<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210958</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.60674"
                        y3="0.75916"
                        z3="1.32528"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.95146"
                        y3="-0.84379"
                        z3="-0.06036"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.13767"
                        y3="-0.26495"
                        z3="-0.43748"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.38729"
                        y3="0.5083"
                        z3="0.26071"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.17231"
                        y3="-1.45426"
                        z3="-1.18781"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9141"
                        y3="0.35992"
                        z3="0.68648"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.69687"
                        y3="-1.61459"
                        z3="-0.76499"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.40889"
                        y3="-0.75727"
                        z3="-0.40782"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.29343"
                        y3="-0.1878"
                        z3="-0.25717"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.22665"
                        y3="-0.59149"
                        z3="0.88572"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.79701"
                        y3="1.20569"
                        z3="-0.28421"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.08882"
                        y3="-1.27885"
                        z3="-0.17107"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.90183"
                        y3="1.6240"
                        z3="0.4778"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.54265"
                        y3="-1.27827"
                        z3="-0.06025"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-7.72476"
                        y3="-0.61278"
                        z3="0.59904"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.16708"
                        y3="2.1777"
                        z3="-1.08611"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.25388"
                        y3="-0.2974"
                        z3="0.65686"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.34138"
                        y3="2.95565"
                        z3="0.50479"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.29585"
                        y3="-2.32728"
                        z3="-0.62184"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.59718"
                        y3="3.50483"
                        z3="-1.08087"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.67303"
                        y3="3.89827"
                        z3="-0.27408"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.64185"
                        y3="-0.33772"
                        z3="0.83194"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.6815"
                        y3="-2.38434"
                        z3="-0.46063"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.35437"
                        y3="-1.39878"
                        z3="0.27196"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.96911"
                        y3="0.93607"
                        z3="1.10629"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.46468"
                        y3="1.22243"
                        z3="-0.5878"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.23067"
                        y3="-0.8616"
                        z3="-2.12657"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.59611"
                        y3="-2.45922"
                        z3="-1.40077"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.48915"
                        y3="1.3599"
                        z3="0.91853"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.84831"
                        y3="-0.25017"
                        z3="1.61552"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.62971"
                        y3="-2.32203"
                        z3="0.09189"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.11914"
                        y3="-2.04528"
                        z3="-1.61126"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.64078"
                        y3="0.06319"
                        z3="-1.11915"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.71034"
                        y3="-1.70344"
                        z3="-0.90854"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.95846"
                        y3="-1.40118"
                        z3="1.59516"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.95052"
                        y3="0.35199"
                        z3="1.39546"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.65728"
                        y3="-2.28277"
                        z3="-0.15673"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.0214"
                        y3="0.19303"
                        z3="-0.08163"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.03792"
                        y3="-1.56008"
                        z3="0.1451"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.30291"
                        y3="-0.48945"
                        z3="1.52246"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.6748"
                        y3="1.87932"
                        z3="-1.71769"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.19084"
                        y3="3.22603"
                        z3="1.1290"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.78606"
                        y3="-3.1041"
                        z3="-1.19059"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.09427"
                        y3="4.23887"
                        z3="-1.70751"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.99503"
                        y3="4.93914"
                        z3="-0.26337"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.13625"
                        y3="0.44451"
                        z3="1.40416"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.2430"
                        y3="-3.20402"
                        z3="-0.90562"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.43354"
                        y3="-1.45657"
                        z3="0.40249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C21H24N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</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/C21H24N2O/c1-2-11-22-12-14-23(15-13-22)19-16-17-7-3-5-9-20(17)24-21-10-6-4-8-18(19)21/h3-10,16H,2,11-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,23,20,24,21,19,16,22,18,8,4,5,6,7,12,14,11,9,17,13,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48ONNCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s1s11;s12;s10;s11;s1s14;s13;s14;s16;s18s20;s17;s19;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/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-15462.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=000210958.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000210958</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">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">13 17 4 5 8 6 7 9 6 25 26 7 27 28 29 30 31 32 10 33 34 11 12 15 35 36 13 16 14 37 18 17 19 38 39 40 20 41 22 21 42 23 43 21 44 45 24 46 24 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4011 1.4078 1.4998 1.5003 1.5008 1.5022 1.4972 1.4445 1.5406 1.112 1.1117 1.5432 1.1117 1.1113 1.111 1.1134 1.1132 1.1115 1.5393 1.1104 1.1121 1.4819 1.3529 1.5254 1.1094 1.1073 1.4058 1.4088 1.458 1.0928 1.4026 1.4079 1.4082 1.0957 1.0961 1.0964 1.3951 1.0939 1.3995 1.3935 1.0883 1.3962 1.0894 1.4011 1.0883 1.0896 1.3954 1.088 1.4003 1.0887 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">13 4 4 5 6 6 7 2 2 2 6 6 25 2 2 2 7 7 27 3 3 3 4 4 29 3 3 3 5 5 31 2 2 2 10 10 33 3 3 11 8 8 8 15 15 35 9 9 13 9 9 14 1 1 11 12 12 17 10 10 10 38 38 39 11 11 20 1 1 14 13 13 21 14 14 23 16 16 21 18 18 20 17 17 24 19 19 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 2 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">17 5 8 8 7 9 9 6 25 26 25 26 26 7 27 28 27 28 28 4 29 30 29 30 30 5 31 32 31 32 32 10 33 34 33 34 34 11 12 12 15 35 36 35 36 36 13 16 16 14 37 37 11 18 18 17 19 19 38 39 40 39 40 40 20 41 41 14 22 22 21 42 42 23 43 43 21 44 44 20 45 45 24 46 46 24 47 47 23 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">114.0373 109.4109 111.2771 110.7202 110.2185 113.3571 116.4554 109.3914 108.2263 112.9243 109.0996 109.8375 107.2686 109.4452 112.9785 108.2968 109.6908 108.8555 107.4729 109.1183 109.4492 111.4596 109.6805 109.8696 107.2358 108.868 112.4559 108.7667 109.5487 109.1837 107.9665 109.1211 113.1866 108.5677 110.3536 109.0252 106.4748 112.6195 123.1837 124.034 111.2419 109.2895 110.2505 110.3276 110.0775 105.4965 122.4775 120.4794 117.0423 126.2073 120.6304 113.1486 122.6564 114.6282 122.6317 122.8677 120.1786 116.8658 111.8607 111.7448 110.9778 107.5143 107.3195 107.1782 121.0886 118.9837 119.9273 122.1736 114.7152 122.9996 118.7617 119.4422 121.7961 121.0122 119.2804 119.7074 120.3981 119.8013 119.8006 120.0111 119.9307 120.0546 118.5621 119.7179 121.7169 120.5676 119.7002 119.7319 119.9855 119.8987 120.1154</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="134">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">17 17 13 13 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 3 3 12 12 3 3 11 11 8 8 8 35 35 35 36 36 36 9 9 16 16 9 9 13 13 9 9 37 37 1 1 11 11 12 12 19 19 12 12 17 17 11 11 41 41 1 1 14 14 13 13 42 42 14 14 43 43 16 16 44 44 17 17 46 46 19 19 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">13 13 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">11 18 14 22 6 25 26 6 25 26 7 27 28 7 27 28 10 33 34 10 33 34 4 29 30 4 29 30 5 31 32 5 31 32 11 12 11 12 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 15 35 36 15 35 36 15 35 36 13 16 13 16 14 37 14 37 38 39 40 38 39 40 38 39 40 1 18 1 18 20 41 20 41 17 19 17 19 21 42 21 42 1 22 1 22 23 43 23 43 21 44 21 44 24 46 24 46 20 45 20 45 24 47 24 47 18 45 18 45 23 48 23 48 22 48 22 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">63.8216 -119.4264 -63.1529 120.5829 -60.4738 -179.2323 62.1741 176.8569 58.0984 -60.4952 60.6977 -61.838 179.2341 -176.3018 61.1625 -57.7654 -77.1359 46.1603 164.1512 160.9517 -75.7521 42.2387 -59.9503 -179.9774 61.5686 167.5038 47.4767 -70.9773 59.9872 -61.6051 178.8606 -169.0796 69.3281 -50.2062 -65.2838 119.1887 165.2683 -10.2592 59.7129 179.5974 -62.7657 177.9278 -62.1877 55.4492 -64.757 55.1275 172.7644 -60.0938 63.2527 -178.7057 64.3819 -172.2716 -54.23 -178.2824 -54.9359 63.1057 -175.3577 -53.2898 62.2312 59.6767 -178.2554 -62.7343 -56.9307 65.1372 -179.3418 147.3494 -32.317 -37.1675 143.1661 176.5482 -4.8982 1.5313 -179.9151 -59.895 60.7104 -179.7207 178.641 -60.7536 58.8153 62.616 -176.7786 -57.2097 -0.332 -176.8259 179.3452 2.8514 177.4295 -2.3473 -2.2546 177.9687 35.3158 -148.2023 -143.3306 33.1512 -178.0077 2.0197 -1.2547 178.7727 0.1322 176.0854 -176.4586 -0.5055 -176.3108 3.7207 0.377 -179.5915 0.1205 -179.9038 179.8952 -0.1291 176.1564 -3.2169 -0.0732 -179.4464 -1.0115 179.6678 178.9605 -0.3603 0.3217 -179.8824 -179.7099 0.0859 1.5697 -179.1104 -178.406 0.9139 0.7905 -179.442 -179.8494 -0.0818 -0.9228 179.3102 179.2814 -0.4856</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">286</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= 18528 NPrTT= 94104 LenC2= 15505 LenP2D= 48241.</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= 288 RedAO= T EigKep= 5.01D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 9 out of a maximum of 286</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">0.00134 0.00371 0.00423 0.00497 0.00687 0.00719 0.00979 0.01324 0.01563 0.01783 0.01814 0.01860 0.01955 0.01970 0.01987 0.02052 0.02057 0.02074 0.02079 0.02100 0.02106 0.02116 0.02118 0.02120 0.02128 0.02130 0.02139 0.02286 0.02330 0.02484 0.03107 0.03598 0.03993 0.04094 0.04213 0.04413 0.04724 0.04798 0.05303 0.05379 0.05531 0.05535 0.05573 0.05986 0.06049 0.07789 0.08228 0.08693 0.08882 0.08962 0.08981 0.09110 0.09387 0.09668 0.12088 0.12691 0.12916 0.14722 0.15441 0.15818 0.15993 0.15996 0.15999 0.16000 0.16000 0.16001 0.16002 0.16013 0.16039 0.16076 0.16565 0.18205 0.19412 0.20536 0.20831 0.21384 0.21990 0.21997 0.22095 0.22613 0.22743 0.23634 0.23723 0.24419 0.24607 0.24952 0.27068 0.27356 0.28235 0.28778 0.29139 0.30378 0.30744 0.31682 0.32038 0.32234 0.32296 0.32364 0.32387 0.32423 0.32463 0.32509 0.32571 0.32579 0.32667 0.32805 0.33373 0.34055 0.34132 0.34207 0.34345 0.34547 0.34821 0.34870 0.34930 0.34975 0.34996 0.35018 0.35048 0.35334 0.35500 0.36343 0.38909 0.39151 0.41071 0.41399 0.41552 0.42417 0.43613 0.44357 0.44938 0.45120 0.45638 0.45901 0.46288 0.46482 0.48924 0.53019</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.81992120D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00069024 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000056 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="276">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000041 0.000006 0.004710 0.000690</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">-3.698147e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">13 17 4 5 8 6 7 9 6 25 26 7 27 28 29 30 31 32 10 33 34 11 12 15 35 36 13 16 14 37 18 17 19 38 39 40 20 41 22 21 42 23 43 21 44 45 24 46 24 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4261 1.4313 1.4832 1.4825 1.4852 1.4893 1.4762 1.4235 1.5356 1.1037 1.1221 1.5393 1.1212 1.1061 1.1016 1.1133 1.1151 1.1047 1.5429 1.1227 1.1081 1.4938 1.3835 1.5443 1.1065 1.1073 1.4209 1.4248 1.466 1.096 1.4098 1.4249 1.4267 1.1066 1.1064 1.1049 1.4091 1.0953 1.407 1.4112 1.0942 1.4094 1.0969 1.4148 1.0953 1.0954 1.4133 1.0944 1.4152 1.0954 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">13 4 4 5 6 6 7 2 2 2 6 6 25 2 2 2 7 7 27 3 3 3 4 4 29 3 3 3 5 5 31 2 2 2 10 10 33 3 3 11 8 8 8 15 15 35 9 9 13 9 9 14 1 1 11 12 12 17 10 10 10 38 38 39 11 11 20 1 1 14 13 13 21 14 14 23 16 16 21 18 18 20 17 17 24 19 19 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 2 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">17 5 8 8 7 9 9 6 25 26 25 26 26 7 27 28 27 28 28 4 29 30 29 30 30 5 31 32 31 32 32 10 33 34 33 34 34 11 12 12 15 35 36 35 36 36 13 16 16 14 37 37 11 18 18 17 19 19 38 39 40 39 40 40 20 41 41 14 22 22 21 42 42 23 43 43 21 44 44 20 45 45 24 46 46 24 47 47 23 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">116.1117 109.6561 113.4056 111.9017 111.6481 117.8608 119.4323 110.4939 109.3171 111.2773 108.6132 109.1161 107.9492 111.2961 111.5887 108.6886 108.5319 108.7722 107.8665 110.9088 109.3311 109.6806 109.9938 108.8617 108.0126 110.2258 111.465 108.8415 109.0029 108.9106 108.3398 113.6749 111.4594 107.2213 109.2396 108.2961 106.6442 114.7063 121.3516 123.532 111.7575 108.3776 110.4221 110.3325 108.9941 106.8388 123.253 119.8179 116.9183 128.2902 117.6147 114.0692 121.9322 116.1357 121.8451 123.4544 119.884 116.4683 111.2328 111.145 111.141 107.6979 107.7337 107.7199 121.8226 117.6156 120.5585 120.8918 116.5225 122.3276 120.0376 118.2753 121.6856 121.949 118.3107 119.7403 119.9132 119.8537 120.2329 119.4267 119.9881 120.5835 119.8082 118.6012 121.5736 119.9819 119.884 120.1333 119.4602 119.9989 120.5376</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">17 17 13 13 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 33 33 33 34 34 34 3 3 12 12 3 3 11 11 8 8 8 35 35 35 36 36 36 9 9 16 16 9 9 13 13 9 9 37 37 1 1 11 11 12 12 19 19 12 12 17 17 11 11 41 41 1 1 14 14 13 13 42 42 14 14 43 43 16 16 44 44 17 17 46 46 19 19 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">13 13 17 17 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">11 18 14 22 6 25 26 6 25 26 7 27 28 7 27 28 10 33 34 10 33 34 4 29 30 4 29 30 5 31 32 5 31 32 11 12 11 12 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 15 35 36 15 35 36 15 35 36 13 16 13 16 14 37 14 37 38 39 40 38 39 40 38 39 40 1 18 1 18 20 41 20 41 17 19 17 19 21 42 21 42 1 22 1 22 23 43 23 43 21 44 21 44 24 46 24 46 20 45 20 45 24 47 24 47 18 45 18 45 23 48 23 48 22 48 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">65.0107 -118.3247 -62.907 122.7956 -58.1988 -177.6766 63.183 175.9119 56.4341 -62.7063 58.586 -62.8206 178.3528 -174.6707 63.9226 -54.9039 -68.9884 54.9948 171.3573 166.3264 -69.6903 46.6721 -55.4407 -176.9012 64.8368 160.6776 39.2171 -79.0449 54.965 -66.2163 174.3496 -161.7871 77.0316 -42.4024 -58.0526 129.0494 160.9287 -11.9692 56.7783 177.8489 -63.9849 176.6804 -62.2491 55.9172 -65.875 55.1956 173.3619 -56.9277 65.7112 -176.2704 66.2456 -171.1155 -53.097 -176.6449 -54.006 64.0124 -174.488 -52.6972 64.0091 60.3344 -177.8748 -61.1686 -55.446 66.3448 -176.9489 152.6826 -28.5575 -34.5943 144.1656 175.2593 -2.7659 3.0032 -175.022 -59.4832 60.5138 -179.5229 179.8589 -60.1441 59.8193 62.8411 -177.1619 -57.1986 -2.7591 -179.2339 178.4476 1.9727 179.4443 -1.2178 -1.7187 177.6191 31.4097 -153.825 -150.5068 24.2586 -177.3243 2.2386 -0.6566 178.9064 1.7455 175.7059 -173.1849 0.7755 -175.9042 4.146 -0.7821 179.2681 0.1498 179.9783 -179.1689 0.6596 173.8272 -4.6981 -0.3814 -178.9067 -0.9923 179.4886 179.4601 -0.0591 0.3986 -179.9318 -179.6523 0.0173 1.238 -179.2458 -178.5899 0.9264 -0.0444 -179.3887 178.4358 -0.9084 0.035 179.3757 -179.6338</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.606744"
                                 y3="0.759163"
                                 z3="1.325284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.951455"
                                 y3="-0.843789"
                                 z3="-0.060357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.13767"
                                 y3="-0.264951"
                                 z3="-0.437483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.387293"
                                 y3="0.508296"
                                 z3="0.260707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.172306"
                                 y3="-1.454263"
                                 z3="-1.187807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.914104"
                                 y3="0.359919"
                                 z3="0.68648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.696868"
                                 y3="-1.614591"
                                 z3="-0.764986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.408886"
                                 y3="-0.757273"
                                 z3="-0.407815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.293432"
                                 y3="-0.187802"
                                 z3="-0.257165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.226645"
                                 y3="-0.591485"
                                 z3="0.885718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.797013"
                                 y3="1.205687"
                                 z3="-0.284212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.088822"
                                 y3="-1.278854"
                                 z3="-0.171069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.901825"
                                 y3="1.623997"
                                 z3="0.477797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.542652"
                                 y3="-1.278268"
                                 z3="-0.060249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.724756"
                                 y3="-0.612782"
                                 z3="0.59904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.16708"
                                 y3="2.1777"
                                 z3="-1.086114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.253884"
                                 y3="-0.297395"
                                 z3="0.656859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.341378"
                                 y3="2.955649"
                                 z3="0.504786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.295854"
                                 y3="-2.327284"
                                 z3="-0.621844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.597178"
                                 y3="3.504834"
                                 z3="-1.080871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.67303"
                                 y3="3.898268"
                                 z3="-0.274083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.641847"
                                 y3="-0.33772"
                                 z3="0.831936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.681501"
                                 y3="-2.384344"
                                 z3="-0.460627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.354371"
                                 y3="-1.39878"
                                 z3="0.271961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.969111"
                                 y3="0.936072"
                                 z3="1.106293">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.464679"
                                 y3="1.222426"
                                 z3="-0.587804">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.230668"
                                 y3="-0.8616"
                                 z3="-2.126572">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.596106"
                                 y3="-2.459217"
                                 z3="-1.400774">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.489154"
                                 y3="1.359899"
                                 z3="0.918529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.848307"
                                 y3="-0.250168"
                                 z3="1.615515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.629712"
                                 y3="-2.322031"
                                 z3="0.091886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.119139"
                                 y3="-2.045279"
                                 z3="-1.611264">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.640782"
                                 y3="0.063188"
                                 z3="-1.119153">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.710337"
                                 y3="-1.703437"
                                 z3="-0.908538">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.958461"
                                 y3="-1.401176"
                                 z3="1.595159">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.950523"
                                 y3="0.351987"
                                 z3="1.395462">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.657278"
                                 y3="-2.282767"
                                 z3="-0.156731">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.021403"
                                 y3="0.193032"
                                 z3="-0.081632">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.037918"
                                 y3="-1.560075"
                                 z3="0.145095">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.302907"
                                 y3="-0.489453"
                                 z3="1.522461">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.674796"
                                 y3="1.87932"
                                 z3="-1.717693">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.190836"
                                 y3="3.226034"
                                 z3="1.129001">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.786064"
                                 y3="-3.104103"
                                 z3="-1.190585">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.094273"
                                 y3="4.238867"
                                 z3="-1.707506">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.995033"
                                 y3="4.939136"
                                 z3="-0.263366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.136249"
                                 y3="0.444506"
                                 z3="1.404161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.243002"
                                 y3="-3.204024"
                                 z3="-0.90562">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.433543"
                                 y3="-1.456572"
                                 z3="0.40249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O/c1-2-11-22-12-14-23(15-13-22)19-16-17-7-3-5-9-20(17)24-21-10-6-4-8-18(19)21/h3-10,16H,2,11-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,23,20,24,21,19,16,22,18,8,4,5,6,7,12,14,11,9,17,13,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48ONNCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s1s11;s12;s10;s11;s1s14;s13;s14;s16;s18s20;s17;s19;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4547672 0.1182140 0.1001280</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="-2.390512"
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                                 x3="-1.539352"
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                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O/c1-2-11-22-12-14-23(15-13-22)19-16-17-7-3-5-9-20(17)24-21-10-6-4-8-18(19)21/h3-10,16H,2,11-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,23,20,24,21,19,16,22,18,8,4,5,6,7,12,14,11,9,17,13,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48ONNCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s1s11;s12;s10;s11;s1s14;s13;s14;s16;s18s20;s17;s19;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 7.075133 0.000000 4.315623 2.904639 0.000000 6.281137 1.483156 2.491654 0.000000 6.750060 1.482525 2.473875 2.424227 0.000000 4.800044 2.480426 1.489292 1.535584 2.872161 0.000000 5.407732 2.495002 1.476248 2.893725 1.539319 2.453452 0.000000 8.512357 1.485203 4.315189 2.481056 2.458935 3.828034 3.824732 0.000000 2.995103 4.318165 1.423463 3.788427 3.789192 2.495125 2.504152 5.738494 0.000000 9.250419 2.535049 5.324217 3.118829 3.837875 4.464123 5.008418 1.542854 6.709485 0.000000 2.489179 5.179551 2.456679 4.274713 4.842398 3.035264 3.805755 6.503658 1.493820 7.377965 0.000000 2.968138 5.133133 2.447336 4.900961 4.381614 3.626406 2.882062 6.568996 1.383468 7.592664 2.535494 0.000000 1.426063 6.476221 3.746921 5.517863 6.194399 4.173177 5.045572 7.829546 2.564788 8.603066 1.420883 3.116119 0.000000 2.484547 6.595786 3.845213 6.290238 5.819015 4.945678 4.325230 8.031026 2.564506 9.045085 3.119131 1.466015 3.081462 0.000000 10.757056 3.891527 6.742838 4.544667 4.992644 5.961301 6.321868 2.555671 8.150392 1.544255 8.802467 9.019420 10.061679 10.480904 0.000000 3.755805 5.092704 2.866501 4.015237 4.858501 3.197628 4.223085 6.211742 2.525506 7.089267 1.424792 3.737613 2.425276 4.416004 8.405228 0.000000 1.431278 7.416530 4.576605 6.861560 6.827272 5.415255 5.372639 8.870078 3.170707 9.765405 3.111052 2.546092 2.424638 1.424880 11.246576 4.426232 0.000000 2.406765 7.455017 4.891823 6.330527 7.275272 5.125937 6.269097 8.714865 3.858776 9.414994 2.473944 4.501435 1.409829 4.343741 10.830661 2.811036 3.458863 0.000000 3.751070 7.472460 4.904479 7.379204 6.513661 6.129429 5.041705 8.859623 3.785018 9.960650 4.460462 2.503812 4.431407 1.426741 11.341526 5.665275 2.424468 5.600108 0.000000 4.235775 6.284209 4.251620 5.068123 6.170575 4.365846 5.624139 7.287988 3.832540 8.048526 2.476484 4.953811 2.812178 5.377713 9.304099 1.409128 5.074485 2.440349 6.623310 0.000000 3.713255 7.374595 5.098944 6.140150 7.269864 5.206920 6.516547 8.478226 4.359379 9.166063 2.866013 5.269329 2.443578 5.355518 10.485922 2.444553 4.688146 1.411238 6.604121 1.414833 0.000000 2.413844 8.812481 5.974015 8.266676 8.180417 6.814921 6.709074 10.266485 4.566085 11.166429 4.401353 3.837012 3.491697 2.480729 12.649146 5.625273 1.406978 4.164111 2.814613 6.074077 5.457423 0.000000 4.234398 8.861249 6.231372 8.705510 7.919725 7.400272 6.445965 10.258836 5.015638 11.340393 5.446696 3.808583 5.103836 2.479914 12.735924 6.651772 2.808779 6.072640 1.409363 7.426415 7.181899 2.442888 0.000000 3.717795 9.464498 6.688850 9.102332 8.666392 7.700595 7.173576 10.902608 5.337237 11.896210 5.427261 4.335151 4.727704 2.871608 13.345201 6.639259 2.440096 5.465806 2.445920 7.190859 6.684492 1.413330 1.415198 0.000000 6.816367 2.121562 3.433448 1.103737 3.383539 2.158284 3.883846 2.705151 4.620003 2.748305 4.963594 5.749633 6.073623 7.099443 4.178463 4.671581 7.547317 6.773400 8.248949 5.545789 6.541558 8.938810 9.544276 9.856437 0.000000 6.491003 2.160223 2.789402 1.122056 2.726292 2.178427 3.325605 2.792119 3.992157 3.591968 4.222501 5.208125 5.525004 6.537545 4.810958 3.611140 7.071761 6.181706 7.628846 4.542927 5.768565 8.457886 8.933526 9.305878 1.800157 0.000000 6.960374 2.162871 2.766137 2.727341 1.121155 3.303556 2.173369 2.778591 3.985206 4.267697 4.816567 4.688429 6.225846 6.053104 5.264642 4.566177 7.028429 7.184952 6.741498 5.796410 7.008155 8.360757 8.120319 8.849026 3.742200 2.548263 0.000000 7.568880 2.114774 3.420408 3.380928 1.106116 3.866043 2.165375 2.655777 4.632984 4.019284 5.810329 4.981379 7.129733 6.376964 4.974068 5.909913 7.507380 8.270861 6.880478 7.238972 8.323445 8.814533 8.284204 9.162909 4.215248 3.736370 1.800395 0.000000 4.379222 3.433419 2.125486 2.174471 3.860660 1.101603 3.400702 4.644436 2.642629 5.143673 2.603305 3.921127 3.581400 5.047428 6.609731 2.605961 5.235241 4.322290 6.359930 3.554310 4.310550 6.593972 7.525420 7.630957 2.507087 2.477861 4.099203 4.902916 0.000000 4.901833 2.754475 2.138731 2.168589 3.300085 1.113291 2.749694 4.110838 2.929036 4.514970 3.650446 3.774464 4.570009 5.054538 6.057491 4.102684 5.513768 5.606093 6.197757 5.232313 5.889408 6.878586 7.443103 7.742720 2.453866 3.094132 4.006378 4.102858 1.792042 0.000000 5.541652 2.789150 2.151206 3.350458 2.175073 2.785228 1.115149 4.122607 2.951705 5.100286 4.361742 3.027054 5.434222 4.414461 6.446366 5.002682 5.475119 6.736652 5.052291 6.391837 7.150029 6.770899 6.432057 7.186468 4.153394 4.051227 3.091683 2.451711 3.787289 2.615775 0.000000 5.484389 3.437205 2.110244 3.868589 2.166150 3.400850 1.104735 4.618664 2.670096 5.928489 3.983300 2.683199 5.173102 3.976118 7.143761 4.446967 5.184408 6.414379 4.452114 5.839842 6.702185 6.430661 5.852461 6.717650 4.910546 4.098721 2.442788 2.511426 4.218110 3.764694 1.799796 0.000000 8.772498 2.164802 4.586184 2.736505 2.825499 4.184616 4.254005 1.122715 5.979531 2.186885 6.569210 6.914618 7.934905 8.346165 2.802168 6.048151 9.149992 8.701481 9.194782 7.013431 8.297664 10.541739 10.582377 11.200423 3.024129 2.575542 2.682909 3.149337 4.847731 4.711694 4.790298 4.920911 0.000000 9.085020 2.099594 4.820552 3.404895 2.571702 4.579083 4.002150 1.108128 6.220329 2.163742 7.149744 6.867368 8.492351 8.322459 2.742145 6.958410 9.293197 9.468573 8.998556 8.113182 9.303426 10.663913 10.407665 11.174716 3.736311 3.733106 2.957620 2.283899 5.502295 4.770429 4.195909 4.644538 1.789171 0.000000 9.164088 2.722534 5.400569 3.428188 4.027311 4.509931 4.995381 2.163611 6.731644 1.106501 7.522492 7.490585 8.675242 8.925702 2.190096 7.434091 9.655637 9.574943 9.807233 8.461943 9.478692 11.035310 11.170708 11.737064 3.018815 4.168357 4.702977 4.098514 5.264448 4.289105 4.842316 5.964033 3.092901 2.517689 0.000000 8.955375 2.840535 5.285140 2.857845 4.257117 4.206828 5.278586 2.190627 6.606104 1.107330 7.071838 7.627323 8.230862 9.043170 2.173480 6.683918 9.617181 8.916047 10.079048 7.505016 8.587941 11.016944 11.426859 11.858839 2.169378 3.255384 4.594602 4.682868 4.675512 4.318254 5.441896 6.257472 2.534933 3.090238 1.777749 0.000000 3.968774 4.873885 2.643932 4.961139 4.000278 3.850677 2.480532 6.270248 2.126194 7.330194 3.504738 1.095954 4.193964 2.158901 8.709601 4.584772 3.430354 5.585396 2.675649 5.885457 6.310709 4.596709 4.060341 4.852608 5.837378 5.385320 4.459091 4.384899 4.408552 3.851584 2.381689 2.166196 6.722164 6.406791 7.146128 7.517410 0.000000 11.014182 4.233953 6.965425 4.735401 5.218445 6.242496 6.628689 2.819763 8.369615 2.201591 8.903675 9.318304 10.196984 10.769690 1.106585 8.340751 11.516992 10.875545 11.647856 9.148336 10.398023 12.922202 13.041496 13.636120 4.435634 4.740706 5.254919 5.279526 6.804030 6.520565 6.925105 7.380650 2.605869 3.093198 3.115665 2.547396 9.079682 0.000000 11.210971 4.182603 7.084195 5.122541 5.069070 6.473356 6.439041 2.826488 8.500018 2.200320 9.295685 9.238697 10.586912 10.703649 1.106370 8.984209 11.579171 11.449042 11.448009 9.977799 11.172606 12.968306 12.852106 13.562989 4.919951 5.435870 5.390907 4.806402 7.242296 6.518298 6.493032 7.171315 3.184074 2.554985 2.548358 3.102669 8.806907 1.786883 0.000000 11.360242 4.721499 7.516274 5.224644 5.939476 6.585609 7.180354 3.520251 8.894765 2.199162 9.495787 9.786204 10.691003 11.236575 1.104906 9.110593 11.933288 11.415610 12.144736 9.943909 11.071172 13.332578 13.525269 14.081041 4.659200 5.557169 6.273782 5.951654 7.156376 6.576352 7.219617 8.064438 3.811426 3.765339 2.545478 2.508741 9.499900 1.786109 1.785778 0.000000 4.642130 4.323553 2.515931 3.337670 4.050340 2.878954 3.696070 5.326102 2.695124 6.302224 2.162492 3.956308 3.411518 4.882406 7.544094 1.095270 5.165931 3.906040 6.032540 2.180508 3.441456 6.426262 7.147249 7.322229 4.106271 2.753796 3.616546 5.106449 2.550866 3.932960 4.613453 3.947346 5.067367 6.054007 6.744367 5.963854 4.600450 7.418969 8.092893 8.310667 0.000000 2.576253 8.436471 5.841106 7.317342 8.268788 6.052180 7.186584 9.725208 4.719167 10.376715 3.447096 5.166162 2.155589 4.752120 11.814218 3.904752 3.606452 1.094244 5.912724 3.445106 2.193447 3.970146 6.153904 5.316066 7.707541 7.227114 8.227990 9.241359 5.242301 6.414619 7.564324 7.309926 9.752652 10.475147 10.481925 9.859418 6.250237 11.892234 12.439097 12.363228 4.999568 0.000000 4.645022 7.185507 4.880732 7.303751 6.098130 6.197458 4.698985 8.503526 4.010685 9.673734 4.940741 2.695954 5.181321 2.173325 10.986515 6.049518 3.419065 6.414209 1.096945 7.135888 7.303077 3.911545 2.173345 3.438658 8.229390 7.570927 6.343133 6.309598 6.600613 6.263040 4.678740 3.966427 8.860064 8.515484 9.512498 9.908266 2.449914 11.304092 10.994827 11.831869 6.229656 6.837754 0.000000 5.330968 6.538974 4.885692 5.300056 6.491199 4.895899 6.182075 7.357914 4.698111 8.089470 3.462405 5.875029 3.907319 6.378228 9.224808 2.172958 6.142110 3.435943 7.580251 1.095254 2.182163 7.123796 8.404628 8.205678 5.715004 4.586313 5.978772 7.560494 4.105281 5.847238 7.032752 6.411812 6.930099 8.218981 8.628337 7.494449 6.742174 8.945705 9.944402 9.856677 2.511218 4.359624 8.026308 0.000000 4.582007 8.321095 6.161720 7.031298 8.273313 6.185094 7.583531 9.355092 5.454670 9.980728 3.961331 6.345491 3.435813 6.346234 11.254560 3.440854 5.568723 2.176417 7.553202 2.186023 1.095395 6.172257 8.020565 7.406635 7.349535 6.596775 7.962771 9.339288 5.233272 6.864670 8.229015 7.771809 9.111902 10.219627 10.335640 9.333049 7.395805 11.111524 11.992574 11.799427 4.353347 2.533560 8.293080 2.523689 0.000000 2.591442 9.480634 6.644096 8.802132 8.961192 7.328144 7.520652 10.932939 5.234734 11.752675 4.817178 4.700522 3.656910 3.455128 13.253604 5.957089 2.156765 3.997564 3.908390 6.182094 5.336393 1.094429 3.446731 2.194323 9.389432 8.972488 9.128073 9.662074 6.962218 7.384814 7.591768 7.331349 11.187582 11.407557 11.628971 11.514257 5.534426 13.514606 13.641226 13.888402 6.869958 3.523993 5.005241 7.222154 5.900045 0.000000 5.329134 9.583847 7.072025 9.547793 8.554122 8.299589 7.119265 10.942637 5.939602 12.070157 6.458965 4.676171 6.180037 3.465823 13.425046 7.623733 3.904143 7.133943 2.173613 8.420258 8.211378 3.438037 1.095397 2.181543 10.419958 9.778611 8.750456 8.806986 8.499678 8.326765 7.070272 6.428217 11.276403 11.000242 11.882807 12.229423 4.747683 13.740056 13.468075 14.241679 8.052464 7.202966 2.499300 9.367936 9.035710 4.360200 0.000000 4.588857 10.558712 7.778645 10.182907 9.756755 8.769819 8.264501 11.997785 6.417406 12.985155 6.427944 5.430005 5.619945 3.966805 14.437868 7.602888 3.432665 6.196901 3.441504 8.046688 7.424511 2.178272 2.185719 1.095221 10.922183 10.376492 9.928173 10.238796 8.662683 8.796476 8.261168 7.789319 12.291654 12.265222 12.814985 12.938056 5.924233 14.729820 14.654514 15.167602 8.326495 5.894585 4.347161 9.047380 8.047222 2.534053 2.521596 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4522408 0.1158717 0.0968940</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= 274 274 274 274 274 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="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= 18528 NPrTT= 94104 LenC2= 15422 LenP2D= 47870.</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= 288 RedAO= T EigKep= 5.30D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 273 273 273 274 274 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">-997.595453939443</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.705822777181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110368837738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.900217962787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194395185606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.407878677903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.492339284884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.913904049891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.506025371988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.969541983962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055637934071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.969715063885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173079923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.969729653902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014590018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.969735532367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005878465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.970020603434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000285071067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.970020913497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.970021084293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.970021342439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.970021367610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.970021368043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.970021368136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.970021368132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-997.970021368</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.934607005187e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.278356337006e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.308045002852e+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=878306110.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270934 IEndB=      270934 NGot=   939524096 MDV=    73286627</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286627 LenY=    73203242</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=  41616 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">-7.21394307e-01 5.29924774e-02 -5.88179337e-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">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005334395 -0.004283473 0.012173610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002050230 0.005827494 -0.018593785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006206946 -0.013690775 0.009580367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000596512 -0.007237493 0.012776413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001564719 -0.006256046 0.011118230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004018227 0.009474394 -0.005498272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000284894 0.006812757 -0.008874004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006694269 -0.008381748 0.013231351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023751204 0.015386093 -0.002719135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001021413 -0.001278126 0.000787439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000685443 -0.006391531 -0.000339464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007877229 -0.017089894 0.003503416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002767090 0.010604246 0.004309762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003950711 0.001835639 -0.002097295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005354831 0.001359902 0.004154687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008792509 -0.000714093 -0.006225092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010179799 0.001879837 0.004713094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001196311 -0.001646864 0.000572910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238327 -0.005625118 -0.001775072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004487541 0.006751978 -0.005695052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002730256 0.012975822 -0.001188304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000468724 0.000831948 0.000361233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004874288 -0.009333828 -0.004914105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012453951 -0.001079465 0.000407942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003277496 -0.001754299 -0.002848564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000487498 0.000214369 -0.004921838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000508032 0.003788187 -0.001771300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724346 0.002493447 0.001411376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001155171 -0.004424806 -0.002673643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010306 -0.002032942 -0.002215359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000878996 0.001222358 0.001508306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000972926 0.002498736 0.002876333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000956135 0.004611450 -0.002715345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002034795 0.001394283 0.002280608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000722387 0.000228293 -0.003511203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204472 0.000817017 -0.001058332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004127674 -0.000471152 -0.003120394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001385036 0.005296032 -0.004613493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000901393 -0.005986364 -0.003035680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003786632 0.000776796 0.004785848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000376224 -0.002121628 0.000945567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002616544 -0.000464977 0.002649284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003020518 -0.002986623 -0.002134092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002336548 0.003152533 -0.002831343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001221570 0.004118132 0.000026840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000364956 0.003036059 0.002553678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002466139 -0.003670162 -0.001806438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004785335 -0.000466398 0.000448308</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023751204</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005656097</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980228922898</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980240183052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011260154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980240154806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980240201050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980240202764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980240204076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980240204120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980240204075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</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">-997.980240204</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.928168425753e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.244829997232e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.291572070224e+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=878306110.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      270934 IEndB=      270934 NGot=   939524096 MDV=    73286627</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286627 LenY=    73203242</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=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="288">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-18.783666 -14.013295 -13.991268 -9.963548 -9.956135 -9.943544 -9.927873 -9.925209 -9.923049 -9.920855 -9.920762 -9.918524 -9.915178 -9.910753 -9.907143 -9.906681 -9.906622 -9.902524 -9.901499 -9.900888 -9.900278 -9.894188 -9.892718 -9.885715 -0.966360 -0.872750 -0.834252 -0.782536 -0.771600 -0.724689 -0.703919 -0.699029 -0.687972 -0.685852 -0.663548 -0.650581 -0.625770 -0.596071 -0.583091 -0.572270 -0.552313 -0.545073 -0.529504 -0.522497 -0.517963 -0.492350 -0.473166 -0.458323 -0.445311 -0.430857 -0.424894 -0.422049 -0.416128 -0.414106 -0.409754 -0.400788 -0.396207 -0.392208 -0.383807 -0.377403 -0.375907 -0.369693 -0.360487 -0.351522 -0.347530 -0.335151 -0.330689 -0.327613 -0.323559 -0.320207 -0.314006 -0.312100 -0.310674 -0.305123 -0.298475 -0.292784 -0.289845 -0.281794 -0.274788 -0.247234 -0.233303 -0.223628 -0.214487 -0.197195 -0.168952 -0.161338 -0.068530 -0.038555 -0.030826 -0.024368 0.025860 0.067884 0.071081 0.078417 0.083303 0.093820 0.095272 0.096483 0.105620 0.113435 0.116414 0.120552 0.127323 0.130595 0.133964 0.135310 0.137682 0.139009 0.142779 0.143103 0.148266 0.149692 0.155188 0.159099 0.169113 0.174366 0.175842 0.181113 0.182399 0.187913 0.190976 0.196311 0.200690 0.200959 0.208019 0.212728 0.217050 0.220517 0.225226 0.229574 0.232511 0.236432 0.241560 0.247265 0.251638 0.261032 0.270509 0.274954 0.278559 0.280526 0.283588 0.287671 0.294932 0.299333 0.306651 0.312988 0.314373 0.325105 0.334635 0.336062 0.336242 0.345086 0.347946 0.349440 0.355014 0.357682 0.364056 0.365748 0.367598 0.369416 0.377365 0.381724 0.384933 0.386512 0.395561 0.398324 0.401718 0.404572 0.406832 0.411185 0.422315 0.429024 0.433748 0.438352 0.441924 0.450286 0.455442 0.462841 0.464880 0.471735 0.487028 0.489865 0.504815 0.509020 0.510263 0.528068 0.547131 0.553060 0.562649 0.567254 0.576562 0.584195 0.604005 0.606574 0.612849 0.622370 0.626080 0.631419 0.641911 0.654233 0.661095 0.693405 0.703922 0.706159 0.728540 0.734363 0.744569 0.773658 0.789279 0.809219 0.828638 0.841387 0.863695 0.882131 0.893073 0.898214 0.907870 0.924742 0.929387 0.934250 0.940874 0.946949 0.954534 0.959051 0.973645 0.983724 0.993056 1.005400 1.017639 1.024048 1.043839 1.052136 1.060222 1.074551 1.085337 1.090442 1.100532 1.101092 1.117666 1.133219 1.136902 1.143116 1.167514 1.170621 1.179783 1.181052 1.204026 1.209729 1.227540 1.232898 1.249379 1.261820 1.287752 1.303591 1.315769 1.334723 1.380274 1.431257 1.461097 1.505544 1.534308 1.571146 1.596371 1.753983 22.273903 22.423220 22.498229 22.513523 22.549116 22.570667 22.573798 22.576874 22.588322 22.593500 22.617326 22.636469 22.661365 22.667360 22.672450 22.683304 22.686465 22.703164 22.771526 22.790549 22.793111 31.545770 31.577585 41.566854</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">29.116320 22.047235 22.049139 15.955132 15.955416 15.955857 15.957193 15.957158 15.957286 15.952996 15.957176 15.958551 15.953665 15.955926 15.954034 15.955664 15.954086 15.955976 15.954500 15.954353 15.955904 15.953199 15.958217 15.957765 2.511638 1.703266 1.793169 1.533332 1.573757 1.538370 1.439304 1.459556 1.671471 1.637217 1.646058 1.678537 1.616750 1.518535 1.517467 1.597414 1.487195 1.561105 1.412166 1.545314 1.339603 1.316847 1.226010 1.393301 1.349090 1.317011 1.074805 1.289196 1.177759 1.179198 1.220431 1.240882 1.414934 1.408597 1.261511 1.323147 1.284944 1.173604 1.162632 1.265477 1.249094 1.214395 1.243818 1.175801 1.288532 1.383986 1.359920 1.213316 1.336299 1.446778 1.391909 1.458627 1.290972 1.223957 1.190404 2.146231 1.172287 1.230170 1.316586 1.735474 1.650291 1.546222 1.475753 1.431679 1.454210 1.587562 1.610499 1.970622 1.554147 1.268393 1.195298 1.286199 1.333557 1.472992 1.250573 1.610138 1.426038 1.349834 1.384441 1.354960 1.015739 1.214888 1.309419 1.179867 1.279410 1.258557 1.170689 1.249303 1.327862 1.330514 1.419021 1.431123 1.083399 1.352364 1.215375 1.137317 1.669508 1.377143 1.652134 1.661834 1.566852 1.590035 1.564233 1.387793 1.250489 1.294007 1.329546 1.162819 1.234548 1.542625 1.247685 1.391123 1.518563 1.444645 1.437376 1.482520 1.412643 1.560502 1.705972 1.694494 1.433638 1.704301 1.599076 1.603176 1.478774 1.456331 1.898175 1.713551 1.726433 1.696767 1.665293 1.698640 1.713700 1.668380 1.815943 2.006045 1.867705 2.063057 1.601970 1.700835 1.893040 1.857852 1.772618 1.730164 1.968451 2.289314 1.660004 2.100190 2.184419 2.006493 2.154406 1.980957 1.778772 2.145096 2.110576 2.197518 2.233877 2.198630 2.178284 2.045089 1.988360 1.884411 1.907044 2.101378 2.076757 2.259330 2.448647 1.931998 2.210253 2.438037 2.218364 2.074458 2.595243 2.879982 2.221904 2.176862 1.965972 2.050245 2.626439 2.302325 2.573935 2.269118 2.303043 2.381880 2.275969 2.294891 2.579382 2.733243 2.966256 2.734670 2.618639 2.874264 2.748269 2.882945 2.787774 2.862360 2.838707 2.843110 2.953060 2.872022 2.980393 2.932769 2.947572 2.894684 2.860494 2.636256 2.888965 2.854107 2.908646 2.687041 2.615012 2.822464 2.831605 2.751229 2.687359 2.701610 2.717217 2.579563 2.711449 2.763774 2.702949 2.749076 2.672380 2.875651 2.790948 2.680988 2.811412 2.905569 2.704824 2.994512 2.998587 2.907237 2.818322 2.894836 2.878449 3.047817 3.130573 3.987717 4.040889 5.437520 57.410187 57.405806 57.405450 57.408659 57.410546 57.407986 57.409999 57.407309 57.403046 57.400032 57.395849 57.384332 57.379469 57.393811 57.392796 57.395651 57.397128 57.404030 57.385517 57.394456 57.383646 80.072401 80.070520 105.841772</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.928168425753D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4989.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T09:13:49.000+01:00</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">O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.300560 -0.086598 -0.202693 -0.366692 -0.388732 -0.407559 -0.414018 -0.309532 0.388378 -0.373922 0.182032 -0.463074 0.114730 0.354730 -0.700308 -0.373969 0.126076 -0.365968 -0.408447 -0.260885 -0.218094 -0.370343 -0.263277 -0.221917 0.202491 0.192305 0.191028 0.207681 0.234439 0.228342 0.204263 0.221424 0.182016 0.197737 0.219679 0.200316 0.248173 0.210909 0.212080 0.223273 0.274950 0.256926 0.240507 0.231650 0.233449 0.255444 0.228808 0.232753</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-9.94354 -9.92787 -9.92521 -9.92305 -9.92085 -9.92076 -9.91852 -9.91518 -9.91075 -9.90714 -9.90668 -9.90662 -9.90252 -9.90150 -9.90089 -9.90028 -9.89419 -9.89272 -9.88572 -0.96636 -0.87275 -0.83425 -0.78254 -0.77160 -0.72469 -0.70392 -0.69903 -0.68797 -0.68585 -0.66355 -0.65058 -0.62577 -0.59607 -0.58309 -0.57227 -0.55231 -0.54507 -0.52950 -0.52250 -0.51796 -0.49235 -0.47317 -0.45832 -0.44531 -0.43086 -0.42489 -0.42205 -0.41613 -0.41411 -0.40975 -0.40079 -0.39621 -0.39221 -0.38381 -0.37740 -0.37591 -0.36969 -0.36049 -0.35152 -0.34753 -0.33515 -0.33069 -0.32761 -0.32356 -0.32021 -0.31401 -0.31210 -0.31067 -0.30512 -0.29847 -0.29278 -0.28984 -0.28179 -0.27479 -0.24723 -0.23330 -0.22363 -0.21449 -0.19719 -0.16895 -0.16134</array>
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                        y3="5.02346288"
                        z3="-0.29692897"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.36469569"
                        y3="0.44331741"
                        z3="1.1147359"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.236423"
                        y3="-3.35113842"
                        z3="-1.02932537"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.57695035"
                        y3="-1.53075342"
                        z3="0.08764873"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24N2O/c1-2-11-22-12-14-23(15-13-22)19-16-17-7-3-5-9-20(17)24-21-10-6-4-8-18(19)21/h3-10,16H,2,11-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,23,20,24,21,19,16,22,18,8,4,5,6,7,12,14,11,9,17,13,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48ONNCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s1s11;s12;s10;s11;s1s14;s13;s14;s16;s18s20;s17;s19;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210958</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-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(C21H24N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.80215"
                        y3="0.80278"
                        z3="1.25518"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.95962"
                        y3="-0.85379"
                        z3="-0.00648"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.10563"
                        y3="-0.34075"
                        z3="-0.17527"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.40286"
                        y3="0.47753"
                        z3="0.33609"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.11426"
                        y3="-1.4967"
                        z3="-1.04085"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.9575"
                        y3="0.34314"
                        z3="0.83697"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.66145"
                        y3="-1.6540"
                        z3="-0.55703"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.38892"
                        y3="-0.81007"
                        z3="-0.40774"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.30524"
                        y3="-0.18081"
                        z3="-0.07472"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.34728"
                        y3="-0.46355"
                        z3="0.75065"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.77849"
                        y3="1.23506"
                        z3="-0.12827"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.15587"
                        y3="-1.27182"
                        z3="-0.08483"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.98064"
                        y3="1.67848"
                        z3="0.48582"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.62185"
                        y3="-1.28074"
                        z3="-0.08624"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-7.82663"
                        y3="-0.56362"
                        z3="0.31909"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.02277"
                        y3="2.20806"
                        z3="-0.84393"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.41408"
                        y3="-0.27627"
                        z3="0.54121"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.39126"
                        y3="3.02604"
                        z3="0.43007"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.32545"
                        y3="-2.39051"
                        z3="-0.64208"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.42375"
                        y3="3.5572"
                        z3="-0.91233"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.60831"
                        y3="3.97508"
                        z3="-0.26122"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.81762"
                        y3="-0.35378"
                        z3="0.60178"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.73075"
                        y3="-2.48414"
                        z3="-0.59058"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.48521"
                        y3="-1.4623"
                        z3="0.03347"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.01192"
                        y3="0.93319"
                        z3="1.13588"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.42246"
                        y3="1.16706"
                        z3="-0.54888"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.11034"
                        y3="-0.90784"
                        z3="-1.9949"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.52615"
                        y3="-2.49907"
                        z3="-1.26243"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.53935"
                        y3="1.33927"
                        z3="1.05238"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.95771"
                        y3="-0.24227"
                        z3="1.78392"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.63875"
                        y3="-2.37061"
                        z3="0.29709"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.05381"
                        y3="-2.07333"
                        z3="-1.37884"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.55619"
                        y3="-0.09134"
                        z3="-1.25388"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.65357"
                        y3="-1.81632"
                        z3="-0.78901"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.14409"
                        y3="-1.15503"
                        z3="1.59024"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.14896"
                        y3="0.56024"
                        z3="1.12309"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.70278"
                        y3="-2.26886"
                        z3="-0.12642"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.0470"
                        y3="0.12443"
                        z3="-0.5191"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.0771"
                        y3="-1.58892"
                        z3="-0.01267"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-8.50346"
                        y3="-0.30534"
                        z3="1.15336"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.88503"
                        y3="1.87033"
                        z3="-1.35526"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.31835"
                        y3="3.3069"
                        z3="0.93898"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.74419"
                        y3="-3.18762"
                        z3="-1.12171"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.18164"
                        y3="4.2782"
                        z3="-1.47202"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.92377"
                        y3="5.02346"
                        z3="-0.29693"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.3647"
                        y3="0.44332"
                        z3="1.11474"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.23642"
                        y3="-3.35114"
                        z3="-1.02933"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.57695"
                        y3="-1.53075"
                        z3="0.08765"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C21H24N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</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/C21H24N2O/c1-2-11-22-12-14-23(15-13-22)19-16-17-7-3-5-9-20(17)24-21-10-6-4-8-18(19)21/h3-10,16H,2,11-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,23,20,24,21,19,16,22,18,8,4,5,6,7,12,14,11,9,17,13,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48ONNCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s1s11;s12;s10;s11;s1s14;s13;s14;s16;s18s20;s17;s19;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/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-2164.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=000210958-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</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">000210958</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">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000103 0.000027 0.053589 0.015398</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.240175e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1962.4608234488</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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="O"
                                 id="a1"
                                 x3="2.802151"
                                 y3="0.802778"
                                 z3="1.255181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.959617"
                                 y3="-0.853787"
                                 z3="-0.006483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.105632"
                                 y3="-0.340746"
                                 z3="-0.175271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.402862"
                                 y3="0.477534"
                                 z3="0.336094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.114262"
                                 y3="-1.496703"
                                 z3="-1.040851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.957497"
                                 y3="0.343135"
                                 z3="0.836967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.661446"
                                 y3="-1.654003"
                                 z3="-0.557028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.38892"
                                 y3="-0.810069"
                                 z3="-0.407743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.305238"
                                 y3="-0.180806"
                                 z3="-0.074718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.347281"
                                 y3="-0.463548"
                                 z3="0.750647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.77849"
                                 y3="1.235055"
                                 z3="-0.128272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.155866"
                                 y3="-1.271821"
                                 z3="-0.08483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.980643"
                                 y3="1.678484"
                                 z3="0.485818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.621853"
                                 y3="-1.28074"
                                 z3="-0.086243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.826629"
                                 y3="-0.563615"
                                 z3="0.319091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.022767"
                                 y3="2.208064"
                                 z3="-0.843931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.414081"
                                 y3="-0.276269"
                                 z3="0.541209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.391262"
                                 y3="3.026037"
                                 z3="0.43007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.325448"
                                 y3="-2.390512"
                                 z3="-0.642077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.423746"
                                 y3="3.557204"
                                 z3="-0.912334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.608307"
                                 y3="3.975083"
                                 z3="-0.261222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.817616"
                                 y3="-0.353776"
                                 z3="0.601784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.730754"
                                 y3="-2.484136"
                                 z3="-0.590575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.485214"
                                 y3="-1.462303"
                                 z3="0.033469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.011924"
                                 y3="0.933193"
                                 z3="1.135877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.422461"
                                 y3="1.167063"
                                 z3="-0.548878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.110339"
                                 y3="-0.907843"
                                 z3="-1.994903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.526148"
                                 y3="-2.499073"
                                 z3="-1.262432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.539352"
                                 y3="1.339267"
                                 z3="1.052384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.957711"
                                 y3="-0.242266"
                                 z3="1.783922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.638746"
                                 y3="-2.370613"
                                 z3="0.297087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.05381"
                                 y3="-2.073333"
                                 z3="-1.378843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.556193"
                                 y3="-0.091342"
                                 z3="-1.253876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.653568"
                                 y3="-1.816321"
                                 z3="-0.789012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.144091"
                                 y3="-1.155028"
                                 z3="1.590239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.148964"
                                 y3="0.560238"
                                 z3="1.123087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.702778"
                                 y3="-2.268865"
                                 z3="-0.126416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.046996"
                                 y3="0.124431"
                                 z3="-0.519098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.077105"
                                 y3="-1.58892"
                                 z3="-0.012671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.503459"
                                 y3="-0.305336"
                                 z3="1.153363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.88503"
                                 y3="1.870332"
                                 z3="-1.35526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.318351"
                                 y3="3.306901"
                                 z3="0.938981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.74419"
                                 y3="-3.187616"
                                 z3="-1.121713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.181643"
                                 y3="4.2782"
                                 z3="-1.472022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.923766"
                                 y3="5.023463"
                                 z3="-0.296929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.364696"
                                 y3="0.443317"
                                 z3="1.114736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.236423"
                                 y3="-3.351138"
                                 z3="-1.029325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.57695"
                                 y3="-1.530753"
                                 z3="0.087649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O/c1-2-11-22-12-14-23(15-13-22)19-16-17-7-3-5-9-20(17)24-21-10-6-4-8-18(19)21/h3-10,16H,2,11-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,23,20,24,21,19,16,22,18,8,4,5,6,7,12,14,11,9,17,13,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48ONNCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s1s11;s12;s10;s11;s1s14;s13;s14;s16;s18s20;s17;s19;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 7.075133 0.000000 4.315624 2.904640 0.000000 6.281138 1.483156 2.491654 0.000000 6.750061 1.482526 2.473875 2.424228 0.000000 4.800044 2.480426 1.489293 1.535584 2.872161 0.000000 5.407733 2.495002 1.476249 2.893725 1.539319 2.453452 0.000000 8.512358 1.485203 4.315190 2.481056 2.458935 3.828034 3.824732 0.000000 2.995103 4.318165 1.423463 3.788428 3.789192 2.495126 2.504152 5.738494 0.000000 9.250418 2.535049 5.324217 3.118829 3.837875 4.464123 5.008418 1.542854 6.709484 0.000000 2.489178 5.179551 2.456679 4.274714 4.842398 3.035265 3.805756 6.503659 1.493820 7.377965 0.000000 2.968138 5.133133 2.447336 4.900961 4.381614 3.626406 2.882062 6.568996 1.383468 7.592664 2.535493 0.000000 1.426063 6.476222 3.746922 5.517864 6.194400 4.173177 5.045573 7.829547 2.564789 8.603067 1.420883 3.116119 0.000000 2.484547 6.595786 3.845212 6.290237 5.819015 4.945678 4.325230 8.031026 2.564506 9.045084 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8.938810 9.544275 9.856436 0.000000 6.491004 2.160223 2.789403 1.122056 2.726293 2.178427 3.325606 2.792119 3.992157 3.591967 4.222502 5.208126 5.525005 6.537546 4.810958 3.611140 7.071761 6.181707 7.628847 4.542927 5.768566 8.457886 8.933527 9.305878 1.800156 0.000000 6.960374 2.162871 2.766136 2.727340 1.121154 3.303555 2.173368 2.778591 3.985205 4.267697 4.816567 4.688429 6.225846 6.053103 5.264642 4.566176 7.028428 7.184951 6.741498 5.796409 7.008155 8.360756 8.120319 8.849025 3.742199 2.548263 0.000000 7.568881 2.114774 3.420408 3.380928 1.106117 3.866043 2.165376 2.655776 4.632984 4.019284 5.810330 4.981380 7.129734 6.376964 4.974068 5.909914 7.507380 8.270861 6.880479 7.238972 8.323446 8.814533 8.284205 9.162909 4.215248 3.736370 1.800395 0.000000 4.379223 3.433419 2.125487 2.174471 3.860661 1.101603 3.400703 4.644436 2.642630 5.143673 2.603306 3.921127 3.581401 5.047429 6.609730 2.605961 5.235242 4.322290 6.359931 3.554309 4.310550 6.593973 7.525421 7.630957 2.507086 2.477861 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H24N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.046476"
                                 y3="0.723861"
                                 z3="-1.218689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.779363"
                                 y3="-0.730407"
                                 z3="-0.056558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.907982"
                                 y3="-0.340244"
                                 z3="0.143132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.169541"
                                 y3="0.594481"
                                 z3="-0.32589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.963383"
                                 y3="-1.46115"
                                 z3="0.942479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.728928"
                                 y3="0.430432"
                                 z3="-0.831598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.516282"
                                 y3="-1.649264"
                                 z3="0.452565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.207162"
                                 y3="-0.652085"
                                 z3="0.344792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.508413"
                                 y3="-0.230893"
                                 z3="0.053053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.147307"
                                 y3="-0.205911"
                                 z3="-0.794268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.036809"
                                 y3="1.160227"
                                 z3="0.183749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.315432"
                                 y3="-1.35357"
                                 z3="0.005081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.257502"
                                 y3="1.588427"
                                 z3="-0.40401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.779921"
                                 y3="-1.420385"
                                 z3="0.007741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.630868"
                                 y3="-0.270714"
                                 z3="-0.370511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.317574"
                                 y3="2.122186"
                                 z3="0.950149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.61312"
                                 y3="-0.415505"
                                 z3="-0.563467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.720619"
                                 y3="2.913745"
                                 z3="-0.274895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.437474"
                                 y3="-2.585476"
                                 z3="0.503501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.771079"
                                 y3="3.448783"
                                 z3="1.091975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.973312"
                                 y3="3.854185"
                                 z3="0.465844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.012713"
                                 y3="-0.54494"
                                 z3="-0.626492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.838173"
                                 y3="-2.731552"
                                 z3="0.448665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.634305"
                                 y3="-1.708043"
                                 z3="-0.118244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.757555"
                                 y3="1.116382"
                                 z3="-1.100547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.164937"
                                 y3="1.235399"
                                 z3="0.595095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.939464"
                                 y3="-0.925338"
                                 z3="1.92702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.415109"
                                 y3="-2.4570"
                                 z3="1.108975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.271214"
                                 y3="1.419478"
                                 z3="-0.992269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.749029"
                                 y3="-0.102459"
                                 z3="-1.80886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.518955"
                                 y3="-2.318992"
                                 z3="-0.439071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.928338"
                                 y3="-2.136052"
                                 z3="1.251187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.34884"
                                 y3="0.025891"
                                 z3="1.228401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.512447"
                                 y3="-1.66625"
                                 z3="0.670705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.96869"
                                 y3="-0.858472"
                                 z3="-1.669828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.907641"
                                 y3="0.827888"
                                 z3="-1.110494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.823342"
                                 y3="-2.33275"
                                 z3="-0.007914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.826779"
                                 y3="0.379174"
                                 z3="0.503442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.922577"
                                 y3="-1.301772"
                                 z3="-0.095047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.294246"
                                 y3="0.058788"
                                 z3="-1.190373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.604495"
                                 y3="1.793387"
                                 z3="1.441369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.65972"
                                 y3="3.184911"
                                 z3="-0.766757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.823727"
                                 y3="-3.383787"
                                 z3="0.938587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.192666"
                                 y3="4.161793"
                                 z3="1.689165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.329643"
                                 y3="4.885838"
                                 z3="0.558636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.592419"
                                 y3="0.256509"
                                 z3="-1.094886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.307892"
                                 y3="-3.640279"
                                 z3="0.840424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.722678"
                                 y3="-1.816485"
                                 z3="-0.174762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C21H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H24N2O/c1-2-11-22-12-14-23(15-13-22)19-16-17-7-3-5-9-20(17)24-21-10-6-4-8-18(19)21/h3-10,16H,2,11-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,23,20,24,21,19,16,22,18,8,4,5,6,7,12,14,11,9,17,13,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:48ONNCCCCCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s9;s9;s1s11;s12;s10;s11;s1s14;s13;s14;s16;s18s20;s17;s19;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4522408 0.1158717 0.0968940</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= 18528 NPrTT= 94104 LenC2= 15422 LenP2D= 47870.</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= 288 RedAO= T EigKep= 5.30D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 273 273 273 273 274 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">-997.620738024200</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.751546813904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130808789704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.903028471163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151481657259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.929118480913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026090009750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.978514013027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049395532114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.979877048839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001363035811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980016332818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139283980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980089156687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072823868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980095442054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006285367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980248191078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152749024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980248298538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980248690107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000391569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980248938933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980248952121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980248952582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-997.980248952611</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">-997.980248952660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-997.980248953</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.928167789099e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.244829799541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.291571948230e+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=878306590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271414 IEndB=      271414 NGot=   939524096 MDV=    73286147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73286147 LenY=    73202762</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=  41616 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= 939523324 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=878049358.</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= 41616 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= 1.74D-14 1.00D-09 XBig12= 7.82D+02 1.69D+01.</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= 1.74D-14 1.00D-09 XBig12= 2.20D+02 2.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 7.38D-01 5.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 2.34D-04 1.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 6.20D-08 2.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 7.33D-12 2.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.02D-15 3.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 668 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 260.80 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">358.729 29.065 274.097 15.259 -5.008 149.577</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">599.243 68.196 539.085 55.057 -13.154 278.827</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">PT5638.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T09:37:42.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.78367 -14.01329 -13.99126 -9.96355 -9.95614 -9.94355 -9.92787 -9.92521 -9.92305 -9.92086 -9.92076 -9.91852 -9.91518 -9.91075 -9.90715 -9.90668 -9.90662 -9.90253 -9.90150 -9.90089 -9.90028 -9.89419 -9.89272 -9.88571 -0.96636 -0.87275 -0.83425 -0.78254 -0.77160 -0.72469 -0.70392 -0.69903 -0.68797 -0.68585 -0.66355 -0.65058 -0.62577 -0.59607 -0.58309 -0.57227 -0.55231 -0.54507 -0.52950 -0.52250 -0.51796 -0.49235 -0.47317 -0.45832 -0.44531 -0.43086 -0.42489 -0.42205 -0.41613 -0.41411 -0.40975 -0.40079 -0.39621 -0.39221 -0.38381 -0.37740 -0.37591 -0.36969 -0.36049 -0.35152 -0.34753 -0.33515 -0.33069 -0.32761 -0.32356 -0.32021 -0.31401 -0.31210 -0.31067 -0.30512 -0.29847 -0.29278 -0.28984 -0.28179 -0.27479 -0.24724 -0.23330 -0.22363 -0.21449 -0.19720 -0.16895 -0.16134</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.06853 -0.03855 -0.03083 -0.02438 0.02586 0.06788 0.07109 0.07842 0.08330 0.09382 0.09527 0.09649 0.10562 0.11343 0.11641 0.12055 0.12731 0.13059 0.13397 0.13531 0.13768 0.13901 0.14277 0.14311 0.14827 0.14969 0.15519 0.15910 0.16911 0.17436 0.17584 0.18111 0.18240 0.18792 0.19098 0.19631 0.20068 0.20096 0.20801 0.21273 0.21705 0.22052 0.22521 0.22957 0.23249 0.23641 0.24153 0.24725 0.25164 0.26104 0.27049 0.27496 0.27856 0.28052 0.28359 0.28767 0.29494 0.29934 0.30665 0.31300 0.31439 0.32509 0.33464 0.33606 0.33625 0.34509 0.34796 0.34944 0.35501 0.35768 0.36405 0.36575 0.36760 0.36941 0.37737 0.38172 0.38493 0.38652 0.39557 0.39833 0.40170 0.40456 0.40683 0.41119 0.42231 0.42902 0.43376 0.43837 0.44192 0.45029 0.45543 0.46285 0.46488 0.47175 0.48703 0.48986 0.50479 0.50903 0.51024 0.52808 0.54712 0.55306 0.56265 0.56725 0.57656 0.58421 0.60400 0.60658 0.61284 0.62236 0.62608 0.63143 0.64190 0.65423 0.66111 0.69340 0.70393 0.70617 0.72853 0.73436 0.74458 0.77366 0.78927 0.80920 0.82863 0.84139 0.86369 0.88213 0.89307 0.89822 0.90787 0.92475 0.92940 0.93424 0.94087 0.94695 0.95454 0.95904 0.97364 0.98373 0.99306 1.00540 1.01763 1.02405 1.04385 1.05212 1.06022 1.07455 1.08533 1.09044 1.10053 1.10109 1.11767 1.13320 1.13689 1.14312 1.16748 1.17062 1.17979 1.18104 1.20403 1.20972 1.22754 1.23290 1.24938 1.26182 1.28775 1.30361 1.31578 1.33473 1.38027 1.43127 1.46110 1.50554 1.53431 1.57115 1.59639 1.75397 22.27390 22.42322 22.49823 22.51352 22.54912 22.57066 22.57379 22.57687 22.58832 22.59350 22.61733 22.63647 22.66137 22.66736 22.67245 22.68330 22.68646 22.70316 22.77152 22.79055 22.79311 31.54578 31.57759 41.56685</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">O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.319956 -0.074752 -0.202839 -0.358525 -0.381143 -0.416175 -0.418869 -0.296833 0.386602 -0.382023 0.186727 -0.466433 0.123008 0.374609 -0.685997 -0.362661 0.137566 -0.357507 -0.408520 -0.265289 -0.221791 -0.360559 -0.262497 -0.228712 0.208973 0.178766 0.182785 0.210654 0.242883 0.228837 0.207982 0.223610 0.169416 0.198503 0.216684 0.201102 0.240301 0.208563 0.209340 0.221178 0.267812 0.251455 0.230423 0.228884 0.231110 0.249027 0.225616 0.228662</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.319956 -0.074752 -0.202839 0.029214 0.012297 0.055545 0.012722 0.071086 0.386602 0.035763 0.186727 -0.226132 0.123008 0.374609 -0.046915 -0.094849 0.137566 -0.106052 -0.178097 -0.036405 0.009320 -0.111531 -0.036882 -0.000050</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.00974086e+00 6.58935867e-02 6.16836294e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.58729424e+02 2.90652599e+01 2.74097212e+02 1.52587655e+01 -5.00813267e+00 1.49576629e+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">-4.9230 -0.0005 0.0006 0.0008 3.9499 7.6052 23.9588 41.7149 45.2932</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">23.9345 41.7085 45.2829 56.8174 72.5469 73.3162 97.6170 110.7074 151.1893 175.0606 187.0471 197.6054 223.4704 226.9444 263.4736 294.2334 302.1485 322.3873 332.9505 339.0848 353.3962 370.7726 406.0206 422.5145 446.2447 460.4444 476.5128 495.6882 523.5864 544.2010 555.4733 591.2875 603.0734 606.1544 634.2147 658.6643 694.9153 722.7820 744.6694 749.2359 751.7953 760.4408 769.6997 778.4116 812.0336 827.2194 832.5252 853.7721 864.9312 878.0051 878.3056 897.0575 917.7247 939.5922 956.1945 960.9109 975.6894 989.4148 1004.6767 1026.2553 1034.7561 1035.9399 1050.4236 1054.4279 1081.5896 1089.3337 1097.8588 1107.3478 1127.3608 1135.9288 1141.4702 1154.5626 1165.6900 1166.0865 1168.9341 1176.2140 1194.1979 1206.0969 1223.6376 1243.6685 1248.6827 1259.4036 1261.3411 1268.3438 1286.7472 1297.8689 1311.5352 1338.7880 1342.7713 1350.0734 1367.6066 1368.7279 1373.3746 1378.6441 1386.4000 1390.3556 1396.3955 1427.0503 1431.1005 1453.7121 1458.6664 1460.6793 1467.3452 1471.6586 1473.2227 1477.7819 1478.2444 1478.5628 1489.2000 1567.9879 1571.8284 1605.2186 1609.1977 1615.5712 2828.3382 2835.5533 2853.1485 2909.6348 2930.4124 2974.4517 2986.7842 3002.9983 3029.1660 3040.9794 3046.8228 3053.6870 3073.3311 3076.8529 3080.9280 3119.1627 3128.6043 3130.0263 3136.9928 3142.7357 3153.6634 3157.0570 3169.6816 3171.2971</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.2860 2.0421 2.8803 4.1978 3.5309 3.7787 3.6060 3.5968 4.1936 4.1820 4.0452 3.6495 1.4285 2.0059 2.6355 2.5886 2.8753 4.2334 4.4579 2.9582 5.5277 3.7066 2.1495 4.7054 3.6029 3.6494 3.0149 3.8553 4.5488 4.4974 4.9627 4.3288 5.3105 4.1035 3.6770 2.8732 4.9079 4.0519 2.5917 3.3066 1.1044 1.6125 2.7405 1.6404 2.6977 2.1593 3.7103 1.5631 1.5442 1.3412 1.3087 2.0216 3.7121 1.4317 1.5863 1.5931 1.3200 1.3153 2.5157 2.7981 2.1587 2.1048 2.4949 1.8231 2.7563 2.1422 2.1029 2.1525 2.0530 2.1489 2.5327 2.8521 1.2728 1.1405 1.7067 2.7264 1.5217 1.7771 1.5511 1.9754 1.3672 1.4878 1.4547 1.3539 1.3520 1.2171 1.4206 1.2925 1.7287 1.3790 2.2531 1.6689 2.2487 4.1342 1.3108 2.3421 1.3951 2.3183 2.3784 1.0818 1.0935 1.0902 1.1182 1.1024 2.6102 1.0977 2.3849 1.0522 1.0890 6.2291 7.0789 7.1697 6.8684 6.9046 1.0710 1.0710 1.0695 1.0681 1.0705 1.0357 1.0626 1.0845 1.0890 1.1003 1.0912 1.0882 1.1013 1.0991 1.0904 1.0872 1.0870 1.0852 1.0888 1.0900 1.0942 1.0949 1.0998 1.0995</array>
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                        id="a41"
                        x3="-0.88503"
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                        z3="-1.35526"/>
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                        x3="3.318351"
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                        id="a43"
                        x3="2.74419"
                        y3="-3.187616"
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                        x3="1.923766"
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                        z3="-0.296929"/>
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                        x3="5.364696"
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                        z3="1.114736"/>
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                        id="a48"
                        x3="6.57695"
                        y3="-1.530753"
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H24N2O/c1-2-11-22-12-14-23(15-13-22)19-16-17-7-3-5-9-20(17)24-21-10-6-4-8-18(19)21/h3-10,16H,2,11-15H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
