<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000025264</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.9399"
                        y3="-1.7186"
                        z3="-0.7018"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.7073"
                        y3="1.1565"
                        z3="-2.3365"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.1723"
                        y3="-1.3469"
                        z3="0.2472"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7231"
                        y3="-1.3923"
                        z3="0.3997"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.1735"
                        y3="-2.7034"
                        z3="-0.1532"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.7139"
                        y3="-0.1175"
                        z3="0.8290"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.5456"
                        y3="-1.4473"
                        z3="-1.1649"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3378"
                        y3="-2.7894"
                        z3="0.0121"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.3382"
                        y3="0.0076"
                        z3="2.2958"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.0553"
                        y3="-1.4680"
                        z3="-1.3335"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1162"
                        y3="-1.2247"
                        z3="-0.2003"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4593"
                        y3="0.1107"
                        z3="-0.3841"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9608"
                        y3="-2.0824"
                        z3="0.4972"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5845"
                        y3="1.0202"
                        z3="-1.1110"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6602"
                        y3="0.5939"
                        z3="0.1354"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.5191"
                        y3="1.8166"
                        z3="-0.4330"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.1616"
                        y3="-1.5990"
                        z3="1.0168"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.5113"
                        y3="-0.2610"
                        z3="0.8359"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.3628"
                        y3="1.6835"
                        z3="0.9275"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.2640"
                        y3="2.6526"
                        z3="-1.1951"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.6323"
                        y3="2.4277"
                        z3="1.5612"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.2591"
                        y3="3.3968"
                        z3="-0.5613"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.4433"
                        y3="3.2843"
                        z3="0.8168"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.4257"
                        y3="-1.3596"
                        z3="1.4522"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.2586"
                        y3="-0.5413"
                        z3="-0.1085"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.6449"
                        y3="-3.5603"
                        z3="0.3424"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.3498"
                        y3="-2.7923"
                        z3="-1.2290"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.3779"
                        y3="0.7736"
                        z3="0.2847"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.8083"
                        y3="-0.1270"
                        z3="0.8039"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.1131"
                        y3="-0.6368"
                        z3="-1.7648"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.2179"
                        y3="-2.3948"
                        z3="-1.5992"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.6979"
                        y3="-3.7408"
                        z3="-0.3959"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.5572"
                        y3="-2.7512"
                        z3="1.0871"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5752"
                        y3="-0.9067"
                        z3="2.8512"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.2853"
                        y3="0.2505"
                        z3="2.4532"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.9147"
                        y3="0.8212"
                        z3="2.7509"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.5309"
                        y3="-2.1833"
                        z3="-0.6536"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.5064"
                        y3="-0.4820"
                        z3="-1.1855"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.3068"
                        y3="-1.7738"
                        z3="-2.3556"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.7454"
                        y3="-3.1377"
                        z3="0.6335"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.9442"
                        y3="1.6346"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.8284"
                        y3="-2.2657"
                        z3="1.5558"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.4471"
                        y3="0.1150"
                        z3="1.2389"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.9717"
                        y3="1.0273"
                        z3="1.5394"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.1401"
                        y3="2.7562"
                        z3="-2.2683"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.7747"
                        y3="2.3424"
                        z3="2.6345"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.8915"
                        y3="4.0632"
                        z3="-1.1407"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.2187"
                        y3="3.8628"
                        z3="1.3102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</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/C20H25NO2/c1-3-21(4-2)15-10-16-23-19-14-9-8-13-18(19)20(22)17-11-6-5-7-12-17/h5-9,11-14H,3-4,10,15-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,23,21,22,18,17,5,19,20,15,13,4,8,16,12,11,14,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s6;s7;s1;s11;s11;s2s12;s12;s14;s13;s15s17;s16;s16;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s17;s18;s19;s20;s21;s22;s23;/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-14481.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=000025264.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000025264</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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">8 11 14 4 6 7 5 24 25 8 26 27 9 28 29 10 30 31 32 33 34 35 36 37 38 39 12 13 14 15 17 40 16 18 41 19 20 18 42 43 21 44 22 45 23 46 23 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4208 1.3708 1.2392 1.4579 1.464 1.4641 1.5254 1.0942 1.0946 1.5227 1.0964 1.0938 1.5193 1.0969 1.0947 1.5192 1.0972 1.0926 1.096 1.0978 1.0957 1.092 1.0961 1.0955 1.0943 1.0961 1.391 1.3912 1.4563 1.3948 1.3948 1.0856 1.493 1.395 1.0871 1.3759 1.3758 1.3947 1.0861 1.0861 1.3949 1.0843 1.3949 1.0853 1.3949 1.0861 1.3949 1.0862 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">8 4 4 6 3 3 3 5 5 24 4 4 4 8 8 26 3 3 3 9 9 28 3 3 3 10 10 30 1 1 1 5 5 32 6 6 6 34 34 35 7 7 7 37 37 38 1 1 12 11 11 14 11 11 17 2 2 12 12 12 18 14 14 19 13 13 18 15 15 17 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">11 6 7 7 5 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 5 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 12 13 13 14 15 15 17 40 40 12 16 16 18 41 41 19 20 20 18 42 42 17 43 43 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">116.8304 110.6293 110.6224 110.2774 110.3043 111.7069 110.4283 106.0463 110.3069 107.9389 111.5181 110.6715 111.6109 109.4819 105.198 108.1659 111.1824 111.8193 110.6978 109.6591 105.6678 107.5714 111.1832 112.0977 111.4928 109.944 104.0116 107.7607 108.873 109.1427 112.4012 109.5539 107.6186 109.2114 111.5413 113.3232 109.3848 108.7302 107.1669 106.3905 111.8044 112.4787 109.5905 108.9904 107.2746 106.433 120.6122 118.8318 120.556 121.1553 119.7185 119.1262 119.7187 122.804 117.446 120.1855 117.4621 122.3524 120.0016 120.6904 119.308 118.5876 118.6036 122.8088 120.0001 120.0437 119.9545 120.0051 119.992 120.0028 118.5976 123.5555 117.8468 118.59 122.7362 118.6738 119.999 120.0402 119.9606 120.0047 120.0207 119.9746 120.0 119.9875 120.0125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">11 11 11 8 8 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 1 1 13 13 1 1 12 12 11 11 15 15 11 11 14 14 11 11 40 40 2 2 12 12 12 12 41 41 14 14 20 20 14 14 19 19 13 13 42 42 16 16 44 44 16 16 45 45 19 19 46 46 20 20 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">8 8 8 11 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 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 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">5 32 33 12 13 5 24 25 5 24 25 9 28 29 9 28 29 10 30 31 10 30 31 8 26 27 8 26 27 8 26 27 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 15 14 15 17 40 17 40 2 16 2 16 18 41 18 41 18 42 18 42 19 20 19 20 17 43 17 43 21 44 21 44 22 45 22 45 15 43 15 43 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">149.1657 -91.2915 30.029 -149.9281 30.0107 177.4989 59.8202 -60.3142 -59.9988 -177.6775 62.1881 -57.2925 65.6497 -174.4234 -179.9959 -57.0538 62.8731 177.2921 -59.1921 61.7186 -60.0004 63.5154 -175.5739 -179.1087 -56.9731 63.5498 -57.9929 64.1426 -175.3344 58.6328 -179.2316 -58.7086 -60.6388 -179.9256 61.4428 176.5425 57.2557 -61.3758 60.5158 -58.771 -177.4026 -50.4772 72.6252 -168.8549 -174.6524 -51.55 66.9698 69.6797 -167.2179 -48.6981 -48.1713 74.8423 -166.9785 -172.9084 -49.8947 68.2844 71.9407 -165.0457 -46.8666 -0.0073 179.9319 -179.945 -0.0058 -179.9245 2.1661 0.0143 -177.8951 -90.0463 89.9397 90.0142 -89.9998 -0.0039 179.9736 179.9365 -0.086 -0.013 -179.5438 178.0069 -1.5239 -179.9732 -0.0016 0.0404 -179.9879 0.0051 179.8977 -179.9727 -0.0801 179.9848 -0.1398 0.0144 179.8898 -179.9841 0.0699 -0.0137 -179.9597 0.0034 -179.8892 179.5346 -0.358 -0.0039 -179.8633 -179.8865 0.2541 0.0025 -179.9291 179.9508 0.0192 -0.0066 179.9332 179.8529 -0.2072 0.0073 -179.9325 179.939 -0.0009</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">259</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= 17766 NPrTT= 89811 LenC2= 15876 LenP2D= 49571.</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= 280 RedAO= T EigKep= 6.18D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 259</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">0.00159 0.00283 0.00427 0.00462 0.00515 0.00574 0.00850 0.00928 0.01074 0.01388 0.02000 0.02022 0.02121 0.02153 0.02155 0.02157 0.02158 0.02158 0.02160 0.02163 0.02172 0.02175 0.02205 0.02224 0.02232 0.02284 0.02304 0.02323 0.02612 0.03228 0.03845 0.04119 0.04278 0.04671 0.04712 0.04869 0.05525 0.05574 0.05586 0.05599 0.05631 0.05686 0.05716 0.05729 0.06338 0.08491 0.09370 0.09456 0.09551 0.11206 0.12341 0.12844 0.12987 0.12988 0.13838 0.15006 0.15674 0.15802 0.15950 0.15995 0.16000 0.16000 0.16001 0.16002 0.16011 0.16016 0.16025 0.16026 0.16061 0.16106 0.17991 0.19259 0.21688 0.21794 0.21920 0.21996 0.22008 0.22167 0.22691 0.23142 0.23485 0.23982 0.24344 0.24704 0.24828 0.25306 0.28229 0.29750 0.30298 0.30632 0.30765 0.31177 0.32931 0.33939 0.33986 0.34032 0.34073 0.34111 0.34128 0.34158 0.34161 0.34179 0.34238 0.34301 0.34335 0.34405 0.34519 0.34656 0.34750 0.35146 0.35263 0.35266 0.35272 0.35278 0.35283 0.35333 0.35425 0.35584 0.36450 0.37271 0.37512 0.38240 0.41123 0.41853 0.42513 0.43004 0.43619 0.44068 0.46156 0.46406 0.46539 0.46720 0.47626 0.48935 0.49763 0.54321 0.56098 0.86733</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.82146774D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00115889 0.00000118 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000081 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="249">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 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 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</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">0.000097 0.000011 0.007666 0.001159</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.336251e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">8 11 14 4 6 7 5 24 25 8 26 27 9 28 29 10 30 31 32 33 34 35 36 37 38 39 12 13 14 15 17 40 16 18 41 19 20 18 42 43 21 44 22 45 23 46 23 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4808 1.3987 1.2709 1.4887 1.4885 1.4914 1.5438 1.1067 1.115 1.5296 1.1069 1.1058 1.541 1.1207 1.1053 1.5403 1.1196 1.1053 1.1088 1.1106 1.104 1.1054 1.1063 1.104 1.1053 1.1062 1.4285 1.4185 1.5078 1.4168 1.4121 1.0935 1.5013 1.4105 1.0951 1.4193 1.4204 1.413 1.0959 1.0944 1.4114 1.0954 1.4093 1.0951 1.4149 1.0957 1.4166 1.0957 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">8 4 4 6 3 3 3 5 5 24 4 4 4 8 8 26 3 3 3 9 9 28 3 3 3 10 10 30 1 1 1 5 5 32 6 6 6 34 34 35 7 7 7 37 37 38 1 1 12 11 11 14 11 11 17 2 2 12 12 12 18 14 14 19 13 13 18 15 15 17 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">11 6 7 7 5 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 5 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 12 13 13 14 15 15 17 40 40 12 16 16 18 41 41 19 20 20 18 42 42 17 43 43 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">118.4966 112.6577 111.9041 112.3003 111.8259 108.3378 111.7974 108.3916 109.5087 106.7878 113.3348 108.8605 110.3416 108.7961 108.437 106.8588 112.9763 111.3501 107.6807 109.872 108.3079 106.366 112.9317 111.1337 107.8519 110.0944 108.6081 105.9196 107.145 109.0513 109.2388 110.913 111.5051 108.9353 110.0075 112.0296 110.4977 107.9038 108.7542 107.5386 110.0708 112.0898 110.4058 107.8461 108.7601 107.5576 116.2439 123.5699 120.1289 123.649 118.6434 117.6003 119.8893 120.6771 119.4296 119.2124 120.0887 120.5637 121.4435 117.8242 120.7322 121.8968 118.6016 119.365 120.6132 119.2413 120.1407 119.206 120.2895 120.5044 120.2652 119.6242 120.0975 120.356 118.3275 121.3139 120.0713 119.9303 119.9983 120.0125 120.0073 119.9775 119.9182 120.0296 120.0514</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">11 11 11 8 8 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 1 1 13 13 1 1 12 12 11 11 15 15 11 11 14 14 11 11 40 40 2 2 12 12 12 12 41 41 14 14 20 20 14 14 19 19 13 13 42 42 16 16 44 44 16 16 45 45 19 19 46 46 20 20 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">8 8 8 11 11 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 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 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">5 32 33 12 13 5 24 25 5 24 25 9 28 29 9 28 29 10 30 31 10 30 31 8 26 27 8 26 27 8 26 27 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 14 15 14 15 17 40 17 40 2 16 2 16 18 41 18 41 18 42 18 42 19 20 19 20 17 43 17 43 21 44 21 44 22 45 22 45 15 43 15 43 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-175.3814 -55.2669 63.6886 175.6158 -1.6276 151.159 31.7658 -85.6383 -81.1767 159.4301 42.0261 -75.6267 48.5778 164.8182 156.9182 -78.8773 37.3631 155.1351 -80.5676 35.1181 -77.0096 47.2876 162.9733 176.1755 -62.6144 54.354 -64.4631 56.747 173.7154 51.6862 172.8963 -70.1353 -66.7705 174.3106 52.7138 171.9831 53.0643 -68.5326 56.1093 -62.8096 175.5936 -58.167 61.8506 -178.2603 176.8229 -63.1595 56.7295 61.0262 -178.9561 -59.0671 -57.7729 62.2542 -177.8555 177.3628 -62.6101 57.2802 61.8093 -178.1637 -58.2733 1.7358 -174.4027 179.0803 2.9418 176.1769 -3.0893 -0.9644 179.7694 -132.2428 51.9801 43.9331 -131.844 -3.0783 177.073 -179.4513 0.7 -0.9744 179.8299 178.301 -0.8947 -154.6431 21.0802 21.0971 -163.1797 1.1911 -178.9282 -178.9646 0.9161 175.3505 -3.3379 -0.3409 -179.0294 -176.5065 2.9177 -0.6726 178.7516 0.8742 -179.0063 -179.9373 0.1823 0.9502 -178.928 179.6324 -0.2458 1.0742 -179.5243 -178.3326 1.069 -0.549 179.7569 179.3291 -0.365 -0.4618 179.2323 -179.8635</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.9399"
                                 y3="-1.7186"
                                 z3="-0.7018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.7073"
                                 y3="1.1565"
                                 z3="-2.3365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.1723"
                                 y3="-1.3469"
                                 z3="0.2472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.7231"
                                 y3="-1.3923"
                                 z3="0.3997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.1735"
                                 y3="-2.7034"
                                 z3="-0.1532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.7139"
                                 y3="-0.1175"
                                 z3="0.8290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.5456"
                                 y3="-1.4473"
                                 z3="-1.1649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.3378"
                                 y3="-2.7894"
                                 z3="0.0121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.3382"
                                 y3="0.0076"
                                 z3="2.2958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.0553"
                                 y3="-1.4680"
                                 z3="-1.3335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.1162"
                                 y3="-1.2247"
                                 z3="-0.2003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4593"
                                 y3="0.1107"
                                 z3="-0.3841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9608"
                                 y3="-2.0824"
                                 z3="0.4972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.5845"
                                 y3="1.0202"
                                 z3="-1.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6602"
                                 y3="0.5939"
                                 z3="0.1354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.5191"
                                 y3="1.8166"
                                 z3="-0.4330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.1616"
                                 y3="-1.5990"
                                 z3="1.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.5113"
                                 y3="-0.2610"
                                 z3="0.8359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.3628"
                                 y3="1.6835"
                                 z3="0.9275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.2640"
                                 y3="2.6526"
                                 z3="-1.1951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.6323"
                                 y3="2.4277"
                                 z3="1.5612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.2591"
                                 y3="3.3968"
                                 z3="-0.5613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.4433"
                                 y3="3.2843"
                                 z3="0.8168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.4257"
                                 y3="-1.3596"
                                 z3="1.4522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.2586"
                                 y3="-0.5413"
                                 z3="-0.1085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.6449"
                                 y3="-3.5603"
                                 z3="0.3424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.3498"
                                 y3="-2.7923"
                                 z3="-1.2290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.3779"
                                 y3="0.7736"
                                 z3="0.2847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.8083"
                                 y3="-0.1270"
                                 z3="0.8039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.1131"
                                 y3="-0.6368"
                                 z3="-1.7648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.2179"
                                 y3="-2.3948"
                                 z3="-1.5992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.6979"
                                 y3="-3.7408"
                                 z3="-0.3959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.5572"
                                 y3="-2.7512"
                                 z3="1.0871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.5752"
                                 y3="-0.9067"
                                 z3="2.8512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.2853"
                                 y3="0.2505"
                                 z3="2.4532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.9147"
                                 y3="0.8212"
                                 z3="2.7509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.5309"
                                 y3="-2.1833"
                                 z3="-0.6536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.5064"
                                 y3="-0.4820"
                                 z3="-1.1855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.3068"
                                 y3="-1.7738"
                                 z3="-2.3556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.7454"
                                 y3="-3.1377"
                                 z3="0.6335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.9442"
                                 y3="1.6346"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.8284"
                                 y3="-2.2657"
                                 z3="1.5558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.4471"
                                 y3="0.1150"
                                 z3="1.2389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.9717"
                                 y3="1.0273"
                                 z3="1.5394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.1401"
                                 y3="2.7562"
                                 z3="-2.2683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.7747"
                                 y3="2.3424"
                                 z3="2.6345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.8915"
                                 y3="4.0632"
                                 z3="-1.1407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.2187"
                                 y3="3.8628"
                                 z3="1.3102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO2/c1-3-21(4-2)15-10-16-23-19-14-9-8-13-18(19)20(22)17-11-6-5-7-12-17/h5-9,11-14H,3-4,10,15-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,23,21,22,18,17,5,19,20,15,13,4,8,16,12,11,14,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s6;s7;s1;s11;s11;s2s12;s12;s14;s13;s15s17;s16;s16;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="280">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
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                             dataType="xsd:double"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7256</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.1376 -125.7594 -142.8763</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.2319 11.3366 1.0418</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7868 8.1650 -8.9518 -9.2319 11.3366 1.0418</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">99.7078 3.7509 8.8863 19.8520 28.1745 21.2587 -5.4089 7.9224 -6.4760 -11.7241</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6017.3469 -2952.3506 -1223.3751 -84.0321 127.3457 -159.0375 -45.2025 15.0459 14.2555 -1480.6639 -1252.3426 -681.0910 3.6167 27.4829 -37.9806</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="-1.155181"
                                 z3="0.025773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a2"
                                 x3="2.386881"
                                 y3="1.394545"
                                 z3="-2.570318">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a3"
                                 x3="-3.390156"
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                                 z3="0.419192">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.976895"
                                 y3="-1.180231"
                                 z3="0.886989">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.178548"
                                 y3="-2.355825"
                                 z3="0.283841">
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                           </atom>
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                                 id="a6"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.525594"
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                                 z3="-0.932862">
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                           </atom>
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                           </atom>
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                                 z3="-1.694962">
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                                 y3="-0.966606"
                                 z3="0.142275">
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                              </property>
                           </atom>
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                                 x3="2.839715"
                                 y3="0.139674"
                                 z3="-0.575465">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.141868"
                                 y3="-1.835142"
                                 z3="0.872214">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.012074"
                                 y3="1.099472"
                                 z3="-1.392293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.246418"
                                 y3="0.307761"
                                 z3="-0.591621">
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                                 y3="1.774293"
                                 z3="-0.792942">
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                                 x3="4.536975"
                                 y3="-1.616854"
                                 z3="0.872116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.098454"
                                 y3="-0.551018"
                                 z3="0.133705">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.649899"
                                 y3="1.907151"
                                 z3="0.610767">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.137197"
                                 y3="2.372284"
                                 z3="-1.663723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.441162"
                                 y3="2.632875"
                                 z3="1.135025">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.238204"
                                 y3="3.078792"
                                 z3="-1.139642">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a23"
                                 x3="-1.390413"
                                 y3="3.215136"
                                 z3="0.262148">
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                           </atom>
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                                 id="a24"
                                 x3="-1.975304"
                                 y3="-1.285831"
                                 z3="1.988601">
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                           </atom>
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                                 id="a25"
                                 x3="-1.459102"
                                 y3="-0.22048"
                                 z3="0.654729">
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                                 id="a26"
                                 x3="-1.628033"
                                 y3="-3.307216"
                                 z3="0.627401">
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                                 id="a27"
                                 x3="-1.25366"
                                 y3="-2.345602"
                                 z3="-0.819368">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a28"
                                 x3="-3.932453"
                                 y3="0.41681"
                                 z3="1.784582">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-5.270469"
                                 y3="-0.349602"
                                 z3="0.89129">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-3.532399"
                                 y3="0.559166"
                                 z3="-0.869334">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.823543"
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                                 id="a33"
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                                 y3="-2.273287"
                                 z3="1.76826">
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                                 x3="-5.054705"
                                 y3="-2.44534"
                                 z3="2.239628">
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                                 x3="-3.708802"
                                 y3="-1.739902"
                                 z3="3.178706">
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                              </property>
                           </atom>
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                                 id="a36"
                                 x3="-5.3368"
                                 y3="-1.019565"
                                 z3="3.295853">
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                                 id="a37"
                                 x3="-4.738637"
                                 y3="-2.151575"
                                 z3="-1.798569">
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                                 id="a38"
                                 x3="-5.708175"
                                 y3="-0.788019"
                                 z3="-1.174815">
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                                 id="a41"
                                 x3="4.6560"
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                                 z3="-1.185915">
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                           </atom>
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                                 z3="1.441951">
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                        </atomArray>
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                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO2/c1-3-21(4-2)15-10-16-23-19-14-9-8-13-18(19)20(22)17-11-6-5-7-12-17/h5-9,11-14H,3-4,10,15-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,23,21,22,18,17,5,19,20,15,13,4,8,16,12,11,14,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s6;s7;s1;s11;s11;s2s12;s12;s14;s13;s15s17;s16;s16;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 3.927284 0.000000 4.317613 6.993173 0.000000 3.012201 6.133920 1.488688 0.000000 2.422378 5.909634 2.511616 1.543751 0.000000 5.441295 8.041927 1.488537 2.477745 3.786590 0.000000 4.576529 6.438421 1.491351 2.469169 3.196738 2.474797 0.000000 1.480839 5.366973 3.881020 2.567758 1.529573 5.006643 4.516372 0.000000 6.109605 9.176567 2.526073 3.166511 4.237089 1.540958 3.817381 5.355334 0.000000 5.934883 7.613879 2.527235 3.805491 4.302182 3.176014 1.540344 5.741844 4.322212 0.000000 1.398676 3.597567 5.691110 4.337112 3.739515 6.742513 5.928649 2.474986 7.354231 7.295684 0.000000 2.400839 2.399832 6.443926 5.203907 4.807531 7.463192 6.413457 3.761794 8.271729 7.783113 1.428527 0.000000 2.482431 4.780367 6.581093 5.160510 4.391274 7.587613 7.024457 2.892231 7.959364 8.354237 1.418473 2.467179 0.000000 2.882730 1.270941 6.134367 5.128747 4.992852 7.122006 5.798788 4.361337 8.165781 7.121456 2.588643 1.507783 3.875098 0.000000 3.695494 2.924759 7.844244 6.567346 6.106667 8.840241 7.827589 4.916613 9.595258 9.184604 2.447120 1.416802 2.820440 2.502034 0.000000 3.043276 2.404648 5.274284 4.396751 4.709683 6.055809 4.927455 4.398683 7.192924 6.321780 3.251442 2.613306 4.607308 1.501291 3.739502 0.000000 3.753440 5.053887 7.952446 6.528504 5.793043 8.934809 8.329642 4.301714 9.319632 9.670566 2.449965 2.839290 1.412081 4.345238 2.435383 5.305178 0.000000 4.233716 4.295298 8.516166 7.143103 6.533041 9.504188 8.689755 5.148194 10.071475 10.048581 2.838596 2.466147 2.454099 3.818184 1.410519 4.963486 1.412981 0.000000 3.128492 3.660488 5.084004 4.063037 4.650060 5.608373 5.088938 4.264910 6.582279 6.591587 3.342065 3.053918 4.503668 2.553452 4.115670 1.419313 5.253215 5.104883 0.000000 4.048814 2.854621 5.243137 4.744574 5.218470 5.965078 4.539303 5.278763 7.298203 5.761234 4.505921 3.876966 5.906410 2.512587 4.962635 1.420404 6.647675 6.260071 2.451362 0.000000 4.171808 4.822951 4.867743 4.118224 5.114232 5.035179 4.896445 5.052834 6.055806 6.350508 4.626399 4.461612 5.733267 3.841488 5.510070 2.454706 6.550661 6.467393 1.411360 2.827241 0.000000 4.888473 4.245558 5.013980 4.774114 5.618266 5.411859 4.301776 5.919227 6.809970 5.463503 5.519059 5.058274 6.883265 3.813902 6.169280 2.454955 7.710314 7.412838 2.828711 1.409265 2.451169 0.000000 4.944183 5.060174 4.825021 4.478129 5.575030 4.919319 4.497541 5.824378 6.173462 5.784910 5.572266 5.296607 6.813153 4.334758 6.399657 2.835759 7.671643 7.503720 2.448516 2.447433 1.414927 1.416606 0.000000 3.491649 6.855422 2.116021 1.106663 2.164697 2.519170 3.386334 2.836830 2.723043 4.629347 4.659136 5.638342 5.266262 5.746242 6.921482 4.987234 6.615579 7.349738 4.357207 5.486339 4.294000 5.420254 4.856073 0.000000 2.622847 5.272648 2.166116 1.114978 2.185398 2.978857 2.627763 2.758109 3.925866 4.144059 3.857268 4.485857 4.880918 4.240476 5.863906 3.351789 6.160361 6.586522 2.996103 3.720898 3.067331 3.762148 3.458655 1.783438 0.000000 3.381135 6.960710 2.775356 2.170980 1.106895 3.920478 3.686494 2.157737 4.015612 4.510500 4.590030 5.769636 4.997888 6.062049 7.004516 5.813321 6.397228 7.286013 5.690243 6.303059 6.078735 6.637431 6.536891 2.461596 3.091475 0.000000 2.609683 5.505276 2.733725 2.189249 1.105811 4.188068 2.892761 2.152271 4.873955 3.847001 3.922647 4.794977 4.737371 4.781401 6.110897 4.608985 6.076483 6.669201 4.873882 4.921166 5.409717 5.433862 5.666585 3.086839 2.594477 1.777076 0.000000 5.385970 7.736608 2.164809 2.679631 4.186135 1.120706 2.915715 5.176300 2.191937 3.868858 6.582981 7.176970 7.479955 6.774657 8.517757 5.567748 8.757831 9.231434 4.959527 5.488047 4.185926 4.784999 4.075586 2.602123 2.792879 4.529657 4.646226 0.000000 6.292025 8.582528 2.106350 3.396703 4.597580 1.105267 2.532940 5.922478 2.160133 2.726576 7.622948 8.256261 8.542518 7.768527 9.654134 6.659474 9.888997 10.398513 6.342112 6.347223 5.681266 5.669015 5.306413 3.597045 3.820884 4.699410 4.800533 1.782034 0.000000 4.844615 6.215230 2.163678 2.920576 3.920153 2.662130 1.119557 5.048673 4.178580 2.193407 6.103851 6.392666 7.301476 5.595231 7.787832 4.512146 8.537125 8.759579 4.636742 3.930120 4.227702 3.418320 3.594792 3.741170 2.688713 4.562426 3.692266 2.687672 2.635629 0.000000 3.871343 5.581547 2.111045 2.515600 2.772293 3.392738 1.105314 3.956630 4.625737 2.163547 5.190550 5.628865 6.324252 5.022092 7.025732 4.369539 7.592130 7.903196 4.765897 4.053000 4.873695 4.158796 4.582872 3.595463 2.538054 3.429742 2.164675 3.761424 3.608462 1.775942 0.000000 2.119998 5.686206 4.693099 3.527009 2.186312 5.900682 5.255986 1.108849 6.157673 6.325220 2.728009 4.049034 2.786057 4.823108 5.026959 5.146891 4.107405 5.069076 5.174288 6.035744 6.078009 6.812077 6.835690 3.809250 3.808265 2.464562 2.521196 6.182026 6.768640 5.899950 4.587738 0.000000 2.123715 6.006701 4.203942 2.792064 2.195111 5.065552 5.092552 1.110608 5.183054 6.370708 2.790808 4.134143 2.883433 4.883361 5.171726 4.804579 4.248332 5.231856 4.342973 5.804215 5.024102 6.317047 5.977338 2.615368 3.007834 2.575390 3.091522 5.130707 6.085927 5.543592 4.719336 1.806167 0.000000 6.491295 9.656992 2.775453 3.592081 4.342547 2.181132 3.995346 5.583357 1.103953 4.183441 7.780551 8.770913 8.332225 8.700340 10.104773 7.837375 9.724032 10.540873 7.357980 7.913756 6.949330 7.516726 7.026980 3.300028 4.515558 3.883837 4.880097 3.107800 2.501337 4.583679 4.758655 6.233858 5.514029 0.000000 5.622386 8.946138 2.835074 2.926552 3.893815 2.207791 4.281835 4.770045 1.105416 5.034864 6.768237 7.778797 7.229154 7.853949 9.038464 6.968832 8.563197 9.394320 6.236472 7.288042 5.828831 6.926167 6.199487 2.151174 3.706785 3.646263 4.730666 2.577791 3.099034 4.658697 4.905591 5.571306 4.411001 1.786327 0.000000 7.051777 9.994755 3.476808 4.137318 5.305551 2.189170 4.623313 6.360233 1.106331 5.023056 8.253662 9.120654 8.855902 8.970785 10.426520 7.895333 10.184433 10.913902 7.184422 7.945936 6.478947 7.298536 6.535291 3.616554 4.759266 5.109690 5.946886 2.513822 2.497033 4.805937 5.527643 7.197681 6.102107 1.796670 1.784092 0.000000 6.018472 7.996472 2.773834 3.972776 4.129454 3.604248 2.181422 5.615000 4.450244 1.103982 7.387774 8.011069 8.326799 7.503764 9.393417 6.872954 9.667237 10.152036 7.163412 6.454203 7.068608 6.328029 6.652725 4.767408 4.528041 4.110559 3.625127 4.481686 3.281051 3.109117 2.511542 6.037870 6.286379 4.061186 5.099344 5.252846 0.000000 6.735673 8.499467 2.839438 4.281041 5.010311 2.943584 2.207906 6.475799 3.993706 1.105296 8.108314 8.618948 9.143854 7.950608 10.031689 7.016330 10.480457 10.888142 7.132836 6.423576 6.691733 5.910507 6.060790 4.918266 4.660896 5.122685 4.732347 3.655521 2.156985 2.577252 3.101759 7.127626 6.973096 3.851254 4.884334 4.492039 1.785598 0.000000 6.360251 7.468161 3.477548 4.609601 5.018148 4.144317 2.187393 6.365589 5.384259 1.106244 7.656957 7.973316 8.804486 7.150691 9.342305 6.394468 10.057660 10.305403 6.861036 5.634260 6.653699 5.360702 5.920024 5.524162 4.758628 5.341852 4.385295 4.685313 3.633690 2.518193 2.494543 6.905161 7.092656 5.282183 6.092030 6.037678 1.796689 1.784142 0.000000 2.759530 5.720580 6.384324 4.970932 4.086229 7.360864 7.016006 2.567311 7.537517 8.286176 2.188712 3.462560 1.093476 4.772022 3.913684 5.336100 2.169571 3.438620 5.105035 6.582734 6.196662 7.452208 7.288573 4.940753 4.920667 4.475403 4.586734 7.357284 8.351527 7.416925 6.388898 2.296257 2.355146 7.831164 6.739481 8.446214 8.153638 9.031968 8.845399 0.000000 4.553349 2.671094 8.522194 7.323636 6.954317 9.496648 8.358130 5.870883 10.358582 9.688736 3.429475 2.157537 3.915172 2.652159 1.095100 3.916788 3.435446 2.183467 4.458562 4.974229 5.798482 6.207761 6.557297 7.739154 6.527625 7.904306 6.866414 9.115698 10.249039 8.214469 7.546705 6.017465 6.174412 10.900681 9.862248 11.161037 9.970565 10.540409 9.740732 5.008342 0.000000 4.645029 6.125466 8.707795 7.268595 6.467977 9.659632 9.193167 4.943868 9.904902 10.510130 3.438563 3.935086 2.169489 5.441020 3.431915 6.375853 1.095856 2.180005 6.236436 7.728442 7.483628 8.761846 8.657885 7.250981 7.003749 6.935744 6.824034 9.517321 10.648341 9.458390 8.480205 4.618542 4.759385 10.271454 9.078235 10.759066 10.439892 11.303270 10.950353 2.484725 4.348481 0.000000 5.327560 4.984189 9.607857 8.231778 7.618822 10.581127 9.765501 6.218388 11.137239 11.120223 3.932989 3.454988 3.446844 4.680159 2.178188 5.861840 2.182701 1.094419 6.010662 7.124659 7.351319 8.288336 8.388804 8.415039 7.660985 8.350670 7.744506 10.281556 11.477747 9.810553 8.968509 6.085202 6.264940 11.616609 10.439036 11.963901 11.226150 11.966562 11.349201 4.342049 2.522182 2.518776 0.000000 2.943350 3.983988 5.525000 4.296700 4.707817 6.058587 5.757567 4.004494 6.825320 7.288812 2.831347 2.705179 3.756677 2.773594 3.608947 2.179763 4.422698 4.375164 1.095399 3.443478 2.177703 3.924069 3.441723 4.399383 3.366704 5.680750 5.089689 5.445218 6.911930 5.447256 5.402744 4.852510 3.884061 7.595010 6.309608 7.444592 7.752856 7.840607 7.653379 4.358041 4.110536 5.341214 5.269503 0.000000 4.499808 2.535744 5.788710 5.395003 5.661774 6.644104 4.884863 5.750442 8.019486 5.923575 4.901368 4.152506 6.305248 2.682833 5.138729 2.166338 6.976834 6.489173 3.433974 1.095111 3.921925 2.188490 3.448811 6.249332 4.467994 6.726820 5.165542 6.289394 6.932447 4.365212 4.253802 6.364487 6.421843 8.534982 8.067530 8.717598 6.565873 6.679890 5.617814 7.026193 5.026890 8.069519 7.304415 4.334495 0.000000 4.708642 5.779454 5.163694 4.384981 5.493242 5.082083 5.450274 5.389111 5.891667 6.895621 5.116671 5.109604 6.037424 4.725310 6.072096 3.446565 6.837388 6.866435 2.176116 3.922818 1.095650 3.444257 2.180057 4.282831 3.475049 6.351696 5.971467 4.128940 5.798187 4.817649 5.568609 6.447663 5.136273 6.872941 5.569538 6.184131 7.593931 7.113682 7.319074 6.393467 6.428307 7.674958 7.719557 2.507348 5.017394 0.000000 5.801350 4.912088 5.398321 5.431968 6.300553 5.720231 4.463423 6.771197 7.198744 5.371964 6.498528 6.015806 7.884971 4.686334 7.110051 3.447333 8.722998 8.393533 3.924367 2.175066 3.443879 1.095659 2.181353 6.138601 4.521554 7.270093 6.003837 5.149038 5.768539 3.488052 4.413732 7.635085 7.234665 7.853493 7.466911 7.626988 6.320700 5.747193 5.090547 8.440648 7.076729 9.784904 9.253490 5.019728 2.526471 4.349423 0.000000 5.885622 6.129651 5.086546 4.967121 6.234141 4.870770 4.796330 6.625234 6.098957 5.941787 6.579133 6.369322 7.776710 5.430477 7.462167 3.931787 8.662409 8.535299 3.441291 3.440242 2.180711 2.182457 1.096032 5.236621 4.071225 7.108896 6.376119 3.922549 5.123363 3.792632 5.107041 7.673903 6.704579 7.005927 6.234396 6.283040 6.889567 6.021425 6.094098 8.184054 7.614757 9.619470 9.412213 4.346881 4.357518 2.511237 2.512933 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3619490 0.1631250 0.1331082</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="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= 17766 NPrTT= 89811 LenC2= 15567 LenP2D= 48140.</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= 280 RedAO= T EigKep= 6.91D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 271 271 271 271 271 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">-980.512093312663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.667487056959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155393744296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.812802295413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145315238454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.873715822972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.939086472441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.690787613110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.817071790138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.937285288721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246497675610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.948042716553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010757427832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.950834524986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002791808433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.951078848108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244323122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.951091133256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012285147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.950990026315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101106941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.950994882084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004855769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.950992270681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002611403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.950996293206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004022525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.950996466693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.950996469728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.950996469873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.950996469940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-980.950996470</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.776970034406e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.209695953272e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.288034904041e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257206 IEndB=      257206 NGot=   402653184 MDV=   402491299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491299 LenY=   402412458</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.57388176e-01 -1.04233605e-01 1.41768572e+00</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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011526100 0.026835695 -0.018921643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011519843 0.001159129 -0.044706620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006231201 -0.003788057 0.002518110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005379289 -0.016162062 -0.001781922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012315781 0.001412218 -0.010805029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005537332 -0.004125182 0.016428544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016655613 -0.012229402 -0.001564063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019396748 -0.023675792 0.011145972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001664897 0.007887565 0.010176536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010060500 0.004882956 -0.008750613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004397106 -0.015066619 0.004301359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003500882 0.003008653 0.008458007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016535626 -0.011526450 0.010302536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025168268 0.014759814 -0.001161147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007032269 0.004632967 0.001262292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037923535 -0.029880641 -0.008586033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005498789 -0.004721798 0.004176422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013183477 0.005004232 0.005475199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009576946 0.002544165 0.030657549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021397781 0.021772276 -0.014557775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001405292 -0.000450878 0.014096709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005849470 0.006552659 -0.009262573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009240629 0.006440724 0.008012818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002265804 0.002952865 0.007580136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008880213 0.009638268 -0.006006869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003209813 -0.004024703 0.003139875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004853794 -0.001035599 -0.005992770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004678538 0.012409429 -0.008042090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005577358 -0.002563097 -0.005288447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007051675 0.010663243 -0.007836248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008544389 -0.004620097 0.001140406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003458261 -0.008678894 -0.000330888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007510994 0.001759768 0.006609038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001065343 -0.006169492 0.000934789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006803153 0.000844922 0.000734272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003570367 0.005564643 0.003396730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000412094 -0.003197549 0.005161971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004369235 0.004847854 0.002024994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001947083 -0.001542508 -0.006653492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004719341 -0.004177389 -0.001261838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000927280 0.005723198 -0.001765019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003657162 -0.004264207 0.003068197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005306898 0.002498368 0.002168101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007218688 -0.005509221 -0.001143335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005988912 -0.004267413 -0.005041536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001147004 0.000076484 0.006641170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003820887 0.004103513 -0.003352097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004789302 0.003701443 0.003200317</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044706620</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010310320</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">-980.988285532019</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988296689328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011157309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988296534312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000155016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988296741132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988296756635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988296760809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988296761111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988296761127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988296761145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-980.988296761</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.759069516616e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.083400728571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.226095901041e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257206 IEndB=      257206 NGot=   402653184 MDV=   402491299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402491299 LenY=   402412458</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="280">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-18.796920 -18.748862 -13.979177 -9.986449 -9.976828 -9.960580 -9.919422 -9.918646 -9.918621 -9.916968 -9.915044 -9.914706 -9.914071 -9.913773 -9.913206 -9.912891 -9.910887 -9.910504 -9.909802 -9.907925 -9.897940 -9.879979 -9.876650 -0.974721 -0.942352 -0.827052 -0.785767 -0.781801 -0.722162 -0.703730 -0.685970 -0.680862 -0.680050 -0.674856 -0.650801 -0.607781 -0.593361 -0.559983 -0.557072 -0.552916 -0.546601 -0.528423 -0.507513 -0.499249 -0.486654 -0.464170 -0.436974 -0.435939 -0.430116 -0.419931 -0.414333 -0.408748 -0.406594 -0.396697 -0.390598 -0.388980 -0.379968 -0.377392 -0.376411 -0.362188 -0.355935 -0.350625 -0.344859 -0.336326 -0.332894 -0.326436 -0.320363 -0.319696 -0.317684 -0.309932 -0.306278 -0.305074 -0.302707 -0.301341 -0.289048 -0.283706 -0.278973 -0.276763 -0.236438 -0.233114 -0.230705 -0.203710 -0.196643 -0.153864 -0.096334 -0.048708 -0.043441 -0.034185 0.001756 0.045905 0.072997 0.081417 0.086802 0.091327 0.092062 0.099159 0.102234 0.107152 0.113469 0.117629 0.120928 0.123910 0.128476 0.130314 0.136066 0.140906 0.143064 0.147369 0.151258 0.155360 0.156562 0.161300 0.165279 0.170664 0.176899 0.181512 0.184212 0.189067 0.191221 0.191780 0.196425 0.200120 0.204154 0.210323 0.213794 0.217876 0.222178 0.223732 0.233283 0.237175 0.246347 0.251889 0.260375 0.263981 0.267826 0.271901 0.279358 0.283425 0.290637 0.291946 0.303345 0.304493 0.310088 0.317030 0.320504 0.323688 0.329528 0.337115 0.341043 0.346343 0.354076 0.357856 0.363759 0.365709 0.367194 0.375014 0.378856 0.382769 0.384510 0.389891 0.391059 0.396893 0.399335 0.408907 0.414643 0.419021 0.421042 0.429800 0.434616 0.440265 0.443462 0.446262 0.450742 0.467942 0.473590 0.478016 0.485247 0.491535 0.494444 0.502202 0.510998 0.514317 0.530767 0.533914 0.539146 0.555239 0.562371 0.571696 0.591537 0.604167 0.611500 0.613954 0.627989 0.645116 0.655027 0.667506 0.686318 0.692720 0.710959 0.726612 0.755354 0.769905 0.812757 0.819235 0.835084 0.850332 0.864851 0.874562 0.888981 0.897110 0.902067 0.907349 0.920458 0.927048 0.931440 0.949640 0.950102 0.953962 0.967007 0.981554 0.990237 0.993912 1.007164 1.015567 1.033466 1.047305 1.063179 1.080542 1.087698 1.091419 1.099459 1.102617 1.113556 1.122972 1.129257 1.143558 1.148482 1.162225 1.172400 1.189776 1.207379 1.214052 1.237555 1.249942 1.274879 1.282820 1.319817 1.336101 1.343896 1.385813 1.401643 1.456868 1.474365 1.501787 1.550686 1.682009 1.820609 22.265022 22.412007 22.489301 22.517537 22.533298 22.551517 22.554376 22.564922 22.573013 22.609480 22.616887 22.644381 22.653488 22.656306 22.674320 22.682091 22.690489 22.690875 22.769454 22.777087 31.559788 41.550988 41.572073</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">29.115637 29.117097 22.049590 15.954968 15.955363 15.958879 15.952425 15.953487 15.955755 15.956092 15.954204 15.954209 15.954642 15.955724 15.959104 15.955709 15.957989 15.954478 15.958916 15.955616 15.956236 15.957170 15.957080 2.518054 2.610258 1.706969 1.561700 1.506909 1.519409 1.639700 1.627542 1.621629 1.397024 1.668357 1.528842 1.552814 1.630245 1.501650 1.512184 1.383960 1.523272 1.465747 1.404817 1.336396 1.275791 1.346602 1.189951 1.291310 1.336816 1.165158 1.275082 1.183894 1.433635 1.252717 1.139175 1.235850 1.180116 1.074551 1.184331 1.867667 1.433278 1.299136 1.204930 1.364005 1.247351 1.246377 1.374023 1.242353 1.315970 1.535152 1.300956 1.362424 1.268559 1.209059 1.680029 1.434380 1.489354 1.376681 1.239714 1.152796 1.389315 1.798085 2.244235 1.694820 1.790725 1.430911 1.402016 1.585241 1.740540 2.093950 1.150465 1.239921 1.016290 1.499826 1.429564 1.238816 1.092253 1.700213 1.254634 1.253263 1.428705 1.205599 1.224917 1.179696 1.227384 1.193217 1.253935 1.051724 1.319298 1.305793 1.263515 1.311070 1.513578 1.132887 1.413178 1.204578 1.221881 1.239884 1.161392 1.750178 1.336948 1.228353 1.298329 1.211134 1.235212 1.222226 1.315545 1.254112 1.241567 1.296687 1.362694 1.312014 1.402071 1.330275 1.418205 1.541056 1.734158 1.477686 1.659226 1.520841 1.599050 1.351955 1.549641 1.508010 1.715647 1.843145 1.666490 1.610154 1.655004 1.977987 1.822432 1.753699 1.860087 1.943890 1.586291 1.764027 1.781886 1.929706 1.581251 1.749805 1.732072 1.889971 2.118189 2.052396 1.736824 1.957892 1.949966 2.019009 2.117209 1.796720 1.886763 2.027652 2.286784 2.067582 1.901883 1.921269 2.134576 2.006266 1.971404 2.206760 2.031072 2.285592 2.260025 1.968532 1.998132 2.030535 1.968290 1.979130 1.946320 2.251164 2.149116 3.351159 3.263624 1.969175 1.861062 2.164217 2.069749 2.570043 2.743367 2.709957 2.276891 2.264158 2.511670 2.458303 2.353256 2.667529 2.614573 2.845035 2.827665 2.947128 2.897545 2.931171 2.838456 2.816956 2.866670 2.937118 2.747717 2.936372 2.915383 2.874265 2.877119 2.924696 2.868673 2.954640 2.931130 2.846251 2.674360 2.743279 2.835704 2.642020 2.762078 2.718503 2.701116 2.708301 2.619406 2.627110 2.569628 2.710199 2.850876 2.729351 2.773340 2.665517 2.788117 2.701751 2.728503 2.747748 2.823481 2.848335 2.836367 2.830833 2.871176 3.084821 3.051613 2.927776 3.846728 5.167719 5.427091 57.410703 57.405926 57.404365 57.411612 57.406103 57.406016 57.407572 57.410578 57.405233 57.400569 57.403156 57.379520 57.391615 57.384435 57.392752 57.388078 57.395667 57.392679 57.380630 57.384237 80.071658 105.844129 105.841191</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.759069516616D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12137.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T12:55:13.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.247642 -0.182962 -0.048023 -0.308201 -0.470076 -0.327509 -0.318858 -0.336696 -0.752534 -0.747166 0.244815 0.172118 -0.380801 -0.017438 -0.356400 0.321442 -0.246549 -0.251422 -0.362601 -0.369730 -0.248114 -0.237742 -0.248288 0.197553 0.222869 0.216666 0.227565 0.193467 0.226306 0.187592 0.216336 0.222722 0.203397 0.230762 0.233613 0.212068 0.232659 0.221932 0.215860 0.263220 0.256633 0.233200 0.236854 0.264883 0.288240 0.238353 0.238273 0.239355</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="280">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="280">1.13232 0.85934 0.94271 0.91589 1.03259 1.14515 1.25349 0.23923 0.32226 0.42667 1.13255 0.85913 0.97609 0.87724 1.19220 1.12552 1.04082 0.40670 0.37545 0.23239 1.15943 0.83086 0.83001 0.77345 0.91349 1.19012 0.89610 0.07935 0.38975 0.04494 1.17433 0.81417 0.73011 0.64870 0.80433 0.91375 0.91233 0.03226 0.16183 0.15776 1.17428 0.81412 0.72532 0.63080 0.84813 0.89878 0.92202 0.05851 0.15243 0.19860 1.17436 0.81424 0.73389 0.61364 0.88187 0.88221 0.85645 0.14384 0.15087 0.06998 1.17435 0.81423 0.73351 0.62239 0.91306 0.90096 0.80781 0.12220 0.16773 0.06486 1.17443 0.81412 0.74564 0.63501 0.89048 0.78045 0.90716 0.09823 0.09344 0.16146 1.17426 0.81434 0.72734 0.67612 0.91265 0.90200 0.88805 0.22246 0.19135 0.16702 1.17426 0.81433 0.72680 0.67631 0.88424 0.91866 0.90079 0.15994 0.22515 0.19816 1.17445 0.81378 0.77242 0.34582 0.76958 0.90957 0.85175 -0.00293 -0.01472 0.11786 1.17429 0.81384 0.74648 0.47110 0.91854 0.86530 0.83986 -0.07817 -0.01327 0.12637 1.17430 0.81410 0.74569 0.53219 0.91477 0.88436 0.84214 0.01106 0.21078 0.23640 1.17460 0.81367 0.78694 0.42186 0.85178 0.78073 0.83872 0.10912 0.13921 0.08677 1.17442 0.81398 0.75627 0.55499 0.90818 0.87742 0.81501 0.04723 0.20356 0.19165 1.17438 0.81388 0.75612 0.44795 0.86835 0.81279 0.91953 -0.01857 0.13588 -0.27078 1.17443 0.81408 0.75563 0.54714 0.91781 0.86537 0.81360 0.04409 0.11638 0.17809 1.17437 0.81416 0.75074 0.53353 0.93740 0.85799 0.82261 0.14950 0.06646 0.14924 1.17440 0.81394 0.75499 0.57586 0.87943 0.79984 0.92400 0.16409 0.16948 0.09257 1.17440 0.81400 0.75484 0.56482 0.86553 0.78037 0.95743 0.08880 0.16813 0.20086 1.17441 0.81413 0.75439 0.52643 0.86523 0.80416 0.93859 0.05152 0.16790 0.14929 1.17441 0.81414 0.75410 0.53657 0.88219 0.80397 0.92022 0.14308 0.20095 0.00653 1.17444 0.81414 0.75777 0.53615 0.87922 0.79761 0.91686 0.15821 0.20967 -0.00909 0.51789 0.29703 0.51175 0.24398 0.50923 0.27900 0.51166 0.27164 0.51247 0.30303 0.51812 0.27797 0.51242 0.29361 0.51806 0.27221 0.51444 0.26351 0.51388 0.28715 0.50906 0.26275 0.51290 0.28155 0.50959 0.28469 0.50919 0.26496 0.51263 0.28187 0.50950 0.28384 0.51648 0.23055 0.51263 0.22302 0.51575 0.25636 0.51520 0.25145 0.51491 0.23796 0.51105 0.21747 0.51576 0.25566 0.51561 0.25390 0.51571 0.25304</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.269653 -0.218108 -0.107506 -0.349576 -0.422992 -0.321344 -0.321108 -0.300425 -0.675603 -0.678633 0.262431 0.135652 -0.365795 -0.003385 -0.342710 0.360501 -0.226612 -0.256000 -0.348621 -0.369204 -0.246052 -0.236154 -0.234985 0.185075 0.244270 0.211772 0.216704 0.184500 0.203910 0.193961 0.209728 0.222048 0.198967 0.228183 0.205554 0.205725 0.225841 0.205502 0.206657 0.252971 0.264355 0.227888 0.233348 0.247124 0.271486 0.228580 0.230492 0.231245</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.56863247e-01 -4.88667538e-01 1.53900506e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4154 -1.2421 3.9118</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3414</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.0374 -133.0855 -141.2077</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.3085 9.8681 -0.5505</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0728 2.0247 -6.0975 -12.3085 9.8681 -0.5505</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">80.5949 -15.0009 26.2591 5.3386 13.8255 27.5830 -26.0474 -4.0223 15.3659 -2.9708</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7062.0524 -2723.4881 -1503.4632 -257.1772 315.0855 -251.9394 329.6240 348.0862 374.7656 -1708.0946 -1573.5890 -673.9188 75.0541 143.4403 -103.9204</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-980.9882968</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.867E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.82E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.0280457,1.5052914,-4.5333371,-9.1510605,7.3366565,-0.4093071</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H25N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5568632 -0.4886675 1.5390051</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.90945839"
                        y3="-1.15518066"
                        z3="0.02577264">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000040095 -0.000037769 0.000041468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014393 -0.000025540 0.000002169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012938 0.000050185 -0.000009737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015558 -0.000023691 -0.000018880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000014848 0.000022256 0.000014386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010531 -0.000006410 -0.000004471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011018 -0.000036423 0.000040185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024142 0.000037559 -0.000015279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017485 -0.000007913 0.000009113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004525 0.000003054 -0.000049671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000841 0.000007128 -0.000014101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000086048 -0.000005858 -0.000031852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000024136 0.000008016 -0.000004408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000083963 0.000031464 0.000022494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000033735 -0.000005354 0.000025050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007658 -0.000026957 -0.000023675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004499 0.000005281 -0.000003118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007793 0.000006469 0.000002919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015696 0.000021108 0.000034781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000022341 0.000008078 0.000004413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005193 -0.000002850 -0.000013059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012988 0.000000630 -0.000000920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002733 -0.000008487 0.000000651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000015463 -0.000005453 -0.000005668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000016123 0.000002156 0.000012261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005655 -0.000002995 0.000013634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000015162 -0.000010685 0.000010947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006680 -0.000006449 -0.000001917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005153 0.000006677 0.000004724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005419 0.000011050 -0.000009692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000021888 0.000008148 0.000003408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001104 -0.000002377 -0.000009673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000015041 -0.000013190 -0.000008606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001755 0.000006121 0.000003035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000005149 0.000009445 -0.000012057</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000002258 0.000003426 -0.000004674</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000004944 0.000000062 -0.000002927</array>
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                        z3="-2.57031776"/>
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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
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                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
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                  <bond atomRefs2="a7 a31" order="S"/>
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                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
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                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NO2/c1-3-21(4-2)15-10-16-23-19-14-9-8-13-18(19)20(22)17-11-6-5-7-12-17/h5-9,11-14H,3-4,10,15-16H2,1-2H3">
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         </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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000025264</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-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(C20H25NO2)]</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">
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                        x3="-2.23963"
                        y3="3.77519"
                        z3="0.67014"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</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/C20H25NO2/c1-3-21(4-2)15-10-16-23-19-14-9-8-13-18(19)20(22)17-11-6-5-7-12-17/h5-9,11-14H,3-4,10,15-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,23,21,22,18,17,5,19,20,15,13,4,8,16,12,11,14,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s6;s7;s1;s11;s11;s2s12;s12;s14;s13;s15s17;s16;s16;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s17;s18;s19;s20;s21;s22;s23;/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-14772.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=000025264-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000025264</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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000259 0.000055 0.096760 0.024859</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">-9.279783e-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">1900.4095501128</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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="0.909458"
                                 y3="-1.155181"
                                 z3="0.025773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.386881"
                                 y3="1.394545"
                                 z3="-2.570318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.390156"
                                 y3="-1.173165"
                                 z3="0.419192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.976895"
                                 y3="-1.180231"
                                 z3="0.886989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.178548"
                                 y3="-2.355825"
                                 z3="0.283841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.319483"
                                 y3="-0.56641"
                                 z3="1.41113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.525594"
                                 y3="-0.558566"
                                 z3="-0.932862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.301932"
                                 y3="-2.343155"
                                 z3="0.668045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.619973"
                                 y3="-1.497393"
                                 z3="2.60173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.769578"
                                 y3="-1.052901"
                                 z3="-1.694962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.290458"
                                 y3="-0.966606"
                                 z3="0.142275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.839715"
                                 y3="0.139674"
                                 z3="-0.575465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.141868"
                                 y3="-1.835142"
                                 z3="0.872214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.012074"
                                 y3="1.099472"
                                 z3="-1.392293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.246418"
                                 y3="0.307761"
                                 z3="-0.591621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.812378"
                                 y3="1.774293"
                                 z3="-0.792942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.536975"
                                 y3="-1.616854"
                                 z3="0.872116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.098454"
                                 y3="-0.551018"
                                 z3="0.133705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.649899"
                                 y3="1.907151"
                                 z3="0.610767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.137197"
                                 y3="2.372284"
                                 z3="-1.663723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.441162"
                                 y3="2.632875"
                                 z3="1.135025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.238204"
                                 y3="3.078792"
                                 z3="-1.139642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.390413"
                                 y3="3.215136"
                                 z3="0.262148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.975304"
                                 y3="-1.285831"
                                 z3="1.988601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.459102"
                                 y3="-0.22048"
                                 z3="0.654729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.628033"
                                 y3="-3.307216"
                                 z3="0.627401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.25366"
                                 y3="-2.345602"
                                 z3="-0.819368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.932453"
                                 y3="0.41681"
                                 z3="1.784582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.270469"
                                 y3="-0.349602"
                                 z3="0.89129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.532399"
                                 y3="0.559166"
                                 z3="-0.869334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.625578"
                                 y3="-0.823543"
                                 z3="-1.517221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.814147"
                                 y3="-3.255191"
                                 z3="0.300118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.436445"
                                 y3="-2.273287"
                                 z3="1.76826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.054705"
                                 y3="-2.44534"
                                 z3="2.239628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.708802"
                                 y3="-1.739902"
                                 z3="3.178706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.3368"
                                 y3="-1.019565"
                                 z3="3.295853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.738637"
                                 y3="-2.151575"
                                 z3="-1.798569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.708175"
                                 y3="-0.788019"
                                 z3="-1.174815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.808395"
                                 y3="-0.601336"
                                 z3="-2.704099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.730659"
                                 y3="-2.682428"
                                 z3="1.427825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.6560"
                                 y3="1.131352"
                                 z3="-1.185915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.184591"
                                 y3="-2.292711"
                                 z3="1.441951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.181376"
                                 y3="-0.393239"
                                 z3="0.121852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.388333"
                                 y3="1.461307"
                                 z3="1.285924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.015937"
                                 y3="2.276871"
                                 z3="-2.743869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.551592"
                                 y3="2.746853"
                                 z3="2.219121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.971464"
                                 y3="3.531178"
                                 z3="-1.816505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.239629"
                                 y3="3.775194"
                                 z3="0.670135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO2/c1-3-21(4-2)15-10-16-23-19-14-9-8-13-18(19)20(22)17-11-6-5-7-12-17/h5-9,11-14H,3-4,10,15-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,23,21,22,18,17,5,19,20,15,13,4,8,16,12,11,14,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s6;s7;s1;s11;s11;s2s12;s12;s14;s13;s15s17;s16;s16;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.758628 5.341852 4.385295 4.685312 3.633690 2.518192 2.494543 6.905161 7.092655 5.282183 6.092030 6.037678 1.796689 1.784142 0.000000 2.759530 5.720580 6.384324 4.970932 4.086229 7.360864 7.016006 2.567311 7.537516 8.286176 2.188712 3.462560 1.093476 4.772022 3.913683 5.336101 2.169571 3.438620 5.105035 6.582734 6.196663 7.452209 7.288573 4.940753 4.920667 4.475403 4.586734 7.357283 8.351527 7.416924 6.388899 2.296258 2.355145 7.831164 6.739481 8.446214 8.153638 9.031968 8.845399 0.000000 4.553350 2.671094 8.522194 7.323636 6.954318 9.496649 8.358130 5.870884 10.358582 9.688736 3.429476 2.157537 3.915173 2.652160 1.095100 3.916788 3.435447 2.183468 4.458562 4.974229 5.798482 6.207762 6.557298 7.739155 6.527625 7.904307 6.866414 9.115698 10.249039 8.214469 7.546705 6.017465 6.174412 10.900682 9.862248 11.161037 9.970565 10.540409 9.740732 5.008342 0.000000 4.645029 6.125467 8.707796 7.268595 6.467978 9.659632 9.193167 4.943868 9.904902 10.510130 3.438563 3.935087 2.169490 5.441021 3.431915 6.375854 1.095856 2.180005 6.236436 7.728442 7.483629 8.761847 8.657886 7.250981 7.003750 6.935745 6.824034 9.517321 10.648342 9.458391 8.480206 4.618542 4.759385 10.271454 9.078235 10.759067 10.439892 11.303270 10.950354 2.484726 4.348482 0.000000 5.327561 4.984189 9.607857 8.231778 7.618823 10.581128 9.765502 6.218389 11.137239 11.120223 3.932990 3.454988 3.446844 4.680160 2.178189 5.861841 2.182701 1.094420 6.010663 7.124659 7.351319 8.288337 8.388805 8.415040 7.660986 8.350671 7.744506 10.281556 11.477748 9.810553 8.968509 6.085203 6.264940 11.616609 10.439036 11.963902 11.226150 11.966563 11.349201 4.342050 2.522182 2.518777 0.000000 2.943350 3.983988 5.525000 4.296700 4.707817 6.058587 5.757567 4.004494 6.825320 7.288813 2.831347 2.705179 3.756676 2.773594 3.608946 2.179763 4.422698 4.375164 1.095399 3.443478 2.177704 3.924070 3.441724 4.399384 3.366705 5.680751 5.089689 5.445218 6.911930 5.447256 5.402744 4.852510 3.884061 7.595010 6.309608 7.444592 7.752856 7.840608 7.653379 4.358040 4.110536 5.341214 5.269503 0.000000 4.499809 2.535743 5.788711 5.395004 5.661775 6.644105 4.884863 5.750443 8.019486 5.923575 4.901369 4.152506 6.305248 2.682832 5.138729 2.166338 6.976835 6.489173 3.433975 1.095111 3.921925 2.188491 3.448811 6.249333 4.467994 6.726821 5.165543 6.289394 6.932448 4.365213 4.253802 6.364488 6.421843 8.534983 8.067530 8.717599 6.565874 6.679891 5.617814 7.026193 5.026890 8.069520 7.304415 4.334495 0.000000 4.708642 5.779454 5.163694 4.384980 5.493242 5.082083 5.450273 5.389111 5.891667 6.895621 5.116670 5.109604 6.037424 4.725310 6.072095 3.446565 6.837388 6.866435 2.176116 3.922818 1.095650 3.444257 2.180058 4.282830 3.475048 6.351697 5.971467 4.128940 5.798187 4.817649 5.568608 6.447662 5.136273 6.872941 5.569538 6.184131 7.593930 7.113682 7.319073 6.393466 6.428307 7.674959 7.719558 2.507348 5.017394 0.000000 5.801350 4.912088 5.398321 5.431969 6.300553 5.720231 4.463424 6.771197 7.198745 5.371964 6.498527 6.015806 7.884971 4.686334 7.110050 3.447333 8.722998 8.393532 3.924367 2.175066 3.443879 1.095658 2.181353 6.138601 4.521554 7.270093 6.003838 5.149038 5.768539 3.488052 4.413732 7.635085 7.234665 7.853493 7.466911 7.626988 6.320700 5.747194 5.090547 8.440648 7.076729 9.784904 9.253490 5.019728 2.526470 4.349423 0.000000 5.885622 6.129651 5.086545 4.967121 6.234141 4.870769 4.796330 6.625234 6.098957 5.941787 6.579133 6.369322 7.776710 5.430477 7.462166 3.931787 8.662410 8.535299 3.441291 3.440243 2.180711 2.182457 1.096032 5.236621 4.071225 7.108896 6.376119 3.922549 5.123362 3.792632 5.107041 7.673902 6.704579 7.005926 6.234395 6.283039 6.889567 6.021425 6.094098 8.184054 7.614757 9.619471 9.412214 4.346881 4.357519 2.511237 2.512933 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H25NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.921131"
                                 y3="-1.142832"
                                 z3="-0.354452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.833398"
                                 y3="2.048815"
                                 z3="-1.61151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.385786"
                                 y3="-0.852237"
                                 z3="-0.266106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.030315"
                                 y3="-1.194922"
                                 z3="0.245222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.265273"
                                 y3="-2.116053"
                                 z3="-0.729147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.361462"
                                 y3="-0.589468"
                                 z3="0.82694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.340585"
                                 y3="0.256147"
                                 z3="-1.262884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.166653"
                                 y3="-2.415003"
                                 z3="-0.282144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.846638"
                                 y3="-1.87616"
                                 z3="1.52234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.535992"
                                 y3="0.238967"
                                 z3="-2.234155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.293913"
                                 y3="-1.16503"
                                 z3="-0.087487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.99201"
                                 y3="0.068577"
                                 z3="-0.265145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.002099"
                                 y3="-2.336964"
                                 z3="0.282795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.322783"
                                 y3="1.3555"
                                 z3="-0.676695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.40194"
                                 y3="0.077197"
                                 z3="-0.126042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.122795"
                                 y3="1.864171"
                                 z3="0.068395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.402644"
                                 y3="-2.287606"
                                 z3="0.456026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.111927"
                                 y3="-1.084081"
                                 z3="0.243983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.832157"
                                 y3="1.449696"
                                 z3="1.394362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.311149"
                                 y3="2.855217"
                                 z3="-0.545286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.248815"
                                 y3="2.022749"
                                 z3="2.097957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.781097"
                                 y3="3.411869"
                                 z3="0.149817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.061096"
                                 y3="3.000228"
                                 z3="1.476062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.145824"
                                 y3="-1.725628"
                                 z3="1.209437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.42244"
                                 y3="-0.283008"
                                 z3="0.450349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.815786"
                                 y3="-3.07154"
                                 z3="-0.825029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.229619"
                                 y3="-1.663873"
                                 z3="-1.737651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.941692"
                                 y3="0.119208"
                                 z3="1.586908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.237528"
                                 y3="-0.084507"
                                 z3="0.380694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.270925"
                                 y3="1.252066"
                                 z3="-0.756227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.409132"
                                 y3="0.147863"
                                 z3="-1.848021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.643934"
                                 y3="-3.157519"
                                 z3="-0.953274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.196167"
                                 y3="-2.799282"
                                 z3="0.759444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.312259"
                                 y3="-2.551987"
                                 z3="0.783985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.01765"
                                 y3="-2.422819"
                                 z3="2.008023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.591447"
                                 y3="-1.636538"
                                 z3="2.304522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.576316"
                                 y3="-0.726355"
                                 z3="-2.768294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.499368"
                                 y3="0.376616"
                                 z3="-1.710094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.440993"
                                 y3="1.053012"
                                 z3="-2.977176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.476237"
                                 y3="-3.285112"
                                 z3="0.424836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.928272"
                                 y3="1.019136"
                                 z3="-0.313046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.938743"
                                 y3="-3.198671"
                                 z3="0.744918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.199376"
                                 y3="-1.051771"
                                 z3="0.363004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.46495"
                                 y3="0.69731"
                                 z3="1.877464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.563189"
                                 y3="3.177359"
                                 z3="-1.561145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.457497"
                                 y3="1.711407"
                                 z3="3.127504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.408102"
                                 y3="4.170343"
                                 z3="-0.331899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.902808"
                                 y3="3.441901"
                                 z3="2.02171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NO2/c1-3-21(4-2)15-10-16-23-19-14-9-8-13-18(19)20(22)17-11-6-5-7-12-17/h5-9,11-14H,3-4,10,15-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,23,21,22,18,17,5,19,20,15,13,4,8,16,12,11,14,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s6;s7;s1;s11;s11;s2s12;s12;s14;s13;s15s17;s16;s16;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3619490 0.1631251 0.1331082</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= 17766 NPrTT= 89811 LenC2= 15567 LenP2D= 48140.</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= 280 RedAO= T EigKep= 6.91D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 271 271 271 271 271 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">-980.572969047590</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.714621614350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141652566761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.809938086675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095316472325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.560498176623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.249439910052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.853271228581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.292773051958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.971637844426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118366615844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.986216681475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014578837049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.987920907458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001704225983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988155788920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234881462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988168347873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012558953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988251393314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083045441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988255877440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004484125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988251990095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003887345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988257353198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005363103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988257598712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988257604462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988257604560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988257604610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-980.988257604597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-980.988257605</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.759071520976e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.083400890035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.226095930220e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257674 IEndB=      257674 NGot=   402653184 MDV=   402490831</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402490831 LenY=   402411990</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 402652420 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.65D-14 1.00D-09 XBig12= 4.75D+02 9.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.38D+02 1.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.76D-01 5.22D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.73D-04 7.70D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.99D-08 1.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.05D-12 8.42D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.22D-15 3.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 663 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 230.05 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">284.147 -32.904 226.746 -11.446 -20.039 179.247</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">473.828 -55.469 417.781 -38.716 -70.584 355.880</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">PT8690.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T13:31:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.79693 -18.74886 -13.97919 -9.98645 -9.97683 -9.96058 -9.91941 -9.91865 -9.91861 -9.91696 -9.91504 -9.91470 -9.91406 -9.91377 -9.91321 -9.91288 -9.91089 -9.91050 -9.90980 -9.90792 -9.89794 -9.87998 -9.87665 -0.97472 -0.94235 -0.82706 -0.78576 -0.78179 -0.72216 -0.70373 -0.68597 -0.68086 -0.68005 -0.67485 -0.65080 -0.60778 -0.59336 -0.55998 -0.55707 -0.55292 -0.54660 -0.52842 -0.50751 -0.49925 -0.48665 -0.46416 -0.43697 -0.43594 -0.43012 -0.41993 -0.41433 -0.40875 -0.40659 -0.39670 -0.39060 -0.38898 -0.37997 -0.37739 -0.37641 -0.36218 -0.35593 -0.35062 -0.34486 -0.33633 -0.33289 -0.32644 -0.32036 -0.31969 -0.31768 -0.30993 -0.30628 -0.30508 -0.30271 -0.30134 -0.28905 -0.28370 -0.27898 -0.27677 -0.23644 -0.23311 -0.23071 -0.20371 -0.19664 -0.15388</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.09633 -0.04870 -0.04344 -0.03418 0.00175 0.04590 0.07300 0.08142 0.08680 0.09134 0.09207 0.09917 0.10224 0.10715 0.11347 0.11763 0.12092 0.12392 0.12847 0.13031 0.13606 0.14092 0.14306 0.14737 0.15126 0.15535 0.15656 0.16130 0.16528 0.17065 0.17689 0.18150 0.18420 0.18906 0.19121 0.19178 0.19642 0.20010 0.20413 0.21032 0.21379 0.21787 0.22218 0.22373 0.23329 0.23717 0.24635 0.25188 0.26037 0.26396 0.26783 0.27190 0.27936 0.28344 0.29064 0.29197 0.30333 0.30444 0.31008 0.31699 0.32051 0.32369 0.32951 0.33712 0.34103 0.34639 0.35408 0.35787 0.36377 0.36572 0.36719 0.37503 0.37886 0.38278 0.38455 0.38989 0.39106 0.39688 0.39935 0.40891 0.41468 0.41902 0.42105 0.42982 0.43461 0.44027 0.44348 0.44628 0.45074 0.46794 0.47360 0.47804 0.48522 0.49153 0.49447 0.50220 0.51099 0.51433 0.53077 0.53384 0.53913 0.55522 0.56237 0.57169 0.59157 0.60417 0.61152 0.61395 0.62800 0.64512 0.65502 0.66745 0.68628 0.69274 0.71095 0.72663 0.75538 0.76985 0.81276 0.81927 0.83507 0.85032 0.86487 0.87457 0.88899 0.89710 0.90207 0.90735 0.92046 0.92705 0.93143 0.94964 0.95011 0.95397 0.96701 0.98156 0.99024 0.99393 1.00716 1.01556 1.03347 1.04730 1.06317 1.08054 1.08771 1.09141 1.09945 1.10261 1.11357 1.12297 1.12925 1.14355 1.14849 1.16221 1.17242 1.18979 1.20737 1.21405 1.23756 1.24994 1.27488 1.28281 1.31979 1.33609 1.34389 1.38582 1.40165 1.45688 1.47436 1.50181 1.55067 1.68201 1.82061 22.26503 22.41201 22.48930 22.51754 22.53330 22.55153 22.55438 22.56492 22.57302 22.60948 22.61689 22.64438 22.65349 22.65631 22.67433 22.68209 22.69049 22.69088 22.76946 22.77709 31.55977 41.55099 41.57207</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 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.269638 -0.218096 -0.107498 -0.349255 -0.423227 -0.321345 -0.321332 -0.300284 -0.675603 -0.678596 0.262162 0.135728 -0.365613 -0.003479 -0.342690 0.360384 -0.226597 -0.255966 -0.348393 -0.369007 -0.246097 -0.236149 -0.234966 0.185002 0.244196 0.211799 0.216747 0.184503 0.203907 0.193998 0.209782 0.222038 0.198931 0.228188 0.205559 0.205715 0.225846 0.205505 0.206673 0.252913 0.264341 0.227896 0.233330 0.246932 0.271475 0.228554 0.230479 0.231247</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.269638 -0.218096 -0.107498 0.079943 0.005319 0.067065 0.082448 0.120685 -0.036141 -0.040571 0.262162 0.135728 -0.112700 -0.003479 -0.078349 0.360384 0.001298 -0.022637 -0.101461 -0.097532 -0.017543 -0.005670 -0.003719</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">-7.41452796e-01 -9.92766628e-01 1.17580982e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.84147118e+02 -3.29036790e+01 2.26746349e+02 -1.14464598e+01 -2.00390107e+01 1.79246862e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.2278 -8.8387 -0.0008 -0.0003 0.0001 5.5683 11.6194 15.4150 30.3567</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">5.1213 14.6862 30.3147 41.1135 46.1163 71.0039 73.5105 79.5127 84.9678 97.2232 111.5329 143.4933 173.7321 175.4568 198.2240 215.3065 233.9071 252.4349 261.0004 278.0913 293.0795 307.8531 346.0476 383.4558 399.9280 404.0058 414.4397 434.5417 455.6292 470.8333 504.1816 513.0378 572.2768 602.5716 612.9387 632.0739 684.1275 701.2036 703.4286 742.0007 742.7452 755.4348 760.3741 792.5495 794.3397 803.7448 809.5374 854.3931 860.8691 894.8797 903.8133 917.1169 931.8321 944.7736 949.0577 980.1102 987.6576 989.8119 995.0883 1002.8656 1024.3915 1032.1960 1047.3203 1062.6700 1072.5897 1075.2630 1081.0998 1083.9916 1099.0416 1100.1980 1125.5187 1153.9388 1160.5605 1171.9732 1174.8113 1185.3262 1201.5298 1217.4872 1223.8814 1239.8869 1256.6347 1279.2694 1287.9170 1294.9850 1302.1506 1316.6976 1328.0281 1359.6767 1362.9394 1366.7058 1381.0195 1383.7467 1385.1637 1386.1005 1388.6830 1429.3476 1434.8077 1448.9832 1462.1559 1463.4530 1464.9855 1471.1672 1476.7003 1477.9912 1483.4477 1485.8084 1488.1417 1491.6765 1538.9958 1581.4310 1589.5128 1602.5324 1607.7113 2846.6586 2863.8594 2916.6843 2951.2306 2980.8231 2982.9295 2999.3866 3018.9241 3019.5985 3029.9233 3032.7636 3064.9590 3072.6987 3075.4321 3089.8388 3090.0914 3124.5829 3133.1361 3134.7173 3146.2861 3147.4035 3156.5474 3162.8264 3166.8251 3173.1695</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">3.3224 4.3440 4.5985 5.6915 4.0570 3.0996 3.4531 2.0226 3.2511 3.1890 4.3121 4.1388 3.7142 1.8125 2.2601 1.4443 1.9197 4.8797 2.2324 3.2178 2.1314 3.1096 6.2131 2.8531 3.0638 3.5886 3.2791 4.2853 2.6350 4.1063 3.3909 3.3885 4.6988 5.2690 6.4493 5.7245 4.3519 2.2761 2.5953 2.4286 2.0824 2.1913 1.4660 1.1496 1.2025 2.3689 2.4568 1.5425 1.2458 1.9278 3.3524 3.1675 2.3122 1.4346 1.4930 1.3348 1.4340 5.3033 2.2560 1.3280 2.2224 2.5903 2.1662 2.3909 1.8017 2.0726 1.6082 2.2005 2.2474 2.4909 1.9297 2.1652 1.5668 1.0581 1.0789 1.1404 2.2817 2.7195 1.4124 1.5120 2.1379 1.1212 1.2320 2.0097 1.1706 1.3589 1.3337 1.5322 1.4694 1.3448 3.5204 1.2632 1.4303 8.4354 1.2586 2.2687 2.3068 1.0810 1.0532 1.0750 1.6280 1.0561 2.1413 1.0696 1.3984 1.0767 1.0749 1.0774 10.3868 6.9846 6.4163 6.2387 6.1080 1.0722 1.0715 1.0673 1.0561 1.0357 1.0357 1.0685 1.0916 1.0972 1.0876 1.0875 1.1021 1.0983 1.0979 1.1003 1.1002 1.0849 1.0859 1.0881 1.0927 1.0900 1.0961 1.0938 1.1009 1.0997</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0001 0.0006 0.0025 0.0057 0.0051 0.0092 0.0110 0.0075 0.0138 0.0178 0.0316 0.0502 0.0660 0.0329 0.0523 0.0394 0.0619 0.1832 0.0896 0.1466 0.1079 0.1736 0.4384 0.2472 0.2887 0.3451 0.3318 0.4768 0.3223 0.5363 0.5079 0.5255 0.9067 1.1272 1.4276 1.3475 1.2001 0.6594 0.7566 0.7878 0.6769 0.7368 0.4994 0.4255 0.4471 0.9016 0.9486 0.6634 0.5440 0.9096 1.6135 1.5697 1.1829 0.7544 0.7923 0.7555 0.8242 3.0613 1.3162 0.7869 1.3741 1.6260 1.3999 1.5908 1.2212 1.4119 1.1075 1.5234 1.5994 1.7765 1.4403 1.6987 1.2434 0.8563 0.8773 0.9440 1.9408 2.3750 1.2465 1.3695 1.9891 1.0810 1.2040 1.9857 1.1695 1.3880 1.3859 1.6690 1.6082 1.4800 3.9559 1.4250 1.6169 9.5488 1.4300 2.7309 2.7980 1.3373 1.3267 1.3564 2.0586 1.3467 2.7512 1.3766 1.8131 1.4005 1.4025 1.4124 14.4946 10.2918 9.5513 9.4396 9.3018 5.1191 5.1776 5.3494 5.4196 5.4219 5.4296 5.6637 5.8615 5.8946 5.8828 5.8935 6.0997 6.1094 6.1185 6.1889 6.1897 6.2405 6.2807 6.2999 6.3730 6.3617 6.4347 6.4467 6.5051 6.5237</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.1037 0.8519 0.2525 2.5358 0.2599 0.5344 0.6617 0.4700 0.7895 0.9061 2.1528 0.4483 0.0715 2.8939 1.2019 0.2428 1.2354 3.0556 1.7661 1.0564 1.3100 1.2144 2.3544 3.0224 0.4439 2.3953 2.1781 0.7729 5.7072 2.2194 1.9412 9.3468 4.4104 5.6145 0.0298 31.7787 3.9888 47.7493 49.3933 9.6767 4.3279 54.7483 48.1791 6.9125 5.1324 9.3488 10.3002 0.3692 1.6577 0.4723 32.0297 43.9845 26.5691 3.5177 8.5238 1.3290 1.7577 1.1141 3.2365 0.9581 2.4638 31.5295 10.6441 23.5721 7.4468 25.4462 11.1363 2.4130 1.3611 49.1221 10.9362 12.6642 19.6695 0.1674 13.7269 12.2439 33.1608 162.7673 21.1916 7.4161 70.8920 1.7814 24.5699 179.3362 7.3004 16.4887 1.5663 10.6552 1.3596 5.7819 16.3946 21.5628 5.9400 5.9804 19.0614 29.7245 67.1708 11.4034 5.6704 3.5444 64.8806 1.9614 1.3778 3.4911 6.5963 10.0819 6.6500 15.0073 139.2641 22.6914 14.9693 111.8514 4.8323 52.6871 109.7197 72.9494 40.8987 34.3285 34.9473 9.7251 30.0805 34.1622 9.9502 20.2191 36.2132 50.0104 71.6679 23.1692 54.3702 0.1413 4.2992 5.0237 19.9437 5.7505 18.0923 20.6175 20.9544 18.4184</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NO2/c1-3-21(4-2)15-10-16-23-19-14-9-8-13-18(19)20(22)17-11-6-5-7-12-17/h5-9,11-14H,3-4,10,15-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,6,7,23,21,22,18,17,5,19,20,15,13,4,8,16,12,11,14,3,2,1/E:(1,2)(3,4)(6,7)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.1/rA:48OO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s5;s6;s7;s1;s11;s11;s2s12;s12;s14;s13;s15s17;s16;s16;s19;s20;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s15;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
