<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278305</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.51148"
                        y3="-2.50636"
                        z3="-0.73771"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.05148"
                        y3="-1.39369"
                        z3="0.06872"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.6793"
                        y3="-0.44673"
                        z3="-0.14859"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.4627"
                        y3="-0.7872"
                        z3="-1.20341"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.07135"
                        y3="-2.09018"
                        z3="0.77981"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.56347"
                        y3="0.23993"
                        z3="-0.87124"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.17513"
                        y3="-1.06723"
                        z3="1.1161"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.17628"
                        y3="-2.34211"
                        z3="-0.19971"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.47909"
                        y3="-1.53876"
                        z3="-0.43243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.93851"
                        y3="0.21792"
                        z3="-0.09852"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.97639"
                        y3="-0.82423"
                        z3="0.82871"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92923"
                        y3="0.29358"
                        z3="0.50911"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.29472"
                        y3="1.15879"
                        z3="-1.09338"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.90271"
                        y3="-0.14239"
                        z3="0.87236"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.14069"
                        y3="0.01335"
                        z3="-0.1445"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6248"
                        y3="1.61433"
                        z3="0.86781"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.57531"
                        y3="1.70771"
                        z3="-1.11221"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.17765"
                        y3="0.41845"
                        z3="0.83547"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.52421"
                        y3="1.34727"
                        z3="-0.15062"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.03672"
                        y3="1.04365"
                        z3="-0.43161"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.52712"
                        y3="2.64304"
                        z3="0.57863"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.73268"
                        y3="2.36138"
                        z3="-0.06979"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.85954"
                        y3="-1.54437"
                        z3="-1.91491"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.37873"
                        y3="-0.26441"
                        z3="-1.70782"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.67469"
                        y3="-2.51799"
                        z3="1.72586"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.5040"
                        y3="-2.92798"
                        z3="0.19011"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.13699"
                        y3="1.07221"
                        z3="-0.26715"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.94965"
                        y3="0.67945"
                        z3="-1.81908"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.01183"
                        y3="-1.59156"
                        z3="1.63178"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.77999"
                        y3="-0.29871"
                        z3="1.81796"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.99606"
                        y3="-3.02053"
                        z3="-1.05953"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.32361"
                        y3="-3.00624"
                        z3="0.68121"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.38002"
                        y3="-0.83957"
                        z3="-1.29024"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.48175"
                        y3="-1.56445"
                        z3="1.48887"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.09904"
                        y3="-0.45363"
                        z3="1.40342"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.57716"
                        y3="1.44839"
                        z3="-1.85816"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.66028"
                        y3="-0.87019"
                        z3="1.64385"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.42403"
                        y3="-2.83642"
                        z3="-1.64839"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.36606"
                        y3="-1.01774"
                        z3="-0.42632"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.68783"
                        y3="1.84221"
                        z3="1.37132"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.83745"
                        y3="2.42839"
                        z3="-1.88675"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.91192"
                        y3="0.12884"
                        z3="1.58711"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.51853"
                        y3="1.78205"
                        z3="-0.17029"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.97516"
                        y3="0.82192"
                        z3="-0.93638"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.28794"
                        y3="3.66659"
                        z3="0.86098"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.43317"
                        y3="3.16263"
                        z3="-0.29206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
               </bondArray>
               <formula concise="C19H24N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2160999999998</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/C19H24N2O/c22-19(15-17-7-3-1-4-8-17)16-20-11-13-21(14-12-20)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,17,18,15,16,13,14,4,5,6,7,11,8,12,10,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:46ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s3;s9;s11;s10;s10;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;/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-4133.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=000278305.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278305</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">9 38 4 5 8 6 7 10 6 23 24 7 25 26 27 28 29 30 9 31 32 11 33 13 14 12 34 35 15 16 17 36 18 37 20 39 21 40 19 41 19 42 43 22 44 22 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4475 0.9726 1.5002 1.5005 1.4956 1.4963 1.4962 1.4247 1.5418 1.1122 1.1116 1.542 1.1115 1.1121 1.1133 1.1139 1.114 1.1133 1.5482 1.11 1.113 1.5324 1.1111 1.4149 1.415 1.5032 1.1132 1.1124 1.4048 1.4021 1.3934 1.088 1.3933 1.088 1.3953 1.0924 1.3986 1.0878 1.3982 1.09 1.3983 1.09 1.0854 1.3999 1.0884 1.3975 1.0884 1.0873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">9 4 4 5 6 6 7 2 2 2 6 6 23 2 2 2 7 7 25 3 3 3 4 4 27 3 3 3 5 5 29 2 2 2 9 9 31 1 1 1 8 8 11 3 3 13 9 9 9 12 12 34 11 11 15 10 10 17 10 10 18 12 12 20 12 12 21 13 13 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">38 5 8 8 7 10 10 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 9 31 32 31 32 32 8 11 33 11 33 33 13 14 14 12 34 35 34 35 35 15 16 16 17 36 36 18 37 37 20 39 39 21 40 40 19 41 41 19 42 42 18 43 43 22 44 44 22 45 45 21 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">111.1123 109.453 111.2203 110.7014 110.3201 117.5156 117.4893 109.3508 112.9256 108.389 109.6713 108.958 107.4549 109.3337 108.3595 112.9237 108.9753 109.6891 107.4693 109.3148 111.5113 109.4823 109.9639 109.0911 107.4307 109.3887 109.4753 111.4817 109.0475 109.9606 107.4379 109.3183 113.8608 109.6272 109.7154 108.4945 105.657 106.5606 104.7023 108.7487 113.0372 111.5652 111.7697 120.5322 120.5031 118.701 112.1768 108.9852 108.9399 109.4396 111.2264 105.8557 119.8178 120.5627 119.6174 120.1884 120.3469 119.4583 120.1898 120.3352 119.4684 120.149 119.0932 120.7573 119.9935 120.1834 119.8231 120.8546 119.4139 119.7314 120.853 119.4203 119.7266 119.2114 120.3966 120.392 120.1595 119.9136 119.9268 120.28 119.7554 119.9646 119.8002 120.0609 120.1388</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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">38 38 38 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 31 31 31 32 32 32 1 1 1 8 8 8 33 33 33 3 3 14 14 3 3 13 13 9 9 34 34 35 35 11 11 16 16 11 11 15 15 10 10 36 36 10 10 37 37 12 12 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 44 44 16 16 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">8 11 33 6 23 24 6 23 24 7 25 26 7 25 26 9 31 32 9 31 32 4 27 28 4 27 28 5 29 30 5 29 30 13 14 13 14 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 1 11 33 1 11 33 1 11 33 12 34 35 12 34 35 12 34 35 17 36 17 36 18 37 18 37 15 16 15 16 15 16 20 39 20 39 21 40 21 40 19 41 19 41 19 42 19 42 22 44 22 44 22 45 22 45 18 43 18 43 17 43 17 43 21 46 21 46 20 46 20 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">76.174 -163.8188 -44.2163 60.5442 -61.8615 179.2039 -176.8193 60.775 -58.1596 -60.4462 -179.0998 61.9685 176.6087 57.9551 -60.9765 78.9532 -44.1359 -162.2379 -159.1328 77.7782 -40.3239 59.4655 -62.3387 178.9126 -162.1264 76.0693 -42.6793 -59.4232 -178.8575 62.4077 162.1566 42.7223 -76.0125 25.1095 -160.866 160.5429 -25.4326 -59.7117 63.0205 -179.4001 64.6207 -172.6471 -55.0676 -178.017 -55.2848 62.2947 59.5698 179.2675 -63.1719 177.8396 -62.4627 55.0979 -64.7606 54.9372 172.4978 -177.7792 67.7533 -59.2183 -52.2607 -166.7282 66.3003 62.7105 -51.7571 -178.7286 83.8693 -37.484 -152.5416 -160.5493 78.0974 -36.9602 -33.686 -155.0392 89.9031 173.7545 -5.3218 -0.3762 -179.4525 -173.7564 5.2987 0.376 179.4311 -61.4682 119.0668 59.6238 -119.8412 176.2329 -3.2322 -179.3078 0.9538 0.1623 -179.5761 179.2478 -0.7354 -0.2183 179.7985 0.348 -179.7535 179.4324 -0.6691 -0.3475 179.7482 -179.4108 0.6849 -0.0042 179.8778 179.7297 -0.3882 0.117 -179.8523 -179.8997 0.131 -0.3085 179.7889 179.7933 -0.1093 0.3082 -179.7891 -179.7878 0.1148 -0.0981 179.8465 -179.9802 -0.0356 0.0417 -179.9028 -179.989 0.0664</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">270</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 16290 NPrTT= 82344 LenC2= 13476 LenP2D= 41848.</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= 268 RedAO= T EigKep= 8.01D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 25 out of a maximum of 270</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="132">0.00205 0.00333 0.00361 0.00367 0.00476 0.00501 0.00623 0.00724 0.00781 0.00921 0.01526 0.01769 0.01933 0.01980 0.02038 0.02072 0.02078 0.02090 0.02105 0.02107 0.02109 0.02115 0.02117 0.02123 0.02127 0.02141 0.02147 0.02163 0.02187 0.02600 0.03994 0.04113 0.04266 0.04347 0.04455 0.04739 0.05131 0.05319 0.05383 0.05456 0.05594 0.06003 0.06050 0.07545 0.07780 0.08604 0.08745 0.08961 0.09045 0.09281 0.09417 0.09516 0.09784 0.12589 0.12938 0.13006 0.14307 0.15098 0.15839 0.15953 0.15992 0.16000 0.16000 0.16000 0.16001 0.16011 0.16063 0.16121 0.16604 0.16968 0.18118 0.19272 0.20579 0.21739 0.21835 0.21938 0.22002 0.22012 0.22069 0.22244 0.23567 0.24043 0.25083 0.27113 0.27655 0.28403 0.29532 0.30053 0.30721 0.31595 0.32081 0.32131 0.32231 0.32270 0.32298 0.32331 0.32338 0.32389 0.32420 0.32444 0.32498 0.32591 0.32708 0.33009 0.33342 0.34649 0.34754 0.34817 0.34847 0.34934 0.34999 0.35039 0.35096 0.35242 0.35375 0.35708 0.39032 0.39625 0.41045 0.41656 0.41733 0.42988 0.45033 0.45250 0.45835 0.45880 0.46076 0.46566 0.46872 0.48071 0.50124 0.52302</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.69124216D-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">0.00159231 0.00000114 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000053 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="260">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 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</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">0.000039 0.000008 0.007778 0.001593</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">-1.133117e-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">9 38 4 5 8 6 7 10 6 23 24 7 25 26 27 28 29 30 9 31 32 11 33 13 14 12 34 35 15 16 17 36 18 37 20 39 21 40 19 41 19 42 43 22 44 22 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4813 0.9912 1.4826 1.4831 1.4793 1.4747 1.4819 1.4199 1.5398 1.1203 1.1046 1.5372 1.1056 1.1196 1.1154 1.1036 1.1005 1.1145 1.5501 1.1223 1.1065 1.5398 1.111 1.4285 1.4294 1.5224 1.1084 1.1054 1.4209 1.4189 1.4116 1.0938 1.4081 1.0947 1.4126 1.0949 1.4145 1.0975 1.4121 1.0965 1.4156 1.0964 1.0949 1.4153 1.0964 1.4135 1.0963 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">9 4 4 5 6 6 7 2 2 2 6 6 23 2 2 2 7 7 25 3 3 3 4 4 27 3 3 3 5 5 29 2 2 2 9 9 31 1 1 1 8 8 11 3 3 13 9 9 9 12 12 34 11 11 15 10 10 17 10 10 18 12 12 20 12 12 21 13 13 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">38 5 8 8 7 10 10 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 9 31 32 31 32 32 8 11 33 11 33 33 13 14 14 12 34 35 34 35 35 15 16 16 17 36 36 18 37 37 20 39 39 21 40 40 19 41 41 19 42 42 18 43 43 22 44 44 22 45 45 21 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">109.1701 109.6551 113.3346 113.3365 112.5549 119.5213 119.7421 111.1859 110.9005 109.4683 108.687 108.5452 107.9667 110.0854 108.7443 111.6875 109.0407 109.0012 108.2269 110.7626 111.498 109.1285 109.1198 108.0269 108.2068 111.1596 110.0762 110.0104 109.1408 108.5513 107.8244 112.9513 111.8029 108.6993 108.7894 107.5075 106.8205 108.6848 106.7124 109.5183 111.9882 110.2406 109.6083 121.7415 120.713 117.5169 114.4115 106.5409 106.8073 110.6135 110.2898 107.8826 120.9923 120.5344 118.473 120.9132 120.4975 118.5723 121.0189 120.219 118.7353 120.669 118.7025 120.6254 120.9806 119.2725 119.7467 121.0473 118.9907 119.9563 121.0072 119.0448 119.9432 118.4921 120.7914 120.7165 120.3615 119.7677 119.8706 120.0488 119.9206 120.0302 119.4671 120.2919 120.2407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">38 38 38 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 31 31 31 32 32 32 1 1 1 8 8 8 33 33 33 3 3 14 14 3 3 13 13 9 9 34 34 35 35 11 11 16 16 11 11 15 15 10 10 36 36 10 10 37 37 12 12 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 44 44 16 16 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">8 11 33 6 23 24 6 23 24 7 25 26 7 25 26 9 31 32 9 31 32 4 27 28 4 27 28 5 29 30 5 29 30 13 14 13 14 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 1 11 33 1 11 33 1 11 33 12 34 35 12 34 35 12 34 35 17 36 17 36 18 37 18 37 15 16 15 16 15 16 20 39 20 39 21 40 21 40 19 41 19 41 19 42 19 42 22 44 22 44 22 45 22 45 18 43 18 43 17 43 17 43 21 46 21 46 20 46 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">65.993 -173.0617 -54.4949 58.9781 -62.0751 178.899 -173.2742 65.6726 -53.3533 -59.2333 -178.6334 61.9986 173.0201 53.6199 -65.748 78.2956 -44.8064 -162.4801 -155.8968 81.0012 -36.6725 52.8801 -68.8426 171.6825 -158.6329 79.6444 -39.8306 -53.9804 -175.0316 66.2868 157.6098 36.5585 -82.1231 -4.0572 173.9485 142.1667 -39.8276 -55.4712 67.6376 -174.9379 66.8721 -170.0191 -52.5945 -175.9386 -52.8298 64.5948 56.7443 178.3431 -64.3827 175.9637 -62.4374 54.8368 -66.0801 55.5188 172.793 -176.0896 66.269 -56.0493 -51.3307 -168.972 68.7097 63.9993 -53.6421 -175.9604 77.7665 -44.7885 -159.8964 -163.4196 74.0255 -41.0825 -40.7415 -163.2965 81.5956 177.3965 -4.1264 -0.6702 177.8069 -177.9502 0.1386 0.1374 178.2263 -65.4967 114.3219 54.8183 -125.3631 174.0826 -6.0989 179.7083 0.351 -0.1139 -179.4713 -179.7372 0.4407 0.0859 -179.7362 0.7296 179.865 -177.7762 1.3592 0.3517 179.5536 -177.7649 1.4369 0.1024 179.9018 179.4473 -0.7533 -0.0457 -179.8273 179.7756 -0.0061 -0.2284 179.6886 -179.3555 0.5615 -0.3081 179.7748 -179.5028 0.5801 -0.0596 179.7627 -179.8588 -0.0364 0.0313 -179.7911 179.8127</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.511484"
                                 y3="-2.506358"
                                 z3="-0.737713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.051482"
                                 y3="-1.393694"
                                 z3="0.068722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.679301"
                                 y3="-0.446727"
                                 z3="-0.148588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.462704"
                                 y3="-0.787201"
                                 z3="-1.203405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.071347"
                                 y3="-2.090178"
                                 z3="0.779806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.563472"
                                 y3="0.239932"
                                 z3="-0.871236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.175129"
                                 y3="-1.067233"
                                 z3="1.116099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.176281"
                                 y3="-2.342106"
                                 z3="-0.199706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.47909"
                                 y3="-1.538763"
                                 z3="-0.432428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.938512"
                                 y3="0.217919"
                                 z3="-0.098523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.976393"
                                 y3="-0.824229"
                                 z3="0.828712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.929232"
                                 y3="0.293575"
                                 z3="0.50911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.29472"
                                 y3="1.158793"
                                 z3="-1.093379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.902714"
                                 y3="-0.142388"
                                 z3="0.872359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.140694"
                                 y3="0.013348"
                                 z3="-0.144504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.624801"
                                 y3="1.614334"
                                 z3="0.867805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.575309"
                                 y3="1.707706"
                                 z3="-1.112214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.177649"
                                 y3="0.418454"
                                 z3="0.835468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.524211"
                                 y3="1.347265"
                                 z3="-0.150624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.036721"
                                 y3="1.043655"
                                 z3="-0.431609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.527124"
                                 y3="2.643038"
                                 z3="0.578633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.732676"
                                 y3="2.361376"
                                 z3="-0.069788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.859538"
                                 y3="-1.544372"
                                 z3="-1.914906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.378729"
                                 y3="-0.264412"
                                 z3="-1.707817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.674691"
                                 y3="-2.517987"
                                 z3="1.725856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.503995"
                                 y3="-2.927983"
                                 z3="0.190111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.136987"
                                 y3="1.072208"
                                 z3="-0.26715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
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                           </atom>
                           <atom elementType="H"
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                           <atom elementType="H"
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                           <atom elementType="H"
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                                 y3="-3.020529"
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.323608"
                                 y3="-3.006245"
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                           <atom elementType="H"
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                                 y3="-1.564453"
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                                 id="a35"
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                                 y3="-0.453626"
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                           <atom elementType="H"
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                                 z3="-1.648386">
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                                 y3="-1.017742"
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                                 id="a40"
                                 x3="2.687825"
                                 y3="1.84221"
                                 z3="1.371322">
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                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.837453"
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                                 z3="-1.886749">
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                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.911919"
                                 y3="0.128835"
                                 z3="1.587113">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.518525"
                                 y3="1.78205"
                                 z3="-0.170288">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.975157"
                                 y3="0.821922"
                                 z3="-0.936384">
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                           <atom elementType="H"
                                 id="a45"
                                 x3="4.287944"
                                 y3="3.666589"
                                 z3="0.860984">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.433173"
                                 y3="3.162633"
                                 z3="-0.29206">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                        </bondArray>
                        <formula concise="C19H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24N2O/c22-19(15-17-7-3-1-4-8-17)16-20-11-13-21(14-12-20)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,17,18,15,16,13,14,4,5,6,7,11,8,12,10,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:46ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s3;s9;s11;s10;s10;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6493</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.3658 -126.4891 -125.2419</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0881 -10.4374 -0.9194</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.0002 5.8765 7.1237 1.0881 -10.4374 -0.9194</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.7243 18.5659 -3.0297 12.9275 34.7620 -16.2671 -5.8565 -11.8340 -8.1104 34.8308</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12611.9721 -1879.0898 -653.9650 -29.5820 -472.4098 103.0206 52.7817 -84.9489 18.5952 -2416.4145 -2248.7936 -389.1483 -88.9677 -18.9754 -67.1609</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.568826"
                                 y3="-2.527904"
                                 z3="-0.718184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.017366"
                                 y3="-1.429593"
                                 z3="0.048099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.691141"
                                 y3="-0.404879"
                                 z3="-0.08211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.537993"
                                 y3="-0.888796"
                                 z3="-1.21577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.068331"
                                 y3="-2.051836"
                                 z3="0.844118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.632078"
                                 y3="0.158871"
                                 z3="-0.939529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.154889"
                                 y3="-1.011081"
                                 z3="1.159294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.179118"
                                 y3="-2.322181"
                                 z3="-0.156922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.493651"
                                 y3="-1.549197"
                                 z3="-0.434823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.978123"
                                 y3="0.194789"
                                 z3="-0.074205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.950519"
                                 y3="-0.730841"
                                 z3="0.786842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.983697"
                                 y3="0.342688"
                                 z3="0.474338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.256705"
                                 y3="1.386082"
                                 z3="-0.811744">
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                                 x3="5.906409"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                        </bondArray>
                        <formula concise="C19H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24N2O/c22-19(15-17-7-3-1-4-8-17)16-20-11-13-21(14-12-20)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,17,18,15,16,13,14,4,5,6,7,11,8,12,10,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:46ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s3;s9;s11;s10;s10;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.464687 3.821348 4.219034 0.000000 6.291996 2.747607 2.137391 3.312206 2.166852 2.775582 1.114458 4.078492 4.947873 2.975825 4.799969 5.876704 3.990981 3.547446 7.224665 5.835532 5.141056 4.800130 5.494359 8.306013 7.132121 8.272521 4.010705 4.118400 2.451619 3.089833 2.674667 3.794395 1.789949 0.000000 2.632156 2.163623 4.634096 2.663404 2.943625 4.152369 4.331886 1.122302 2.186994 6.015555 3.512250 4.747812 6.883060 6.813931 5.351120 5.693787 8.241359 8.182965 8.834351 6.654488 6.936445 7.356898 2.537176 2.856104 3.295591 2.854426 4.675637 4.752481 5.055120 4.819052 0.000000 2.709619 2.112431 4.820042 3.396498 2.554887 4.600728 3.996249 1.106512 2.158484 6.213728 2.722989 4.214412 7.229486 6.869599 4.967500 5.192513 8.579387 8.276805 9.059267 6.361704 6.542244 7.045160 3.684849 3.739588 2.282761 2.904175 4.859887 5.487958 4.629914 4.201757 1.789593 0.000000 2.127981 2.768197 5.224647 2.905220 4.220402 4.145757 5.152158 2.197450 1.111044 6.550744 2.180261 2.698018 7.015376 7.691182 3.324062 3.485355 8.419453 8.984574 9.325166 4.423018 4.549238 4.945201 3.484449 2.202372 4.591292 4.687918 4.112570 4.670942 6.164872 5.173953 2.585069 3.087978 0.000000 2.491269 3.646084 6.340714 4.790609 4.511760 5.789105 5.537372 2.878726 2.138080 7.682064 1.108449 2.175872 8.451568 8.521472 2.845334 3.312503 9.820458 9.875001 10.480999 4.190698 4.524682 4.880519 5.487152 4.649209 4.120391 5.243513 5.544490 6.695814 6.321717 5.220875 3.791423 2.607598 3.052821 0.000000 3.342901 2.611472 4.912774 3.604005 3.603533 4.286365 4.262801 2.616352 2.139430 6.177398 1.105410 2.169475 6.825478 7.125957 3.467936 2.635796 8.177931 8.423241 8.908574 4.630112 4.047687 4.867011 4.535077 3.505148 3.489387 4.540931 3.868465 5.221158 5.180031 3.800670 3.700788 2.779166 2.621909 1.789716 0.000000 8.332607 5.015628 2.744536 4.043654 5.117123 2.559878 4.062284 6.387469 6.942444 2.196183 7.252112 7.820483 1.093824 3.445906 9.054175 7.394715 2.160126 3.908699 3.435256 9.796925 8.288081 9.457227 4.411001 4.410039 6.048130 5.445927 2.595316 2.080474 4.610756 4.189892 6.676814 7.120573 6.453721 8.120635 6.453263 0.000000 8.766594 5.052918 2.719468 5.008048 3.915857 4.183344 2.765365 6.308174 7.576803 2.194702 7.885617 9.070739 3.444904 1.094714 10.340138 9.110404 3.908788 2.159440 3.437383 11.474036 10.380739 11.498847 4.982329 6.048476 4.436101 3.825387 4.742186 4.570082 2.010944 3.431814 6.529161 6.447857 7.701950 8.260736 7.024677 4.368545 0.000000 0.991222 4.033935 6.753113 4.450563 5.133760 5.944240 6.468657 2.686905 2.034936 8.145119 3.294409 3.964356 8.825285 9.086723 3.896180 5.209574 10.221683 10.445330 10.976665 5.089187 6.157089 6.110776 4.536511 4.043006 5.259731 5.245085 6.180319 6.450829 7.290782 6.698746 2.429768 3.089793 2.361762 3.450484 4.117137 8.405484 8.874479 0.000000 2.525451 5.529703 8.250214 6.173816 6.742013 7.315910 7.791232 4.532367 3.095274 9.593731 2.752321 2.170745 10.115801 10.637916 1.094902 3.428490 11.510678 11.965219 12.382485 2.184001 3.919456 3.448580 6.766647 5.566922 6.603335 7.317936 7.037056 7.960660 8.704022 7.540271 5.024641 4.673720 3.392910 2.748745 3.816412 9.549955 10.518966 3.253122 0.000000 4.918984 4.430727 5.965607 4.839040 5.510190 5.052725 5.684972 4.708785 3.823842 6.963412 2.751802 2.177252 7.175403 8.094573 3.435144 1.097473 8.418686 9.203869 9.367556 3.915509 2.178457 3.442208 5.912359 4.386908 5.585152 6.498851 4.204012 5.756148 6.668230 4.976625 5.669259 5.101921 3.686058 3.565869 2.369312 6.552326 8.269922 5.653189 4.334033 0.000000 10.769787 7.318113 4.652230 6.406709 7.135669 4.930699 5.860971 8.726732 9.382716 3.455316 9.648850 10.212427 2.166893 3.911169 11.473409 9.683513 1.096497 3.428817 2.177779 12.166891 10.495929 11.722305 6.606248 6.843789 8.004684 7.337551 4.995809 4.405510 6.033612 5.999841 8.967672 9.380997 8.917548 10.476078 8.786774 2.466322 5.005270 10.820075 11.999407 8.773613 0.000000 11.109368 7.343069 4.638561 7.058844 6.333676 5.934923 5.045236 8.671885 9.857644 3.454574 10.119892 11.179938 3.912025 2.164240 12.496887 11.023472 3.428144 1.096450 2.180692 13.533918 12.187191 13.398042 7.015715 7.998684 6.868247 6.246798 6.365356 5.999208 4.381283 5.479117 8.869869 8.883555 9.854791 10.572224 9.197187 5.005136 2.466802 11.194361 12.772701 10.092127 4.342484 0.000000 12.000310 8.282895 5.387992 7.641547 7.648475 6.252871 6.267848 9.704529 10.648831 3.968772 10.901693 11.707196 3.451898 3.450393 13.027468 11.310122 2.185334 2.187642 1.094855 13.878618 12.281009 13.539462 7.691791 8.351665 8.368480 7.692045 6.501496 5.970890 5.982765 6.531578 9.916393 10.147416 10.396549 11.557140 9.970452 4.336975 4.338465 12.060648 13.454596 10.347247 2.520148 2.522114 0.000000 4.896021 7.560401 10.005223 7.960576 8.875007 8.891994 9.713056 6.791591 5.258514 11.240189 4.736771 3.452138 11.514798 12.410281 2.176070 3.914449 12.853126 13.651968 13.874797 1.096417 3.437533 2.179610 8.648586 7.154770 8.818971 9.537485 8.411577 9.399837 10.698853 9.319138 7.290585 7.069228 5.169697 4.937925 5.598647 10.786421 12.443390 5.447709 2.514721 5.011916 13.170122 14.540135 14.902227 0.000000 6.462987 6.787534 8.208560 6.963512 7.968978 7.131131 8.108626 6.903412 5.712565 9.082718 4.732954 3.455354 9.023680 10.298048 3.920904 2.179368 10.159285 11.293782 11.248950 3.438779 1.096306 2.179704 7.985449 6.267673 8.076143 8.914010 6.221202 7.607053 9.107248 7.386975 7.741767 7.353956 5.359354 5.434767 4.725522 8.232657 10.596040 7.142770 5.015734 2.505854 10.298255 12.236577 12.152409 4.346295 0.000000 6.462192 8.062144 9.992138 8.284313 9.375639 8.820107 9.847273 7.731994 6.265923 11.029275 5.471109 3.948767 11.053931 12.269927 3.447042 3.444443 12.272122 13.366211 13.385798 2.183874 2.181792 1.096101 9.157853 7.442726 9.418645 10.199869 8.086919 9.254852 10.870757 9.262745 8.402357 8.137037 5.949430 5.956054 5.942273 10.230809 12.480575 7.070147 4.356139 4.348837 12.430262 14.311331 14.333961 2.514197 2.514239 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5980978 0.0998361 0.0899702</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= 252 252 252 252 252 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 16290 NPrTT= 82344 LenC2= 13378 LenP2D= 41508.</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= 268 RedAO= T EigKep= 8.61D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 250 250 250 250 250 MxSgAt= 46 MxSgA2= 46.</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">-921.503459025787</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.618737524620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115278498834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.836532140263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.217794615643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.848050813606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011518673343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.861446773105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013395959499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.862780545634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001333772528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.862803933629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023387995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.862810616302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006682673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.862903683971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093067669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.862908775873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005091902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.862907144979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001630895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.862909334734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002189755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.862909376980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.862909377087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.862909377197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.862909377218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-921.862909377</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.176377696536e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.512299788303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.988697218027e+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=      237330 IEndB=      237330 NGot=   402653184 MDV=   402504587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504587 LenY=   402432322</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">-1.26943884e-01 -4.00653012e-01 -4.94357241e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021962066 -0.010489514 0.004941355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007183467 -0.017802317 -0.007172935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009954243 0.011016053 0.010068946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005633335 0.010377731 0.006853543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003179313 0.009443254 0.007519850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004680287 -0.006357698 -0.008683621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006285550 -0.009773969 -0.004785265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000339781 0.014587943 0.009299838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006838081 -0.009039827 0.005328349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010964221 -0.010890092 -0.003818138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010578707 0.001078585 0.010277654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005881942 -0.005623520 0.005336463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004450255 0.000829325 -0.002417982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002746086 -0.002946346 0.003215552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003891300 -0.008327422 -0.003074000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002707966 0.002326579 0.001613986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002681881 0.007357938 -0.006630538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006971137 -0.001816019 0.007280421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010038553 0.004068721 -0.000466760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008262490 -0.000651155 -0.004953519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002623306 0.010504377 0.002511676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006876791 0.007163414 -0.002349329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093418 -0.003730775 0.000615704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003383866 -0.001100097 0.002039995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101682 0.001941552 -0.002690372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001060113 -0.000393912 -0.003581134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000278850 -0.001157043 0.001228469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004984986 -0.005714012 0.006083056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008298498 0.001582662 -0.004658784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000650862 0.000771120 -0.001523887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003340192 -0.000798929 -0.005948413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000211558 0.005199645 -0.001548964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003132924 0.002874688 0.004044112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002622732 -0.002129608 -0.005725444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002450729 0.000344400 -0.005095268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000502151 0.002284530 -0.002315247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001968899 -0.000890202 0.002448349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002111810 -0.005990637 -0.014515351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099377 -0.001510084 0.000627466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005254167 0.000087397 0.002915670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000760434 0.002894256 -0.003138476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002702046 -0.001267658 0.003154435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006120536 0.002632207 -0.000148960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004831939 -0.000937590 -0.002429381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000852238 0.005342222 0.001315361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003847422 0.004629825 -0.001048481</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021962066</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005875570</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">-921.874440440392</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874465179531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024739139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874465065616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000113915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874465314804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874465328595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874465333302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874465333561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874465333518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-921.874465334</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.170587789352e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.481951741049e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.973793469963e+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=      237330 IEndB=      237330 NGot=   402653184 MDV=   402504587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402504587 LenY=   402432322</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="268">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-18.763272 -14.013281 -14.001544 -9.954218 -9.940418 -9.932086 -9.932032 -9.929446 -9.928965 -9.927674 -9.904616 -9.898711 -9.898456 -9.897791 -9.896771 -9.896101 -9.895473 -9.895002 -9.894194 -9.890904 -9.890315 -9.889268 -0.929411 -0.875650 -0.840221 -0.767152 -0.759710 -0.713771 -0.705331 -0.686428 -0.666502 -0.662794 -0.660732 -0.627034 -0.596225 -0.592726 -0.546450 -0.536645 -0.534496 -0.530879 -0.510665 -0.499143 -0.482269 -0.466616 -0.451215 -0.438217 -0.429161 -0.425890 -0.419589 -0.411060 -0.407348 -0.394430 -0.389931 -0.384266 -0.381726 -0.373441 -0.367949 -0.364021 -0.361518 -0.349230 -0.337164 -0.330458 -0.323686 -0.320466 -0.318661 -0.315794 -0.309453 -0.307491 -0.304382 -0.291685 -0.287957 -0.286052 -0.275375 -0.244181 -0.224687 -0.217497 -0.215175 -0.209062 -0.178290 -0.162693 -0.029923 -0.028636 -0.027153 -0.018254 0.035173 0.060800 0.074961 0.087981 0.091464 0.094112 0.099983 0.100734 0.104370 0.110792 0.118475 0.120896 0.123842 0.129702 0.134289 0.137471 0.141395 0.144149 0.146620 0.147727 0.150382 0.156021 0.161999 0.168121 0.172770 0.175097 0.178343 0.181304 0.184440 0.190848 0.196946 0.197497 0.203529 0.213029 0.220987 0.224424 0.227217 0.231989 0.235714 0.243770 0.250775 0.262328 0.275823 0.277260 0.279465 0.285695 0.292164 0.293794 0.303981 0.305830 0.314433 0.316864 0.323871 0.333226 0.340383 0.342301 0.347229 0.351462 0.353985 0.356692 0.360826 0.362660 0.367848 0.376299 0.377440 0.381175 0.387529 0.389312 0.398181 0.404502 0.405912 0.406710 0.411949 0.418321 0.419095 0.427253 0.430237 0.435931 0.440060 0.446162 0.454032 0.460233 0.466322 0.471991 0.483642 0.488112 0.493618 0.500212 0.506271 0.517328 0.518837 0.534908 0.577624 0.587279 0.596786 0.607982 0.622000 0.631531 0.634497 0.636074 0.642132 0.650913 0.657234 0.661502 0.675399 0.689065 0.713300 0.722728 0.749278 0.763121 0.772835 0.790976 0.826478 0.836955 0.845720 0.879193 0.887610 0.895451 0.912073 0.918277 0.922036 0.930088 0.940433 0.948599 0.956775 0.966300 0.973160 0.983649 0.991372 1.002937 1.010973 1.026435 1.035526 1.042812 1.049324 1.066987 1.076416 1.109004 1.110668 1.131990 1.143072 1.146255 1.154765 1.162132 1.187017 1.212335 1.226235 1.231974 1.255326 1.282131 1.286832 1.304423 1.334316 1.336236 1.370645 1.438753 1.491451 1.498018 1.522339 1.553841 1.579369 1.699798 22.305796 22.334036 22.492026 22.528415 22.555348 22.563449 22.564477 22.565784 22.580016 22.611485 22.645659 22.646814 22.654421 22.671715 22.687370 22.689881 22.703854 22.781751 22.787785 31.532100 31.570047 41.505299</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="268">29.118610 22.047315 22.049130 15.960112 15.957239 15.957375 15.957437 15.957108 15.957522 15.957105 15.955794 15.956120 15.955889 15.956003 15.956225 15.956015 15.955087 15.954946 15.954939 15.955337 15.956197 15.954644 2.511007 1.701339 1.830452 1.483920 1.520199 1.545957 1.455100 1.562297 1.592777 1.607799 1.675996 1.634246 1.440655 1.588317 1.588400 1.448623 1.452775 1.490048 1.413835 1.326222 1.089883 1.384958 1.028555 1.206265 1.180179 1.313280 1.159141 1.240416 1.346711 1.364556 1.281132 1.288985 1.364451 1.178379 1.227757 1.248367 1.190026 1.298364 1.300088 1.286446 1.319110 1.134674 1.279529 1.202692 1.326316 1.362177 1.383056 1.481203 1.420360 1.396552 1.819138 1.283453 2.103444 1.130824 1.224105 1.197466 1.677052 1.554191 1.355301 1.365150 1.415512 1.506765 1.522498 1.444806 1.288157 1.193997 1.366061 1.307853 1.426207 1.442625 1.449024 1.319205 1.199784 1.431513 1.367012 1.335404 1.283806 1.127848 1.332134 1.285306 1.217012 1.295760 1.284862 1.430333 1.322129 1.373993 1.426117 1.304383 1.286705 1.418542 1.555523 1.352223 1.324957 1.362649 1.481803 1.411306 1.645017 1.166135 1.197069 1.566567 1.191989 1.358261 1.180698 1.447554 1.520354 1.525639 1.287751 1.594078 1.320189 1.547629 1.396224 1.647784 1.528431 1.425363 1.679498 1.542151 1.759972 1.483891 1.555552 1.738491 1.589252 1.897814 1.669887 1.947889 1.689838 1.716456 1.897139 1.780713 1.825950 1.611271 1.881279 1.816412 1.912334 1.886578 1.956263 1.711590 1.815472 1.962548 2.022305 1.790037 2.101688 2.127736 2.245524 1.791664 1.951161 2.186007 2.322515 1.864080 2.128115 1.991042 1.825516 2.110200 2.010157 1.817562 2.321611 1.969280 2.084012 2.225866 2.414613 3.152793 2.282366 2.296400 2.641464 1.920175 2.128120 1.881567 2.173663 2.252724 2.407013 2.767041 2.412869 2.318475 2.581845 2.434411 2.655067 2.650196 2.684014 2.609249 3.094393 2.931201 2.916181 2.929658 2.791667 2.943541 2.944023 3.008137 2.865213 2.842758 2.812701 2.772693 2.880687 2.817829 2.997016 2.908448 2.878240 2.919411 3.027889 2.784855 2.867236 2.697235 2.686018 2.611438 2.694314 2.644184 2.655592 2.688294 2.629336 2.714216 2.716346 2.811940 2.812324 2.735175 2.762132 2.740976 2.725590 2.715005 2.990878 2.899816 2.908622 2.935797 2.980620 4.120307 4.070520 4.803120 57.409724 57.408772 57.407210 57.411649 57.411017 57.406701 57.406023 57.406799 57.410525 57.381830 57.391848 57.391469 57.390850 57.390573 57.394769 57.396565 57.387956 57.380936 57.381298 80.072989 80.070137 105.849103</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.170587789352D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13212.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T15:41:50.000+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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.455060 -0.096749 -0.173178 -0.354608 -0.368128 -0.392866 -0.385532 -0.404888 -0.070006 0.505783 -0.559376 0.466401 -0.378136 -0.378322 -0.380243 -0.466330 -0.248453 -0.248319 -0.268727 -0.240568 -0.222852 -0.253762 0.198291 0.204287 0.211168 0.197067 0.219602 0.198959 0.197856 0.218035 0.191569 0.224367 0.217948 0.224530 0.227076 0.212499 0.212569 0.335615 0.285207 0.240099 0.223468 0.223523 0.229862 0.225673 0.225596 0.229052</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="268">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="268">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                        <matrix cols="268"
                                dataType="xsd:double"
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2160999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H24N2O/c22-19(15-17-7-3-1-4-8-17)16-20-11-13-21(14-12-20)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,17,18,15,16,13,14,4,5,6,7,11,8,12,10,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:46ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s3;s9;s11;s10;s10;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278305</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H24N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.56883"
                        y3="-2.5279"
                        z3="-0.71818"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.01737"
                        y3="-1.42959"
                        z3="0.0481"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.69114"
                        y3="-0.40488"
                        z3="-0.08211"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.53799"
                        y3="-0.8888"
                        z3="-1.21577"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.06833"
                        y3="-2.05184"
                        z3="0.84412"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.63208"
                        y3="0.15887"
                        z3="-0.93953"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.15489"
                        y3="-1.01108"
                        z3="1.15929"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.17912"
                        y3="-2.32218"
                        z3="-0.15692"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.49365"
                        y3="-1.5492"
                        z3="-0.43482"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.97812"
                        y3="0.19479"
                        z3="-0.07421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.95052"
                        y3="-0.73084"
                        z3="0.78684"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.9837"
                        y3="0.34269"
                        z3="0.47434"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.25671"
                        y3="1.38608"
                        z3="-0.81174"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.05808"
                        y3="-0.4039"
                        z3="0.64582"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.28503"
                        y3="-0.00407"
                        z3="0.02127"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.66423"
                        y3="1.71671"
                        z3="0.62658"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.55609"
                        y3="1.93722"
                        z3="-0.8354"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.34725"
                        y3="0.16195"
                        z3="0.62319"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.61492"
                        y3="1.33701"
                        z3="-0.11936"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.23642"
                        y3="0.99785"
                        z3="-0.27256"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.6151"
                        y3="2.72211"
                        z3="0.33367"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.90641"
                        y3="2.3653"
                        z3="-0.11724"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.97532"
                        y3="-1.7077"
                        z3="-1.84285"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.2694"
                        y3="-0.40873"
                        z3="-1.79702"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.64274"
                        y3="-2.42756"
                        z3="1.79281"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.53529"
                        y3="-2.91418"
                        z3="0.30398"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.16638"
                        y3="1.05968"
                        z3="-0.47503"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.07091"
                        y3="0.45768"
                        z3="-1.90708"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.96575"
                        y3="-1.49563"
                        z3="1.72391"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.71165"
                        y3="-0.22129"
                        z3="1.80874"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.00358"
                        y3="-3.04933"
                        z3="-0.99358"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.33273"
                        y3="-2.92099"
                        z3="0.7608"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.36571"
                        y3="-0.87495"
                        z3="-1.30858"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.35259"
                        y3="-1.45749"
                        z3="1.52099"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.04326"
                        y3="-0.27427"
                        z3="1.22315"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.45866"
                        y3="1.9045"
                        z3="-1.35102"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.90106"
                        y3="-1.33354"
                        z3="1.20217"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.36451"
                        y3="-2.99962"
                        z3="-1.56569"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.53275"
                        y3="-1.06296"
                        z3="-0.10593"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.66432"
                        y3="1.99922"
                        z3="0.97987"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.73414"
                        y3="2.85396"
                        z3="-1.41002"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.15367"
                        y3="-0.32834"
                        z3="1.18132"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.61998"
                        y3="1.77089"
                        z3="-0.13657"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.23683"
                        y3="0.71355"
                        z3="-0.61966"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.35058"
                        y3="3.77848"
                        z3="0.46019"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.6468"
                        y3="3.1417"
                        z3="-0.34187"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
               </bondArray>
               <formula concise="C19H24N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2160999999998</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/C19H24N2O/c22-19(15-17-7-3-1-4-8-17)16-20-11-13-21(14-12-20)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,17,18,15,16,13,14,4,5,6,7,11,8,12,10,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:46ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s3;s9;s11;s10;s10;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;/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-19247.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=000278305-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278305</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000111 0.000027 0.072070 0.025479</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.121359e-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">1669.2249821773</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="3.568826"
                                 y3="-2.527904"
                                 z3="-0.718184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.017366"
                                 y3="-1.429593"
                                 z3="0.048099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.691141"
                                 y3="-0.404879"
                                 z3="-0.08211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.537993"
                                 y3="-0.888796"
                                 z3="-1.21577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.068331"
                                 y3="-2.051836"
                                 z3="0.844118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.632078"
                                 y3="0.158871"
                                 z3="-0.939529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.154889"
                                 y3="-1.011081"
                                 z3="1.159294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.179118"
                                 y3="-2.322181"
                                 z3="-0.156922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.493651"
                                 y3="-1.549197"
                                 z3="-0.434823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.978123"
                                 y3="0.194789"
                                 z3="-0.074205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.950519"
                                 y3="-0.730841"
                                 z3="0.786842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.983697"
                                 y3="0.342688"
                                 z3="0.474338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.256705"
                                 y3="1.386082"
                                 z3="-0.811744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.058083"
                                 y3="-0.403902"
                                 z3="0.645823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.285035"
                                 y3="-0.004065"
                                 z3="0.021273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.664231"
                                 y3="1.716714"
                                 z3="0.626579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.556094"
                                 y3="1.93722"
                                 z3="-0.835403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.347251"
                                 y3="0.16195"
                                 z3="0.623189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.614919"
                                 y3="1.337013"
                                 z3="-0.119359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.236419"
                                 y3="0.997849"
                                 z3="-0.272557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.615097"
                                 y3="2.722113"
                                 z3="0.333669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.906409"
                                 y3="2.365295"
                                 z3="-0.11724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.975316"
                                 y3="-1.707699"
                                 z3="-1.842853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.269404"
                                 y3="-0.408727"
                                 z3="-1.797019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.64274"
                                 y3="-2.42756"
                                 z3="1.79281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.535287"
                                 y3="-2.914181"
                                 z3="0.30398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.166376"
                                 y3="1.059681"
                                 z3="-0.475032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.070907"
                                 y3="0.457679"
                                 z3="-1.907083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.965749"
                                 y3="-1.495634"
                                 z3="1.723905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.711646"
                                 y3="-0.221292"
                                 z3="1.808744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.003575"
                                 y3="-3.049334"
                                 z3="-0.993579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.332727"
                                 y3="-2.920987"
                                 z3="0.760795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.365711"
                                 y3="-0.87495"
                                 z3="-1.308575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.352595"
                                 y3="-1.457494"
                                 z3="1.520987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.043265"
                                 y3="-0.274265"
                                 z3="1.223146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.458664"
                                 y3="1.904503"
                                 z3="-1.351022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.901055"
                                 y3="-1.333536"
                                 z3="1.202171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.364506"
                                 y3="-2.99962"
                                 z3="-1.565686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.532751"
                                 y3="-1.062963"
                                 z3="-0.105932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.66432"
                                 y3="1.999223"
                                 z3="0.979871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.734139"
                                 y3="2.853964"
                                 z3="-1.410021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.153668"
                                 y3="-0.328343"
                                 z3="1.181316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.619985"
                                 y3="1.770893"
                                 z3="-0.136567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.236832"
                                 y3="0.713554"
                                 z3="-0.619658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.350584"
                                 y3="3.77848"
                                 z3="0.460192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.646801"
                                 y3="3.141698"
                                 z3="-0.341865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                        </bondArray>
                        <formula concise="C19H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24N2O/c22-19(15-17-7-3-1-4-8-17)16-20-11-13-21(14-12-20)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,17,18,15,16,13,14,4,5,6,7,11,8,12,10,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:46ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s3;s9;s11;s10;s10;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 3.795569 0.000000 6.640709 2.898793 0.000000 4.449745 1.482650 2.481009 0.000000 4.916366 1.483095 2.490759 2.424265 0.000000 5.858085 2.493851 1.474651 1.539785 2.895934 0.000000 6.211810 2.475601 1.481935 2.875802 1.537243 2.459101 0.000000 2.463339 1.479329 4.319786 2.474717 2.475115 3.830263 3.816675 0.000000 1.481270 2.525768 5.321272 3.199511 3.817860 4.493758 4.943653 1.550074 0.000000 8.048864 4.314801 1.419855 3.783097 3.789133 2.500800 2.509945 5.739261 6.712331 0.000000 2.424220 3.104413 5.717487 4.025558 4.230776 4.977162 5.126641 2.561428 1.539773 7.043030 0.000000 3.136005 4.365139 6.739581 4.981837 5.602988 5.793940 6.323298 3.919908 2.574109 7.982064 1.522360 0.000000 8.750256 5.189898 2.488151 4.378028 4.972614 2.900180 3.748201 6.612728 7.370566 1.428548 7.679904 8.405171 0.000000 8.988629 5.212437 2.476348 4.912419 4.321242 3.816748 3.010125 6.574714 7.714155 1.429400 8.016513 9.074172 2.443512 0.000000 3.140372 5.457214 7.986910 6.018362 6.725749 6.985423 7.593526 4.718471 3.222931 9.265784 2.562082 1.420910 9.678390 10.369668 0.000000 4.453568 4.851135 6.737518 5.276516 6.053630 5.738507 6.448783 4.806489 3.628086 7.823869 2.554524 1.418867 8.057252 8.976422 2.440181 0.000000 10.159490 6.571108 3.776352 5.771688 6.234852 4.309440 4.923362 7.997869 8.781456 2.470927 9.061605 9.760408 1.411639 2.814764 11.046835 9.338116 0.000000 10.361620 6.585749 3.766415 6.183309 5.728582 4.967389 4.386264 7.964026 9.066916 2.469859 9.341969 10.333601 2.815655 1.408068 11.649032 10.131489 2.430021 0.000000 10.908934 7.188140 4.293205 6.563945 6.570938 5.185499 5.200035 8.610350 9.560114 2.873919 9.828267 10.661699 2.458247 2.457647 11.976108 10.313172 1.412118 1.415555 0.000000 4.443599 6.683705 9.039095 7.095191 7.994180 7.941157 8.746431 6.050807 4.530131 10.247981 3.861066 2.462081 10.514138 11.418148 1.412551 2.818043 11.843250 12.643174 12.856725 0.000000 5.455617 6.201398 7.958145 6.480259 7.439926 6.871567 7.775031 6.123033 4.830652 8.966446 3.859932 2.465789 9.044657 10.170537 2.824616 1.414486 10.268199 11.261054 11.324177 2.443211 0.000000 5.456081 7.007806 9.032882 7.302479 8.311573 7.897674 8.832552 6.657423 5.202982 10.120125 4.375009 2.852670 10.233772 11.334496 2.453397 2.449752 11.492954 12.472175 12.563480 1.415252 1.413550 0.000000 4.752562 2.153708 2.782375 1.120306 2.710516 2.175181 3.299933 2.803843 3.747186 3.970444 4.825114 5.845107 4.626249 4.956045 6.750506 6.272965 5.940027 6.199567 6.636703 7.860976 7.457426 8.180780 0.000000 4.067061 2.123712 3.421367 1.104630 3.385993 2.161733 3.870376 2.679329 2.846669 4.623181 3.737442 4.418106 4.967672 5.860855 5.350373 4.681472 6.353314 7.068465 7.297675 6.317255 5.764290 6.503282 1.799655 0.000000 4.904330 2.115584 3.435478 3.380876 1.105583 3.890256 2.166645 2.670529 3.945988 4.635433 4.099065 5.551267 5.864155 4.990594 6.644561 6.089754 7.078125 6.372992 7.314050 7.957512 7.502871 8.337332 3.721136 4.218361 0.000000 5.219770 2.163379 2.789563 2.721474 1.119569 3.316524 2.176524 2.816183 4.317563 3.971922 5.012243 6.410570 5.209915 4.339176 7.420613 6.970240 6.403216 5.720094 6.637358 8.719850 8.342417 9.133955 2.525482 3.734757 1.802791 0.000000 5.945757 2.805601 2.150403 2.177182 3.381022 1.115390 2.817132 4.127896 4.494848 2.968943 4.663381 5.285701 3.125707 4.306248 6.557330 4.998000 4.491054 5.371543 5.467178 7.405822 6.069852 7.201176 3.092868 2.442404 4.192631 4.066268 0.000000 6.491053 3.427159 2.111687 2.154236 3.856414 1.103638 3.401026 4.620968 5.199066 2.658200 5.821042 6.507121 2.615227 4.022794 7.618507 6.395031 3.934980 4.977635 4.961575 8.483815 7.406165 8.395243 2.427613 2.497965 4.904434 4.067570 1.797596 0.000000 7.051954 3.422231 2.127639 3.860562 2.164158 3.407337 1.100487 4.626080 5.870947 2.667514 6.038644 7.296276 4.049737 2.594610 8.555651 7.448486 5.004441 3.923483 4.973726 9.740802 8.785862 9.849456 4.090056 4.903518 2.503918 2.464687 3.821348 4.219034 0.000000 6.291996 2.747607 2.137392 3.312206 2.166852 2.775583 1.114458 4.078492 4.947873 2.975826 4.799969 5.876704 3.990982 3.547446 7.224665 5.835532 5.141057 4.800130 5.494359 8.306013 7.132121 8.272521 4.010704 4.118400 2.451618 3.089833 2.674667 3.794396 1.789950 0.000000 2.632156 2.163622 4.634096 2.663405 2.943625 4.152369 4.331886 1.122302 2.186995 6.015555 3.512250 4.747812 6.883061 6.813930 5.351120 5.693787 8.241359 8.182966 8.834351 6.654489 6.936446 7.356899 2.537176 2.856104 3.295591 2.854426 4.675637 4.752480 5.055120 4.819052 0.000000 2.709618 2.112431 4.820042 3.396499 2.554887 4.600728 3.996249 1.106512 2.158484 6.213728 2.722989 4.214413 7.229486 6.869599 4.967501 5.192513 8.579387 8.276805 9.059267 6.361705 6.542245 7.045161 3.684849 3.739588 2.282760 2.904175 4.859887 5.487958 4.629914 4.201756 1.789593 0.000000 2.127981 2.768198 5.224647 2.905220 4.220402 4.145757 5.152158 2.197450 1.111045 6.550744 2.180261 2.698018 7.015376 7.691182 3.324062 3.485355 8.419453 8.984575 9.325166 4.423018 4.549238 4.945201 3.484449 2.202372 4.591292 4.687919 4.112570 4.670941 6.164872 5.173953 2.585069 3.087979 0.000000 2.491269 3.646084 6.340715 4.790609 4.511760 5.789105 5.537372 2.878726 2.138080 7.682064 1.108449 2.175872 8.451568 8.521471 2.845333 3.312503 9.820458 9.875001 10.480999 4.190698 4.524682 4.880519 5.487152 4.649209 4.120390 5.243513 5.544489 6.695814 6.321717 5.220875 3.791423 2.607599 3.052821 0.000000 3.342901 2.611472 4.912775 3.604005 3.603533 4.286364 4.262801 2.616352 2.139430 6.177398 1.105411 2.169475 6.825478 7.125956 3.467936 2.635796 8.177930 8.423241 8.908574 4.630113 4.047687 4.867011 4.535076 3.505148 3.489387 4.540931 3.868464 5.221158 5.180031 3.800669 3.700788 2.779167 2.621909 1.789717 0.000000 8.332607 5.015628 2.744535 4.043653 5.117123 2.559878 4.062283 6.387469 6.942443 2.196183 7.252112 7.820482 1.093824 3.445906 9.054176 7.394715 2.160126 3.908700 3.435256 9.796925 8.288081 9.457227 4.411000 4.410038 6.048130 5.445927 2.595316 2.080474 4.610756 4.189892 6.676814 7.120572 6.453720 8.120635 6.453262 0.000000 8.766594 5.052917 2.719467 5.008048 3.915856 4.183344 2.765365 6.308174 7.576802 2.194702 7.885617 9.070738 3.444904 1.094715 10.340137 9.110404 3.908789 2.159440 3.437383 11.474036 10.380739 11.498847 4.982328 6.048476 4.436101 3.825386 4.742186 4.570082 2.010943 3.431814 6.529160 6.447856 7.701950 8.260735 7.024676 4.368545 0.000000 0.991223 4.033935 6.753113 4.450564 5.133760 5.944240 6.468657 2.686905 2.034936 8.145119 3.294409 3.964356 8.825286 9.086723 3.896180 5.209575 10.221683 10.445330 10.976665 5.089187 6.157090 6.110776 4.536511 4.043006 5.259731 5.245086 6.180319 6.450828 7.290783 6.698746 2.429768 3.089793 2.361762 3.450485 4.117138 8.405483 8.874478 0.000000 2.525452 5.529703 8.250215 6.173816 6.742014 7.315910 7.791232 4.532367 3.095274 9.593731 2.752321 2.170746 10.115802 10.637916 1.094902 3.428490 11.510678 11.965219 12.382486 2.184001 3.919456 3.448580 6.766647 5.566922 6.603335 7.317937 7.037056 7.960660 8.704023 7.540271 5.024641 4.673721 3.392910 2.748745 3.816413 9.549955 10.518966 3.253123 0.000000 4.918984 4.430727 5.965607 4.839039 5.510190 5.052725 5.684971 4.708785 3.823843 6.963412 2.751803 2.177252 7.175403 8.094573 3.435145 1.097474 8.418686 9.203869 9.367556 3.915510 2.178458 3.442209 5.912359 4.386908 5.585152 6.498851 4.204012 5.756148 6.668230 4.976625 5.669260 5.101921 3.686058 3.565869 2.369312 6.552325 8.269921 5.653190 4.334034 0.000000 10.769786 7.318113 4.652230 6.406709 7.135670 4.930699 5.860971 8.726732 9.382716 3.455316 9.648851 10.212426 2.166893 3.911168 11.473410 9.683514 1.096497 3.428817 2.177779 12.166891 10.495929 11.722305 6.606248 6.843789 8.004684 7.337551 4.995810 4.405510 6.033612 5.999841 8.967672 9.380997 8.917548 10.476078 8.786774 2.466322 5.005270 10.820075 11.999407 8.773613 0.000000 11.109368 7.343069 4.638561 7.058844 6.333676 5.934924 5.045236 8.671885 9.857644 3.454575 10.119892 11.179937 3.912025 2.164241 12.496887 11.023472 3.428144 1.096449 2.180692 13.533919 12.187191 13.398043 7.015715 7.998684 6.868247 6.246798 6.365357 5.999208 4.381283 5.479118 8.869869 8.883555 9.854791 10.572224 9.197187 5.005137 2.466802 11.194361 12.772701 10.092127 4.342484 0.000000 12.000309 8.282895 5.387992 7.641547 7.648475 6.252871 6.267847 9.704529 10.648830 3.968772 10.901693 11.707195 3.451897 3.450393 13.027468 11.310122 2.185333 2.187642 1.094854 13.878617 12.281009 13.539462 7.691790 8.351665 8.368480 7.692045 6.501496 5.970890 5.982764 6.531578 9.916393 10.147416 10.396548 11.557140 9.970451 4.336974 4.338465 12.060647 13.454596 10.347246 2.520147 2.522114 0.000000 4.896021 7.560401 10.005224 7.960577 8.875007 8.891994 9.713056 6.791591 5.258514 11.240189 4.736771 3.452138 11.514798 12.410281 2.176070 3.914449 12.853126 13.651969 13.874798 1.096416 3.437533 2.179609 8.648586 7.154771 8.818971 9.537486 8.411577 9.399837 10.698853 9.319138 7.290585 7.069229 5.169697 4.937925 5.598647 10.786421 12.443389 5.447709 2.514720 5.011916 13.170122 14.540136 14.902226 0.000000 6.462987 6.787534 8.208561 6.963512 7.968979 7.131131 8.108626 6.903412 5.712565 9.082719 4.732954 3.455354 9.023681 10.298048 3.920905 2.179368 10.159285 11.293783 11.248951 3.438779 1.096306 2.179704 7.985448 6.267674 8.076143 8.914011 6.221202 7.607053 9.107249 7.386975 7.741767 7.353957 5.359353 5.434767 4.725522 8.232657 10.596040 7.142771 5.015734 2.505855 10.298255 12.236578 12.152409 4.346294 0.000000 6.462193 8.062145 9.992139 8.284314 9.375639 8.820108 9.847274 7.731994 6.265923 11.029276 5.471109 3.948768 11.053932 12.269927 3.447042 3.444443 12.272123 13.366212 13.385799 2.183874 2.181793 1.096101 9.157854 7.442727 9.418645 10.199870 8.086919 9.254853 10.870758 9.262746 8.402357 8.137038 5.949430 5.956054 5.942273 10.230810 12.480575 7.070147 4.356139 4.348838 12.430262 14.311332 14.333961 2.514197 2.514239 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H24N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.536565"
                                 y3="-2.421065"
                                 z3="0.797802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.012839"
                                 y3="-1.3519"
                                 z3="-0.017651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.720943"
                                 y3="-0.321371"
                                 z3="0.067121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.570128"
                                 y3="-0.761366"
                                 z3="1.222892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.097492"
                                 y3="-2.004468"
                                 z3="-0.790474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.66307"
                                 y3="0.275186"
                                 z3="0.903555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.182842"
                                 y3="-0.976363"
                                 z3="-1.14843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.147993"
                                 y3="-2.23634"
                                 z3="0.224527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.462503"
                                 y3="-1.453712"
                                 z3="0.474105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.007539"
                                 y3="0.27822"
                                 z3="0.033232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.922063"
                                 y3="-0.684433"
                                 z3="-0.778059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.955341"
                                 y3="0.400024"
                                 z3="-0.506271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.286707"
                                 y3="1.497832"
                                 z3="0.722699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.086576"
                                 y3="-0.347819"
                                 z3="-0.664578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.255651"
                                 y3="0.070703"
                                 z3="-0.03752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.636995"
                                 y3="1.767149"
                                 z3="-0.713173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.585796"
                                 y3="2.050183"
                                 z3="0.722241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.375433"
                                 y3="0.219189"
                                 z3="-0.666621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.643707"
                                 y3="1.422774"
                                 z3="0.02851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.207125"
                                 y3="1.082909"
                                 z3="0.218285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.587955"
                                 y3="2.782801"
                                 z3="-0.458425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.878237"
                                 y3="2.443344"
                                 z3="0.00855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.009078"
                                 y3="-1.554656"
                                 z3="1.880995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.236522"
                                 y3="-0.259182"
                                 z3="1.786216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.670434"
                                 y3="-2.417555"
                                 z3="-1.722833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.565946"
                                 y3="-2.84458"
                                 z3="-0.217589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.195982"
                                 y3="1.156717"
                                 z3="0.404732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.103448"
                                 y3="0.612168"
                                 z3="1.857771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.992987"
                                 y3="-1.482369"
                                 z3="-1.694958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.737949"
                                 y3="-0.21305"
                                 z3="-1.827723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.970503"
                                 y3="-2.929827"
                                 z3="1.088896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.302877"
                                 y3="-2.870965"
                                 z3="-0.668575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.333413"
                                 y3="-0.745453"
                                 z3="1.320347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.325005"
                                 y3="-1.4397"
                                 z3="-1.482239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.015874"
                                 y3="-0.244929"
                                 z3="-1.233679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.489314"
                                 y3="2.036687"
                                 z3="1.242554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.929125"
                                 y3="-1.298761"
                                 z3="-1.183536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.330436"
                                 y3="-2.858871"
                                 z3="1.66288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.502486"
                                 y3="-0.982487"
                                 z3="0.131804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.637893"
                                 y3="2.036047"
                                 z3="-1.079148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.764305"
                                 y3="2.988977"
                                 z3="1.259926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.181151"
                                 y3="-0.2923"
                                 z3="-1.206436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.648534"
                                 y3="1.857543"
                                 z3="0.026767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.206739"
                                 y3="0.811982"
                                 z3="0.578145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.32432"
                                 y3="3.833499"
                                 z3="-0.626999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.618703"
                                 y3="3.2276"
                                 z3="0.203717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                        </bondArray>
                        <formula concise="C19H24N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2160999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24N2O/c22-19(15-17-7-3-1-4-8-17)16-20-11-13-21(14-12-20)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,17,18,15,16,13,14,4,5,6,7,11,8,12,10,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:46ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s3;s9;s11;s10;s10;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5980978 0.0998361 0.0899702</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= 16290 NPrTT= 82344 LenC2= 13378 LenP2D= 41508.</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= 268 RedAO= T EigKep= 8.61D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 250 250 250 251 251 MxSgAt= 46 MxSgA2= 46.</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">-921.531441721778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.639045664881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107603943103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.847224829678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208179164797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.858435335994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011210506316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.872902325968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014466989974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874413033811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001510707843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874442046528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029012717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874449351041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007304513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874456706833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007355792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874456954724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874457249989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874457626587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000376597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874457644702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874457644952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874457645097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.874457645100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-921.874457645</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.170588130765e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.481951737570e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.973793484671e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=659645279.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237778 IEndB=      237778 NGot=   939524096 MDV=   289611238</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611238 LenY=   289538973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523364 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=659421061.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.65D+02 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.19D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 3.89D-01 5.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 8.28D-05 5.76D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.99D-08 2.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.97D-12 1.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 7.77D-16 1.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 634 with 141 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 221.36 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">301.510 13.656 217.323 -21.388 14.020 145.235</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.655 31.440 411.635 -53.488 40.620 257.357</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">PT4430.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T16:00:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.76327 -14.01327 -14.00153 -9.95422 -9.94042 -9.93209 -9.93203 -9.92945 -9.92896 -9.92767 -9.90462 -9.89871 -9.89846 -9.89779 -9.89677 -9.89610 -9.89547 -9.89500 -9.89420 -9.89091 -9.89032 -9.88927 -0.92941 -0.87565 -0.84022 -0.76715 -0.75971 -0.71377 -0.70533 -0.68643 -0.66650 -0.66279 -0.66073 -0.62703 -0.59622 -0.59273 -0.54645 -0.53664 -0.53450 -0.53088 -0.51067 -0.49914 -0.48227 -0.46662 -0.45122 -0.43822 -0.42916 -0.42589 -0.41959 -0.41106 -0.40735 -0.39443 -0.38993 -0.38427 -0.38173 -0.37344 -0.36795 -0.36402 -0.36152 -0.34923 -0.33716 -0.33046 -0.32369 -0.32047 -0.31866 -0.31579 -0.30945 -0.30749 -0.30438 -0.29169 -0.28796 -0.28605 -0.27538 -0.24418 -0.22469 -0.21750 -0.21517 -0.20906 -0.17828 -0.16269</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="188">-0.02992 -0.02864 -0.02715 -0.01825 0.03517 0.06080 0.07496 0.08798 0.09146 0.09411 0.09998 0.10073 0.10437 0.11079 0.11848 0.12090 0.12384 0.12970 0.13429 0.13747 0.14140 0.14415 0.14662 0.14773 0.15038 0.15602 0.16201 0.16812 0.17277 0.17510 0.17835 0.18130 0.18444 0.19085 0.19695 0.19750 0.20353 0.21303 0.22099 0.22443 0.22722 0.23199 0.23572 0.24377 0.25077 0.26233 0.27583 0.27726 0.27947 0.28569 0.29216 0.29380 0.30398 0.30583 0.31444 0.31687 0.32387 0.33323 0.34038 0.34231 0.34723 0.35146 0.35399 0.35670 0.36083 0.36266 0.36785 0.37630 0.37744 0.38117 0.38753 0.38932 0.39818 0.40451 0.40591 0.40670 0.41195 0.41830 0.41907 0.42725 0.43024 0.43593 0.44006 0.44616 0.45402 0.46023 0.46632 0.47199 0.48364 0.48810 0.49362 0.50022 0.50629 0.51733 0.51884 0.53491 0.57762 0.58727 0.59678 0.60797 0.62199 0.63153 0.63449 0.63607 0.64214 0.65091 0.65723 0.66148 0.67540 0.68907 0.71330 0.72272 0.74929 0.76311 0.77283 0.79099 0.82648 0.83696 0.84572 0.87920 0.88761 0.89545 0.91207 0.91828 0.92204 0.93009 0.94044 0.94860 0.95677 0.96630 0.97316 0.98365 0.99137 1.00294 1.01097 1.02644 1.03553 1.04281 1.04932 1.06699 1.07641 1.10901 1.11067 1.13199 1.14308 1.14626 1.15477 1.16214 1.18702 1.21234 1.22624 1.23198 1.25533 1.28214 1.28683 1.30442 1.33432 1.33625 1.37064 1.43875 1.49145 1.49801 1.52234 1.55385 1.57938 1.69980 22.30580 22.33404 22.49202 22.52841 22.55535 22.56345 22.56448 22.56579 22.58002 22.61148 22.64566 22.64681 22.65442 22.67171 22.68737 22.68988 22.70385 22.78175 22.78778 31.53211 31.57006 41.50530</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.459618 -0.090230 -0.177362 -0.366924 -0.359837 -0.407410 -0.384586 -0.387592 -0.062742 0.470819 -0.561324 0.472361 -0.377911 -0.381316 -0.379298 -0.453523 -0.234127 -0.225363 -0.267699 -0.232518 -0.221580 -0.247801 0.190964 0.209078 0.212942 0.189556 0.209239 0.218067 0.206882 0.214815 0.181618 0.219247 0.211504 0.220177 0.231540 0.232635 0.216378 0.335311 0.274571 0.230638 0.218567 0.219097 0.225742 0.221071 0.221347 0.224596</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N N 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="22">-0.124308 -0.090230 -0.177362 0.033118 0.042661 0.019896 0.037111 0.013273 0.148762 0.470819 -0.109607 0.472361 -0.145276 -0.164938 -0.104727 -0.222886 -0.015560 -0.006266 -0.041957 -0.011448 -0.000232 -0.023206</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">2.26444405e-01 -4.76049040e-01 4.38700768e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.01510104e+02 1.36563503e+01 2.17322731e+02 -2.13882102e+01 1.40201784e+01 1.45235317e+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">-8.4041 -3.2063 -0.0005 0.0004 0.0006 3.1885 16.8651 18.6757 21.6218</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">16.5065 18.3490 21.3901 39.2426 56.0758 60.5984 82.5208 99.5170 144.4174 160.7452 215.8611 233.5033 245.0964 261.0326 275.9389 293.0654 296.5645 323.3779 378.1563 384.1041 404.0865 409.0950 412.3782 432.8409 447.8214 473.1016 500.9781 516.8707 551.0734 598.1275 614.1544 617.5109 626.3223 691.3727 705.5617 717.9278 749.9394 756.2683 780.1978 805.9378 816.2860 840.1369 843.6308 856.1889 874.1691 888.5204 917.8612 922.6601 949.4924 955.7464 975.7908 977.2299 978.2640 989.8023 994.3071 998.1105 1004.8246 1027.8580 1031.9698 1046.0524 1051.7000 1061.0410 1074.6303 1081.3365 1089.3195 1094.3400 1142.3757 1147.0407 1162.9253 1170.3352 1170.8485 1175.3454 1187.2566 1200.5469 1204.5971 1215.1102 1231.2325 1239.4311 1254.7378 1281.0705 1297.8473 1298.8574 1313.4959 1325.2002 1330.6049 1342.3958 1345.3289 1359.0506 1363.8463 1372.4513 1375.8468 1381.4050 1385.6370 1393.6876 1437.8657 1445.9197 1449.9224 1455.7927 1457.9682 1462.6129 1465.3269 1471.8395 1483.5401 1495.2733 1579.2099 1591.3081 1613.9928 1617.8497 2831.3845 2856.0934 2867.8081 2905.7759 2918.6801 2960.1383 2985.2752 3030.2662 3037.7472 3044.7958 3054.8171 3058.5225 3092.8427 3111.9102 3121.3183 3121.8774 3127.8236 3135.4620 3148.5246 3151.5966 3157.5282 3163.3436 3168.8278 3550.8873</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">5.5377 3.4400 3.8026 4.4219 3.1342 4.1009 4.7885 4.4722 4.3092 3.6963 3.1675 4.1035 2.0276 2.9683 1.3687 2.9216 3.3274 2.0427 3.1072 2.7226 2.8216 2.8601 2.5566 2.9464 3.1354 2.7782 3.1270 2.8885 5.1871 4.0138 6.2171 6.2275 2.2591 1.7961 1.8339 3.9620 1.9032 1.8896 3.3809 2.8546 1.3089 2.9039 1.5795 1.2460 1.4937 1.9542 2.5682 1.7854 2.1799 1.3818 1.3017 1.3989 5.3493 4.8699 1.3796 2.7363 2.5504 2.1978 2.1558 1.8836 1.8608 2.3318 2.3985 1.6441 1.7252 2.1398 2.5437 2.8821 1.1756 1.1072 1.1209 1.6200 1.1191 1.1441 1.1205 2.3453 1.6661 1.4807 1.2493 1.3936 1.2334 1.3880 1.4203 1.3637 1.2926 1.3568 1.4060 1.7721 1.4538 1.6580 1.7600 5.9777 2.8947 1.4749 1.9494 2.3932 1.0999 1.1027 1.1103 1.1435 1.1231 1.1118 2.3110 2.3633 5.9339 6.0187 6.1229 6.0515 1.0707 1.0709 1.0695 1.0694 1.0710 1.0830 1.0624 1.0888 1.0888 1.0895 1.0993 1.0897 1.0891 1.0862 1.0843 1.0870 1.0883 1.0931 1.0922 1.0960 1.0941 1.0998 1.0996 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0009 0.0007 0.0010 0.0040 0.0058 0.0089 0.0192 0.0261 0.0530 0.0563 0.0870 0.1318 0.0718 0.1192 0.0614 0.1478 0.1724 0.1259 0.2618 0.2367 0.2715 0.2820 0.2562 0.3252 0.3705 0.3664 0.4624 0.4547 0.9281 0.8460 1.3816 1.3991 0.5221 0.5058 0.5379 1.2032 0.6306 0.6367 1.2125 1.0925 0.5139 1.2076 0.6623 0.5381 0.6725 0.9090 1.2748 0.8955 1.1579 0.7437 0.7303 0.7871 3.0162 2.8110 0.8036 1.6061 1.5172 1.3681 1.3527 1.2144 1.2126 1.5467 1.6320 1.1327 1.2061 1.5098 1.9558 2.2342 0.9367 0.8935 0.9053 1.3185 0.9294 0.9715 0.9580 2.0403 1.4881 1.3402 1.1589 1.3476 1.2240 1.3797 1.4437 1.4110 1.3484 1.4406 1.4993 1.9284 1.5932 1.8401 1.9629 6.7209 3.2746 1.6879 2.3745 2.9479 1.3623 1.3769 1.3905 1.4412 1.4209 1.4190 2.9967 3.1132 8.7190 8.9797 9.3974 9.3323 5.0575 5.1470 5.1823 5.3202 5.3755 5.5913 5.5782 5.8907 5.9200 5.9511 6.0444 6.0057 6.1381 6.1974 6.2240 6.2417 6.2730 6.3314 6.3793 6.4141 6.4268 6.4843 6.5058 7.9186</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.1372 0.0287 0.2036 0.3436 1.8098 0.6898 1.3862 1.2203 2.0270 2.1135 1.4253 2.0766 2.3567 13.8304 115.8783 13.6661 4.8405 9.1759 7.2359 4.1839 0.1664 0.6511 7.2924 10.3138 6.3773 0.6919 18.1379 15.6975 1.5372 7.0954 0.5064 0.4292 3.5839 41.8398 51.6372 5.2666 48.3600 76.0001 6.3044 4.9954 1.3524 13.1216 0.6559 0.2924 4.9042 14.2123 17.9658 18.5661 6.2544 0.1932 0.4369 0.7169 7.3886 1.3008 1.3332 49.1019 53.2023 9.2835 11.5763 35.4046 13.7567 4.0854 11.9743 13.5899 3.8898 15.4182 50.9208 41.3834 8.0336 1.7637 0.9486 9.8086 0.2908 0.6460 4.3050 2.7615 20.0412 179.2867 17.8821 33.3239 2.7091 32.1003 5.3987 3.6818 4.7486 2.7575 4.9884 20.3744 1.1149 36.9129 28.8986 0.9612 25.1714 1.6833 8.2546 0.8978 4.1242 9.4367 4.1758 5.6601 71.3791 4.9199 25.3538 131.9535 10.0962 0.6734 15.2917 162.4131 78.6314 55.3795 144.6758 67.3935 109.0895 26.7944 22.2062 7.6372 64.3335 45.9700 9.4938 25.0321 21.7743 9.3635 9.4978 1.6141 8.2456 38.0747 38.6824 28.7953 42.2011 16.3828 6.3212 6.9836</array>
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                        z3="0.021273"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.664231"
                        y3="1.716714"
                        z3="0.626579"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.556094"
                        y3="1.93722"
                        z3="-0.835403"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.347251"
                        y3="0.16195"
                        z3="0.623189"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.614919"
                        y3="1.337013"
                        z3="-0.119359"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.236419"
                        y3="0.997849"
                        z3="-0.272557"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.615097"
                        y3="2.722113"
                        z3="0.333669"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.906409"
                        y3="2.365295"
                        z3="-0.11724"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.975316"
                        y3="-1.707699"
                        z3="-1.842853"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.269404"
                        y3="-0.408727"
                        z3="-1.797019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.64274"
                        y3="-2.42756"
                        z3="1.79281"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.535287"
                        y3="-2.914181"
                        z3="0.30398"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.166376"
                        y3="1.059681"
                        z3="-0.475032"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.070907"
                        y3="0.457679"
                        z3="-1.907083"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.965749"
                        y3="-1.495634"
                        z3="1.723905"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.711646"
                        y3="-0.221292"
                        z3="1.808744"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.003575"
                        y3="-3.049334"
                        z3="-0.993579"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.332727"
                        y3="-2.920987"
                        z3="0.760795"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.365711"
                        y3="-0.87495"
                        z3="-1.308575"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.352595"
                        y3="-1.457494"
                        z3="1.520987"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.043265"
                        y3="-0.274265"
                        z3="1.223146"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.458664"
                        y3="1.904503"
                        z3="-1.351022"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.901055"
                        y3="-1.333536"
                        z3="1.202171"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.364506"
                        y3="-2.99962"
                        z3="-1.565686"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.532751"
                        y3="-1.062963"
                        z3="-0.105932"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.66432"
                        y3="1.999223"
                        z3="0.979871"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.734139"
                        y3="2.853964"
                        z3="-1.410021"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.153668"
                        y3="-0.328343"
                        z3="1.181316"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.619985"
                        y3="1.770893"
                        z3="-0.136567"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.236832"
                        y3="0.713554"
                        z3="-0.619658"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.350584"
                        y3="3.77848"
                        z3="0.460192"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.646801"
                        y3="3.141698"
                        z3="-0.341865"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2160999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H24N2O/c22-19(15-17-7-3-1-4-8-17)16-20-11-13-21(14-12-20)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,21,17,18,15,16,13,14,4,5,6,7,11,8,12,10,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:46ONNCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s3;s9;s11;s10;s10;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
