0.268027"/>
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                        x3="3.265315"
                        y3="0.839458"
                        z3="-0.191813"/>
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                        x3="4.553745"
                        y3="-1.148629"
                        z3="0.412431"/>
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                        id="a20"
                        x3="4.475929"
                        y3="0.253944"
                        z3="0.250887"/>
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                        x3="-1.963043"
                        y3="-1.097336"
                        z3="2.63091"/>
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                        x3="-3.547288"
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                        x3="-1.263698"
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                        z3="1.688859"/>
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                        z3="-2.096347"/>
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                        z3="-0.884198"/>
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                        y3="-0.949511"
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                        z3="-1.596754"/>
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                        id="a35"
                        x3="1.009937"
                        y3="-2.401183"
                        z3="-1.783171"/>
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                        id="a36"
                        x3="1.145562"
                        y3="-3.264662"
                        z3="-0.226019"/>
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                        id="a37"
                        x3="-1.670642"
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                        z3="1.235891"/>
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                        id="a38"
                        x3="-2.039149"
                        y3="4.306804"
                        z3="-0.152898"/>
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                        id="a39"
                        x3="-0.101382"
                        y3="3.276553"
                        z3="-1.427744"/>
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                        id="a40"
                        x3="0.271253"
                        y3="2.265488"
                        z3="-0.023121"/>
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                        id="a41"
                        x3="1.193023"
                        y3="0.456901"
                        z3="-0.806402"/>
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                        id="a42"
                        x3="3.491063"
                        y3="-3.046233"
                        z3="0.267092"/>
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                        id="a43"
                        x3="1.766144"
                        y3="4.316895"
                        z3="-0.069811"/>
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                        id="a44"
                        x3="0.327874"
                        y3="5.377035"
                        z3="-0.03751"/>
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                        id="a45"
                        x3="0.71554"
                        y3="4.353868"
                        z3="1.37437"/>
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                        id="a46"
                        x3="3.194947"
                        y3="1.92723"
                        z3="-0.31323"/>
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                        id="a47"
                        x3="5.485197"
                        y3="-1.609412"
                        z3="0.761603"/>
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                        id="a48"
                        x3="5.345831"
                        y3="0.883211"
                        z3="0.471845"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.2059999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H28N2/c1-2-3-9-19-12-17-10-18(13-19)15-20(14-17)11-16-7-5-4-6-8-16/h4-8,17-18H,2-3,9-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,12,20,18,19,15,16,10,5,11,6,7,8,9,13,3,4,1,2/E:(5,6)(7,8)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,16.3/rA:48NNCCCCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s3;s1s4;s2s3;s2s4;s1;s2;s10;s11;s12;s13;s13;s14;s15;s16;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
