<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200735</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.51864"
                        y3="1.9771"
                        z3="-3.09666"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.76928"
                        y3="2.74542"
                        z3="1.12727"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.05894"
                        y3="-2.15485"
                        z3="0.47806"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.28553"
                        y3="1.09296"
                        z3="0.61047"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.12842"
                        y3="-1.02611"
                        z3="0.41646"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8938"
                        y3="-1.84716"
                        z3="-0.42564"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.10526"
                        y3="0.5340"
                        z3="0.43469"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.78722"
                        y3="1.14812"
                        z3="-0.81495"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.92599"
                        y3="0.22994"
                        z3="-1.32745"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.33793"
                        y3="-1.13914"
                        z3="-1.70256"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.08917"
                        y3="-1.59596"
                        z3="1.84433"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5648"
                        y3="-2.02757"
                        z3="1.8934"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.57782"
                        y3="-1.14891"
                        z3="0.01434"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.27006"
                        y3="-1.32646"
                        z3="0.2016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.02773"
                        y3="0.07948"
                        z3="-0.29602"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.23808"
                        y3="0.10101"
                        z3="0.19749"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.19272"
                        y3="1.44621"
                        z3="-1.96899"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.29809"
                        y3="-2.24846"
                        z3="-0.41654"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.60934"
                        y3="2.37826"
                        z3="1.08989"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.76454"
                        y3="1.13166"
                        z3="0.08932"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.60144"
                        y3="0.25039"
                        z3="-0.02624"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.67697"
                        y3="-2.10352"
                        z3="-0.66336"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.31379"
                        y3="-0.8789"
                        z3="-0.46386"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.46048"
                        y3="3.23254"
                        z3="1.54377"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.88005"
                        y3="1.09008"
                        z3="1.07699"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.43856"
                        y3="-2.8406"
                        z3="-0.6763"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.73078"
                        y3="0.79783"
                        z3="1.32313"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.23946"
                        y3="2.1223"
                        z3="-0.49957"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.35267"
                        y3="0.70103"
                        z3="-2.25292"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.08186"
                        y3="-1.74972"
                        z3="-2.2492"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.48294"
                        y3="-1.02069"
                        z3="-2.39832"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.16408"
                        y3="-0.86895"
                        z3="2.63061"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.5796"
                        y3="-2.46046"
                        z3="2.01309"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.67521"
                        y3="-3.03099"
                        z3="2.3569"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.16915"
                        y3="-1.32401"
                        z3="2.49652"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.92531"
                        y3="-1.32455"
                        z3="1.10274"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.84512"
                        y3="-1.87939"
                        z3="-0.58326"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.65071"
                        y3="0.52153"
                        z3="-2.37564"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.98992"
                        y3="2.15133"
                        z3="-1.68009"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.8157"
                        y3="-3.2133"
                        z3="-0.56029"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.58646"
                        y3="2.12177"
                        z3="-0.33429"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.0975"
                        y3="1.20937"
                        z3="0.14084"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.24862"
                        y3="-2.96238"
                        z3="-1.00852"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.83755"
                        y3="2.87989"
                        z3="-2.91008"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.3841"
                        y3="-0.78718"
                        z3="-0.6496"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.82994"
                        y3="4.23686"
                        z3="1.81273"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.02586"
                        y3="2.82233"
                        z3="2.43974"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.30836"
                        y3="3.36335"
                        z3="0.77108"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.88742"
                        y3="0.16756"
                        z3="1.67629"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.85274"
                        y3="1.15003"
                        z3="0.56581"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.82794"
                        y3="1.9342"
                        z3="1.77728"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C 21 H 26 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.23689999999976</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/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,22,23,18,21,11,12,10,14,17,19,15,9,8,13,16,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,17.3,18.3,25.1/rA:51OO1NNCCCCCCCCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s7;s8;s6s9;s5;s3s11;s5;s3;s9s14;s4s13;s1s8;s13;s2s4;s15;s16;s18;s21s22;s19;s20;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s20;s21;s22;s1;s23;s24;s24;s24;s25;s25;s25;/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-22384.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=000200735.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">000200735</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">17 44 19 6 12 14 7 16 19 6 7 11 13 10 26 8 27 9 17 28 10 15 29 30 31 12 32 33 34 35 16 18 15 36 37 20 21 38 39 22 40 24 25 41 23 42 23 43 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4351 0.9755 1.2172 1.5063 1.5045 1.4931 1.5092 1.4359 1.4095 1.5583 1.5776 1.5527 1.5092 1.5261 1.1212 1.5504 1.1181 1.55 1.543 1.1194 1.5365 1.5167 1.1227 1.1068 1.1087 1.5382 1.1004 1.1059 1.1108 1.1063 1.4254 1.3833 1.511 1.1142 1.1191 1.3411 1.3896 1.1091 1.1028 1.4083 1.0882 1.5019 1.4905 1.0915 1.4051 1.0925 1.3946 1.0879 1.0902 1.1034 1.0989 1.0979 1.1001 1.1005 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">17 6 6 12 7 7 16 6 6 6 7 7 11 3 3 3 5 5 10 4 4 4 5 5 8 7 7 7 9 9 17 8 8 8 10 10 15 6 6 6 9 9 30 5 5 5 12 12 32 3 3 3 11 11 34 5 5 16 3 3 3 15 15 36 9 9 14 4 4 13 1 1 1 8 8 38 13 13 22 2 2 4 15 15 25 16 16 23 18 18 23 21 21 22 19 19 19 46 46 47 20 20 20 49 49 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">44 12 14 14 16 19 19 7 11 13 11 13 13 5 10 26 10 26 26 5 8 27 8 27 27 9 17 28 17 28 28 10 15 29 15 29 29 9 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 16 18 18 15 36 37 36 37 37 14 20 20 13 21 21 8 38 39 38 39 39 22 40 40 4 24 24 25 41 41 23 42 42 23 43 43 22 45 45 46 47 48 47 48 48 49 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">110.7398 107.0409 113.7664 113.182 108.7827 126.0909 125.1247 115.4759 102.2191 116.3056 109.3629 103.0503 110.4723 106.9084 111.8168 105.4989 113.4921 108.744 110.0095 103.362 110.6415 109.6092 116.5861 108.989 107.5121 110.7944 113.5777 107.1776 109.4956 108.1717 107.4077 109.1087 111.5678 107.6509 110.8325 108.547 109.0345 108.6923 110.6656 110.5011 110.7854 110.6805 105.5061 105.4704 112.4798 110.0275 112.5418 110.8487 105.5595 107.9872 106.4673 112.7819 111.2305 111.2836 107.0188 109.833 130.3728 119.7265 116.5589 109.1606 105.8156 111.0443 108.1302 105.4187 115.6445 121.1097 123.1819 109.5989 128.5261 121.8718 110.1423 103.0024 109.1256 112.0488 112.748 109.306 118.8557 121.0031 120.1406 120.2935 123.2351 116.4706 125.4301 120.6988 113.8641 117.4606 121.0103 121.5273 120.8234 119.2641 119.9116 121.2513 118.8938 119.8549 109.5883 111.8765 113.0021 106.812 107.3138 107.9622 112.9167 110.6209 111.4476 107.0265 107.3101 107.2368</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="174">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="174">44 44 44 12 12 12 14 14 14 6 6 6 14 14 14 6 6 6 12 12 12 16 16 16 19 19 19 7 7 19 19 7 7 16 16 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 7 7 7 13 13 13 6 6 7 7 11 11 3 3 3 5 5 5 26 26 26 4 4 4 5 5 5 27 27 27 7 7 7 17 17 17 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 15 15 15 29 29 29 8 8 10 10 29 29 5 5 5 32 32 32 33 33 33 5 5 18 18 5 5 16 16 3 3 36 36 37 37 9 9 14 14 4 4 13 13 13 13 40 40 2 2 2 4 4 4 15 15 15 41 41 41 16 16 42 42 18 18 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="174">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="174">17 17 17 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 7 7 7 7 7 7 16 16 16 16 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="174">8 38 39 5 10 26 5 10 26 11 34 35 11 34 35 15 36 37 15 36 37 5 8 27 5 8 27 13 21 13 21 2 24 2 24 3 10 26 3 10 26 3 10 26 4 8 27 4 8 27 4 8 27 12 32 33 12 32 33 12 32 33 16 18 16 18 16 18 9 30 31 9 30 31 9 30 31 9 17 28 9 17 28 9 17 28 10 15 29 10 15 29 10 15 29 1 38 39 1 38 39 1 38 39 6 30 31 6 30 31 6 30 31 14 20 14 20 14 20 3 34 35 3 34 35 3 34 35 4 21 4 21 22 40 22 40 9 20 9 20 9 20 25 41 25 41 23 42 23 42 23 43 23 43 46 47 48 46 47 48 49 50 51 49 50 51 22 45 22 45 21 45 21 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="174">70.4485 -169.8773 -53.8237 -21.0641 -145.8466 94.5831 104.7285 -20.054 -139.6243 1.6623 -117.8746 125.0492 -124.48 115.9831 -1.0932 -32.3052 -159.0808 87.9048 90.1679 -36.6077 -149.6221 21.1382 -104.3847 137.2201 -159.315 75.1621 -43.2331 -11.2974 168.0561 169.1503 -11.4962 -176.3478 3.9676 3.1276 -176.557 -87.0396 36.7167 159.5017 31.5774 155.3337 -81.8813 151.9923 -84.2515 38.5335 -150.3373 -28.7333 93.1415 95.084 -143.3121 -21.4373 -22.4329 99.171 -138.9542 -29.9244 -152.9495 89.6751 92.9357 -30.0893 -147.4647 -154.3162 82.6587 -34.7166 144.3203 -38.7466 16.9382 -166.1288 -99.794 77.139 64.4273 -57.4434 -173.9357 -56.6094 -178.4802 65.0276 -178.6939 59.4353 -57.057 157.769 34.0418 -84.4197 40.0794 -83.6477 157.8907 -82.567 153.7059 35.2443 -60.0714 62.7251 -177.6847 65.9672 -171.2363 -51.6461 -177.2744 -54.4779 65.1123 178.4653 64.4418 -59.3798 54.0339 -59.9896 176.1888 -63.2056 -177.2292 58.9493 69.014 -169.1882 -52.5132 -54.2214 67.5764 -175.7487 -173.9394 -52.1416 64.5333 -118.5783 64.2399 3.2273 -173.9545 122.653 -54.5289 18.2828 134.7615 -106.0085 141.2683 -102.253 16.977 -100.7721 15.7066 134.9366 -4.24 176.3555 178.4503 -0.9541 -176.5909 3.1309 0.0866 179.8084 41.7324 -141.1506 167.5696 -15.3135 -77.2333 99.8837 179.0573 0.0816 2.093 -176.8826 -178.3244 2.1508 0.9584 -178.5664 0.7291 -179.6142 -178.9951 0.6616 5.1306 -113.1445 124.7501 -175.195 66.5299 -55.5755 15.4335 -104.4838 136.3078 -165.5297 74.5531 -44.6554 -0.1267 179.8113 179.3954 -0.6665 -0.7205 179.342 179.625 -0.3125</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="174">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 20503 NPrTT= 103888 LenC2= 18684 LenP2D= 59544.</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= 302 RedAO= T EigKep= 4.60D-04 NBF= 302</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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 13 out of a maximum of 306</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=""
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="335">0.00012 -0.00006 -0.00009 -0.00045 -0.00035 -0.00048 0.00008 0.00012 0.00005 0.00004 -0.00015 0.00011 -0.00028 -0.00005 0.00013 0.00001 0.00003 0.00005 -0.00009 0.00005 0.00006 -0.00023 0.00001 0.00006 -0.00002 0.00006 -0.00007 0.00007 0.00004 0.00003 0.00011 -0.00002 0.00030 0.00000 0.00011 0.00001 -0.00004 0.00000 -0.00005 0.00003 0.00001 -0.00012 0.00002 -0.00003 0.00007 -0.00001 -0.00005 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00006 0.00007 0.00026 0.00055 0.00046 -0.00007 -0.00009 0.00016 -0.00040 -0.00018 0.00064 0.00000 0.00009 -0.00020 -0.00018 -0.00011 0.00028 0.00012 0.00003 -0.00012 -0.00001 -0.00014 -0.00009 0.00004 0.00018 0.00002 0.00001 0.00023 -0.00002 -0.00017 0.00000 -0.00006 -0.00003 0.00013 -0.00012 -0.00003 0.00015 -0.00011 0.00008 -0.00009 0.00004 -0.00006 0.00014 -0.00012 0.00000 0.00013 -0.00015 0.00004 -0.00003 0.00000 -0.00008 0.00018 0.00004 -0.00002 0.00000 -0.00012 -0.00003 0.00011 -0.00008 0.00015 0.00004 0.00046 -0.00031 -0.00019 -0.00014 0.00016 -0.00027 0.00011 -0.00003 0.00000 0.00003 -0.00015 -0.00018 0.00004 0.00005 0.00016 0.00006 0.00005 -0.00004 -0.00001 0.00014 0.00003 -0.00018 0.00007 0.00006 -0.00013 0.00003 -0.00011 0.00008 0.00003 -0.00005 0.00001 -0.00006 0.00008 -0.00002 0.00005 -0.00002 0.00025 -0.00015 -0.00010 -0.00005 0.00015 -0.00014 0.00017 -0.00002 -0.00011 -0.00007 -0.00070 -0.00083 -0.00083 -0.00097 -0.00094 -0.00090 0.00038 0.00041 0.00045 0.00087 0.00085 0.00084 -0.00053 -0.00055 -0.00056 0.00046 0.00073 0.00064 0.00180 0.00207 0.00198 -0.00008 -0.00004 0.00008 -0.00041 -0.00037 -0.00025 0.00022 0.00006 0.00055 0.00039 0.00009 0.00039 -0.00030 0.00001 0.00089 0.00070 0.00064 0.00061 0.00041 0.00036 0.00058 0.00038 0.00033 -0.00075 -0.00091 -0.00072 -0.00030 -0.00047 -0.00027 -0.00013 -0.00029 -0.00009 -0.00010 -0.00021 -0.00020 -0.00065 -0.00076 -0.00075 -0.00064 -0.00076 -0.00074 0.00022 0.00018 0.00024 0.00021 0.00028 0.00024 -0.00039 -0.00032 -0.00014 -0.00016 -0.00009 0.00009 -0.00019 -0.00012 0.00006 0.00053 0.00056 0.00052 0.00062 0.00065 0.00061 0.00034 0.00038 0.00034 0.00018 0.00022 0.00008 0.00036 0.00040 0.00026 0.00020 0.00023 0.00010 0.00018 0.00046 0.00024 0.00012 0.00041 0.00018 0.00024 0.00053 0.00030 -0.00045 -0.00054 -0.00064 -0.00057 -0.00066 -0.00076 -0.00052 -0.00061 -0.00071 0.00129 0.00183 0.00133 0.00186 0.00143 0.00196 -0.00046 -0.00030 -0.00046 -0.00028 -0.00012 -0.00028 -0.00027 -0.00011 -0.00027 -0.00027 -0.00012 -0.00025 -0.00010 0.00021 0.00008 0.00017 0.00004 -0.00151 -0.00207 -0.00158 -0.00214 -0.00207 -0.00262 -0.00016 -0.00038 0.00043 0.00021 0.00017 0.00003 -0.00001 -0.00015 -0.00013 -0.00008 -0.00001 0.00005 0.00103 0.00119 0.00109 0.00073 0.00089 0.00079 -0.00499 -0.00497 -0.00490 -0.00477 -0.00475 -0.00468 0.00005 0.00006 0.00019 0.00021 0.00002 0.00001 -0.00003 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="335">2.78782 1.87215 2.40159 2.84956 2.82399 2.81926 2.84572 2.71064 2.63674 2.94878 2.97382 2.95606 2.87372 2.90014 2.09697 2.96475 2.08527 2.95856 2.92974 2.10130 2.91870 2.92290 2.09192 2.08858 2.08526 2.92394 2.08607 2.08862 2.09067 2.10646 2.68637 2.65332 2.89413 2.08454 2.09515 2.57586 2.66451 2.07969 2.09200 2.68204 2.07111 2.88722 2.86065 2.08555 2.67914 2.06102 2.67301 2.07002 2.07077 2.07839 2.09030 2.08635 2.08469 2.09418 2.09293 1.89948 1.90160 2.00307 2.00672 1.89756 2.19332 2.19225 2.00067 1.74832 2.06775 1.91111 1.78254 1.95638 1.83345 1.93581 1.90395 1.99385 1.87780 1.91540 1.78891 1.96175 1.90778 2.01863 1.91451 1.87035 1.92832 2.00045 1.86406 1.94570 1.86593 1.85083 1.90923 1.96507 1.85214 1.91730 1.90930 1.90930 1.89582 1.91638 1.91671 1.93826 1.94352 1.85301 1.80043 1.96389 1.90294 1.97489 1.93737 1.88344 1.83119 1.94331 1.93827 1.95174 1.92734 1.87317 1.91018 2.27298 2.09656 1.97328 1.87865 1.89627 1.95242 1.90896 1.84938 1.98738 2.11597 2.17973 1.90423 2.25469 2.12425 1.93768 1.82063 1.92742 1.96667 1.92759 1.88060 2.07753 2.10761 2.09803 2.12545 2.11669 2.04062 2.23806 2.04793 1.99674 2.05073 2.10264 2.12980 2.09793 2.09279 2.09244 2.11906 2.07676 2.08736 1.87681 1.93615 1.97130 1.89516 1.90327 1.87984 1.97134 1.93429 1.93675 1.87463 1.88331 1.85866 1.21477 -2.94561 -0.92940 -0.29306 -2.45566 1.71580 1.98549 -0.17711 -2.28884 -0.17185 -2.28623 1.91061 -2.44841 1.72039 -0.36595 -0.76868 -2.93399 1.35391 1.45757 -0.70774 -2.70302 0.45221 -1.72639 2.48238 -2.70018 1.40440 -0.67001 -0.23930 2.90988 2.91308 -0.22093 -3.04624 0.12669 0.08278 -3.02748 -1.41912 0.70608 2.83713 0.62440 2.74960 -1.40253 2.75615 -1.40184 0.72922 -2.73596 -0.59534 1.52191 1.59911 -2.54345 -0.42621 -0.47715 1.66347 -2.50247 -0.72531 -2.85950 1.33477 1.38381 -0.75038 -2.83930 -2.93409 1.21491 -0.87401 2.57903 -0.65375 0.36283 -2.86995 -1.68115 1.36926 1.08028 -1.04234 -3.07361 -0.98762 -3.11024 1.14167 -3.09795 1.06261 -0.96865 2.81211 0.59637 -1.44785 0.76596 -1.44978 2.78919 -1.37485 2.69260 0.64838 -1.05126 1.08569 -3.10928 1.19450 -2.95174 -0.86352 -3.07332 -0.93637 1.15185 -3.09403 1.15419 -0.94996 0.98237 -1.05259 3.12644 -1.04227 -3.07723 1.10181 1.16358 -3.01043 -0.94931 -1.00167 1.10751 -3.11455 -3.09770 -0.98852 1.07260 -2.06439 1.09236 0.06801 -3.05843 2.16404 -0.96240 0.56724 2.67608 -1.52252 2.69403 -1.48032 0.60427 -1.46857 0.64027 2.72485 -0.09258 3.04210 3.12947 -0.01904 -3.04432 0.09083 -0.00216 3.13298 0.82569 -2.33170 2.95003 -0.20736 -1.28974 1.83605 3.11958 0.01239 -0.00512 -3.11231 -3.12668 0.02088 0.02334 -3.11228 0.01798 -3.13117 -3.11720 0.01683 0.12831 -1.94167 2.22903 -3.04446 1.16875 -0.94374 0.12561 -1.97884 2.24305 -3.04954 1.12920 -0.93210 -0.00714 3.13292 3.12838 -0.01474 -0.01342 3.12972 3.13574 -0.00432</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000120 0.000015 0.009209 0.001375</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">-4.588835e-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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">17 44 19 6 12 14 7 16 19 6 7 11 13 10 26 8 27 9 17 28 10 15 29 30 31 12 32 33 34 35 16 18 15 36 37 20 21 38 39 22 40 24 25 41 23 42 23 43 45 46 47 48 49 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4752 0.9907 1.2709 1.5082 1.4946 1.4921 1.5058 1.4343 1.3953 1.5604 1.5738 1.5642 1.5209 1.5347 1.1096 1.5689 1.1035 1.5656 1.5504 1.1119 1.5445 1.5469 1.107 1.1052 1.1035 1.5473 1.1039 1.1052 1.1063 1.1147 1.4215 1.4041 1.5314 1.1031 1.1086 1.3631 1.41 1.1005 1.1071 1.4193 1.096 1.5279 1.5138 1.1036 1.4177 1.0906 1.4145 1.0954 1.0958 1.0998 1.1061 1.1041 1.1032 1.1082 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">17 6 6 12 7 7 16 6 6 6 7 7 11 3 3 3 5 5 10 4 4 4 5 5 8 7 7 7 9 9 17 8 8 8 10 10 15 6 6 6 9 9 30 5 5 5 12 12 32 3 3 3 11 11 34 5 5 16 3 3 3 15 15 36 9 9 14 4 4 13 1 1 1 8 8 38 13 13 22 2 2 4 15 15 25 16 16 23 18 18 23 21 21 22 19 19 19 46 46 47 20 20 20 49 49 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">44 12 14 14 16 19 19 7 11 13 11 13 13 5 10 26 10 26 26 5 8 27 8 27 27 9 17 28 17 28 28 10 15 29 15 29 29 9 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 16 18 18 15 36 37 36 37 37 14 20 20 13 21 21 8 38 39 38 39 39 22 40 40 4 24 24 25 41 41 23 42 42 23 43 43 22 45 45 46 47 48 47 48 48 49 50 51 50 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">108.8278 108.9383 114.7359 114.95 108.7264 125.673 125.5976 114.6529 100.1816 118.4371 109.4988 102.1264 112.1037 105.0593 110.92 109.0719 114.2325 107.5885 109.7517 102.4975 112.4079 109.3128 115.6568 109.6833 107.1617 110.4838 114.604 106.8038 111.4899 106.9097 106.0483 109.3923 112.5827 106.1267 109.8546 109.3858 109.4012 108.6179 109.8054 109.8172 111.0575 111.3473 106.1765 103.1573 112.5148 109.0387 113.1505 111.0049 107.9133 104.9241 111.333 111.0523 111.8275 110.4287 107.3311 109.4469 130.2259 120.129 113.0521 107.6365 108.6216 111.8833 109.3866 105.9695 113.8592 121.252 124.8829 109.1057 129.1842 121.7087 111.0293 104.3244 110.4308 112.6792 110.4338 107.7471 119.0309 120.7594 120.2088 121.7712 121.2753 116.929 128.2272 117.3341 114.4124 117.4966 120.4783 122.024 120.2006 119.9106 119.8874 121.4162 118.9854 119.5983 107.5303 110.9342 112.933 108.5934 109.0554 107.7098 112.9411 110.8345 110.9583 107.4096 107.9119 106.497</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="173">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="173">44 44 44 12 12 12 14 14 14 6 6 6 14 14 14 6 6 6 12 12 12 16 16 16 19 19 19 7 7 19 19 7 7 16 16 7 7 7 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 7 7 7 13 13 13 6 6 7 7 11 11 3 3 3 5 5 5 26 26 26 4 4 4 5 5 5 27 27 27 7 7 7 17 17 17 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 15 15 15 29 29 29 8 8 10 10 29 29 5 5 5 32 32 32 33 33 33 5 5 18 18 5 5 16 16 3 3 36 36 37 37 9 9 14 14 4 4 13 13 13 13 40 40 2 2 2 4 4 4 15 15 15 41 41 41 16 16 42 42 18 18 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="173">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="173">17 17 17 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 7 7 7 7 7 7 16 16 16 16 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="173">8 38 39 5 10 26 5 10 26 11 34 35 11 34 35 15 36 37 15 36 37 5 8 27 5 8 27 13 21 13 21 2 24 2 24 3 10 26 3 10 26 3 10 26 4 8 27 4 8 27 4 8 27 12 32 33 12 32 33 12 32 33 16 18 16 18 16 18 9 30 31 9 30 31 9 30 31 9 17 28 9 17 28 9 17 28 10 15 29 10 15 29 10 15 29 1 38 39 1 38 39 1 38 39 6 30 31 6 30 31 6 30 31 14 20 14 20 14 20 3 34 35 3 34 35 3 34 35 4 21 4 21 22 40 22 40 9 20 9 20 9 20 25 41 25 41 23 42 23 42 23 43 23 43 46 47 48 46 47 48 49 50 51 49 50 51 22 45 22 45 21 45 21</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.518636"
                                 y3="1.977098"
                                 z3="-3.096658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.769284"
                                 y3="2.745423"
                                 z3="1.127272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.058943"
                                 y3="-2.154847"
                                 z3="0.478064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.285528"
                                 y3="1.092958"
                                 z3="0.610467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.12842"
                                 y3="-1.026105"
                                 z3="0.416458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.893799"
                                 y3="-1.84716"
                                 z3="-0.425635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.105263"
                                 y3="0.533998"
                                 z3="0.434687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.787217"
                                 y3="1.148118"
                                 z3="-0.814954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.925985"
                                 y3="0.229944"
                                 z3="-1.327449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.337933"
                                 y3="-1.139141"
                                 z3="-1.702562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.089171"
                                 y3="-1.59596"
                                 z3="1.844333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.564801"
                                 y3="-2.027566"
                                 z3="1.893397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.577822"
                                 y3="-1.148907"
                                 z3="0.014341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.270064"
                                 y3="-1.326461"
                                 z3="0.201599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.027727"
                                 y3="0.079477"
                                 z3="-0.296015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.238083"
                                 y3="0.10101"
                                 z3="0.197492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.192722"
                                 y3="1.446211"
                                 z3="-1.968987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.29809"
                                 y3="-2.248465"
                                 z3="-0.416544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.609343"
                                 y3="2.378255"
                                 z3="1.089887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.764544"
                                 y3="1.131661"
                                 z3="0.089324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.601439"
                                 y3="0.250391"
                                 z3="-0.026241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.676968"
                                 y3="-2.103519"
                                 z3="-0.663359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.313787"
                                 y3="-0.878899"
                                 z3="-0.463863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.46048"
                                 y3="3.232543"
                                 z3="1.543772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.880051"
                                 y3="1.090077"
                                 z3="1.076994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.438562"
                                 y3="-2.840596"
                                 z3="-0.676302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.730776"
                                 y3="0.79783"
                                 z3="1.323133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.239462"
                                 y3="2.122301"
                                 z3="-0.499571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.35267"
                                 y3="0.701029"
                                 z3="-2.252917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.081864"
                                 y3="-1.749716"
                                 z3="-2.249203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.48294"
                                 y3="-1.020688"
                                 z3="-2.39832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.164079"
                                 y3="-0.868945"
                                 z3="2.63061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.579601"
                                 y3="-2.46046"
                                 z3="2.013095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.67521"
                                 y3="-3.030991"
                                 z3="2.3569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.169152"
                                 y3="-1.324012"
                                 z3="2.496519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.925313"
                                 y3="-1.32455"
                                 z3="1.102743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.845124"
                                 y3="-1.879386"
                                 z3="-0.583255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.65071"
                                 y3="0.521533"
                                 z3="-2.375643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.989915"
                                 y3="2.151331"
                                 z3="-1.680088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.815699"
                                 y3="-3.213303"
                                 z3="-0.560294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.586464"
                                 y3="2.121768"
                                 z3="-0.334289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.097501"
                                 y3="1.209367"
                                 z3="0.140835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.248619"
                                 y3="-2.962383"
                                 z3="-1.008516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.837546"
                                 y3="2.879888"
                                 z3="-2.910079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.384104"
                                 y3="-0.787177"
                                 z3="-0.649603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.829943"
                                 y3="4.236865"
                                 z3="1.812727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.025859"
                                 y3="2.822326"
                                 z3="2.439736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.308362"
                                 y3="3.363345"
                                 z3="0.771076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.88742"
                                 y3="0.16756"
                                 z3="1.676293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.852737"
                                 y3="1.150029"
                                 z3="0.565809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.827942"
                                 y3="1.934198"
                                 z3="1.777283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 26 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,22,23,18,21,11,12,10,14,17,19,15,9,8,13,16,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,17.3,18.3,25.1/rA:51OO1NNCCCCCCCCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s7;s8;s6s9;s5;s3s11;s5;s3;s9s14;s4s13;s1s8;s13;s2s4;s15;s16;s18;s21s22;s19;s20;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s20;s21;s22;s1;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3383066 0.2029118 0.1726961</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-9.95292 -9.94182 -9.94015 -9.93017 -9.92566 -9.92139 -9.91809 -9.91399 -9.90833 -9.90556 -9.90402 -9.90144 -9.90144 -9.89848 -9.89808 -9.89683 -9.89577 -9.89515 -9.89352 -9.89135 -0.97776 -0.94329 -0.88119 -0.85054 -0.77905 -0.76394 -0.74859 -0.71519 -0.69957 -0.68969 -0.67589 -0.65919 -0.65377 -0.64768 -0.60813 -0.59894 -0.57936 -0.56105 -0.54985 -0.52937 -0.52240 -0.50259 -0.50113 -0.46568 -0.45785 -0.44993 -0.44940 -0.44170 -0.43147 -0.42247 -0.41936 -0.41580 -0.40649 -0.40231 -0.39446 -0.38737 -0.38343 -0.37647 -0.37248 -0.36954 -0.36428 -0.35841 -0.35449 -0.34968 -0.34404 -0.33660 -0.33565 -0.33122 -0.32761 -0.32461 -0.31866 -0.31470 -0.31119 -0.29733 -0.29214 -0.28876 -0.28008 -0.27089 -0.26656 -0.26021 -0.22633 -0.22211 -0.20789 -0.20397 -0.18401 -0.15968</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.04336 -0.03353 -0.02024 0.00114 0.03184 0.04681 0.06408 0.07040 0.07674 0.08572 0.09141 0.09290 0.09762 0.10695 0.10862 0.11097 0.11329 0.11644 0.12633 0.12911 0.13324 0.13619 0.14106 0.14185 0.14425 0.14664 0.15220 0.15371 0.15756 0.16242 0.16353 0.17145 0.17271 0.17803 0.18076 0.18578 0.19220 0.19343 0.19941 0.20502 0.21072 0.21505 0.21703 0.22396 0.22829 0.23407 0.23977 0.24871 0.25034 0.25786 0.26129 0.26580 0.26765 0.27692 0.27900 0.28024 0.28924 0.29303 0.29441 0.29905 0.30753 0.31054 0.31500 0.32255 0.33038 0.33743 0.33975 0.34388 0.35550 0.35819 0.36082 0.37425 0.37506 0.38232 0.38514 0.38718 0.39068 0.39642 0.39867 0.40379 0.40904 0.41462 0.42364 0.42870 0.43370 0.43637 0.43963 0.44856 0.45355 0.45430 0.46629 0.47431 0.48612 0.49443 0.49752 0.50861 0.51018 0.51909 0.52325 0.52920 0.54706 0.55050 0.55222 0.55847 0.57253 0.57654 0.58247 0.59627 0.60111 0.61925 0.62558 0.63846 0.64777 0.65045 0.67115 0.67646 0.68755 0.70356 0.71683 0.72495 0.74012 0.74629 0.76717 0.77387 0.78975 0.80550 0.81154 0.83825 0.85552 0.86473 0.86833 0.87915 0.90267 0.90612 0.90826 0.91499 0.92616 0.93834 0.94786 0.95524 0.97092 0.97614 0.99077 1.01199 1.01531 1.02434 1.03068 1.03673 1.04693 1.05147 1.06198 1.07768 1.08643 1.09516 1.10241 1.11224 1.12000 1.12642 1.14414 1.14747 1.16196 1.18072 1.19324 1.19792 1.20755 1.21692 1.24207 1.25082 1.26046 1.28110 1.29523 1.30474 1.33273 1.36933 1.38080 1.39252 1.42620 1.46094 1.47426 1.48929 1.52385 1.55548 1.65246 1.67848 1.69996 1.73713 22.33807 22.42145 22.43640 22.53819 22.55324 22.57975 22.59481 22.60559 22.61850 22.62605 22.63345 22.67530 22.68274 22.69309 22.70585 22.71362 22.72201 22.73429 22.76834 22.79621 22.82231 31.56202 31.59142 41.51058 41.55805</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="302">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="302">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="302">-18.76051 -18.73660 -14.03701 -13.98530 -10.00294 -9.95292 -9.94182 -9.94015 -9.93017 -9.92566 -9.92139 -9.91809 -9.91399 -9.90833 -9.90556 -9.90402 -9.90144 -9.90144 -9.89848 -9.89808 -9.89683 -9.89577 -9.89515 -9.89352 -9.89135 -0.97776 -0.94329 -0.88119 -0.85054 -0.77905 -0.76394 -0.74859 -0.71519 -0.69957 -0.68969 -0.67589 -0.65919 -0.65377 -0.64768 -0.60813 -0.59894 -0.57936 -0.56105 -0.54985 -0.52937 -0.52240 -0.50259 -0.50113 -0.46568 -0.45785 -0.44993 -0.44940 -0.44170 -0.43147 -0.42247 -0.41936 -0.41580 -0.40649 -0.40231 -0.39446 -0.38737 -0.38343 -0.37647 -0.37248 -0.36954 -0.36428 -0.35841 -0.35449 -0.34968 -0.34404 -0.33660 -0.33565 -0.33122 -0.32761 -0.32461 -0.31866 -0.31470 -0.31119 -0.29733 -0.29214 -0.28876 -0.28008 -0.27089 -0.26656 -0.26021 -0.22633 -0.22211 -0.20789 -0.20397 -0.18401 -0.15968 -0.04336 -0.03353 -0.02024 0.00114 0.03184 0.04681 0.06408 0.07040 0.07674 0.08572 0.09141 0.09290 0.09762 0.10695 0.10862 0.11097 0.11329 0.11644 0.12633 0.12911 0.13324 0.13619 0.14106 0.14185 0.14425 0.14664 0.15220 0.15371 0.15756 0.16242 0.16353 0.17145 0.17271 0.17803 0.18076 0.18578 0.19220 0.19343 0.19941 0.20502 0.21072 0.21505 0.21703 0.22396 0.22829 0.23407 0.23977 0.24871 0.25034 0.25786 0.26129 0.26580 0.26765 0.27692 0.27900 0.28024 0.28924 0.29303 0.29441 0.29905 0.30753 0.31054 0.31500 0.32255 0.33038 0.33743 0.33975 0.34388 0.35550 0.35819 0.36082 0.37425 0.37506 0.38232 0.38514 0.38718 0.39068 0.39642 0.39867 0.40379 0.40904 0.41462 0.42364 0.42870 0.43370 0.43637 0.43963 0.44856 0.45355 0.45430 0.46629 0.47431 0.48612 0.49443 0.49752 0.50861 0.51018 0.51909 0.52325 0.52920 0.54706 0.55050 0.55222 0.55847 0.57253 0.57654 0.58247 0.59627 0.60111 0.61925 0.62558 0.63846 0.64777 0.65045 0.67115 0.67646 0.68755 0.70356 0.71683 0.72495 0.74012 0.74629 0.76717 0.77387 0.78975 0.80550 0.81154 0.83825 0.85552 0.86473 0.86833 0.87915 0.90267 0.90612 0.90826 0.91499 0.92616 0.93834 0.94786 0.95524 0.97092 0.97614 0.99077 1.01199 1.01531 1.02434 1.03068 1.03673 1.04693 1.05147 1.06198 1.07768 1.08643 1.09516 1.10241 1.11224 1.12000 1.12642 1.14414 1.14747 1.16196 1.18072 1.19324 1.19792 1.20755 1.21692 1.24207 1.25082 1.26046 1.28110 1.29523 1.30474 1.33273 1.36933 1.38080 1.39252 1.42620 1.46094 1.47426 1.48929 1.52385 1.55548 1.65246 1.67848 1.69996 1.73713 22.33807 22.42145 22.43640 22.53819 22.55324 22.57975 22.59481 22.60559 22.61850 22.62605 22.63345 22.67530 22.68274 22.69309 22.70585 22.71362 22.72201 22.73429 22.76834 22.79621 22.82231 31.56202 31.59142 41.51058 41.55805</array>
                     <matrix cols="302"
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                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="2.305947"
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                                 x3="3.628367"
                                 y3="0.31405"
                                 z3="-0.053067">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="3.748023"
                                 y3="-2.037063"
                                 z3="-0.800934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a23"
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                                 y3="-0.790484"
                                 z3="-0.54773">
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                           </atom>
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                                 id="a24"
                                 x3="0.366214"
                                 y3="3.081981"
                                 z3="1.794415">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-4.947863"
                                 y3="1.20801"
                                 z3="1.02972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-0.449609"
                                 y3="-2.892692"
                                 z3="-0.576004">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-0.756958"
                                 y3="0.75581"
                                 z3="1.252667">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="-1.225981"
                                 y3="2.047755"
                                 z3="-0.611841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.333081"
                                 y3="0.596697"
                                 z3="-2.29567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.152865"
                                 y3="-1.902068"
                                 z3="-2.141333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.547428"
                                 y3="-1.213225"
                                 z3="-2.399693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.437947"
                                 y3="-0.974133"
                                 z3="2.614715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.465981"
                                 y3="-2.614212"
                                 z3="1.907557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.841348"
                                 y3="-2.529086"
                                 z3="2.703665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.988002"
                                 y3="-0.782579"
                                 z3="2.344032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.97725"
                                 y3="-1.39166"
                                 z3="1.077706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.802006"
                                 y3="-1.987807"
                                 z3="-0.575393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.686908"
                                 y3="0.469939"
                                 z3="-2.455268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.026425"
                                 y3="2.047988"
                                 z3="-1.697638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.888085"
                                 y3="-3.183752"
                                 z3="-0.7204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.543052"
                                 y3="2.094843"
                                 z3="-0.42992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.097608"
                                 y3="1.27587"
                                 z3="0.157233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.341502"
                                 y3="-2.87232"
                                 z3="-1.188282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.778549"
                                 y3="2.889185"
                                 z3="-2.955822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.439224"
                                 y3="-0.670064"
                                 z3="-0.737625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.738938"
                                 y3="4.066624"
                                 z3="2.112461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.055521"
                                 y3="2.563067"
                                 z3="2.675548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.450721"
                                 y3="3.22406"
                                 z3="1.065472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.116486"
                                 y3="0.259889"
                                 z3="1.567896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.891302"
                                 y3="1.465786"
                                 z3="0.508574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.777755"
                                 y3="2.00173"
                                 z3="1.783129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 26 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,22,23,18,21,11,12,10,14,17,19,15,9,8,13,16,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,17.3,18.3,25.1/rA:51OO1NNCCCCCCCCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s7;s8;s6s9;s5;s3s11;s5;s3;s9s14;s4s13;s1s8;s13;s2s4;s15;s16;s18;s21s22;s19;s20;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s20;s21;s22;s1;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3359004 0.1963977 0.1729914</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= 293 293 293 295 296 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 20503 NPrTT= 103888 LenC2= 18660 LenP2D= 59394.</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= 302 RedAO= T EigKep= 5.14D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 294 295 295 295 296 MxSgAt= 51 MxSgA2= 51.</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">-1073.85053732570</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.85528903426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004751708554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.15295002360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297660989344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.19411660554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041166581942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.31969388744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125577281898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32228455595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002590668509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32299698667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000712430719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32317260670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175620028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32318104909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008442393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32302622837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000154820715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32303434152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008113146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32303185555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002485969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32303490464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003049085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32303497299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32303497510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32303497553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32303497562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.32303497567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1074.32303498</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.069753960319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.310151218463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.761408880672e+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=      295888 IEndB=      295888 NGot=   402653184 MDV=   402465443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402465443 LenY=   402373798</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">-1.43032765e+00 1.31799040e-01 4.94572907e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007925303 -0.000680340 -0.024521643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.069142361 0.027494787 0.004750934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001249531 0.016183067 0.006985978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003968346 -0.006213836 0.004768717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008245 0.002466201 0.002877970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002122984 -0.015291596 -0.001279299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001558621 0.004196493 0.008807938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001524159 0.003857020 -0.002204769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002810313 0.004381549 -0.014079409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001193501 -0.002942609 -0.007745818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006457323 -0.007285653 0.005055809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006731192 -0.014884518 0.003180086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001927267 0.019662155 0.000221015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013063520 -0.014551600 -0.005208297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008074146 -0.009025297 -0.002641573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017536674 0.002822095 0.003377512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007808135 -0.006292309 0.002887354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000453104 -0.008942919 -0.002157340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054114379 -0.034160891 -0.009543387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007470515 0.009850947 0.008063534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012214592 0.011263909 0.001417932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002831049 -0.012028974 -0.003443593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009687471 0.003483368 -0.000899816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008168186 0.013846400 0.006312476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008041281 -0.000066289 0.007231043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001665799 0.008489666 0.000437159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004351655 -0.001959615 -0.006365354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001899 -0.004983461 -0.003588696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005326224 -0.002453766 0.007893365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080132 -0.000729825 0.002036886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002583336 -0.002364901 0.002792755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000633885 0.003099628 0.000628592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000432809 -0.000414830 -0.002738460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002201253 0.003948963 0.004389665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002924204 0.002153292 -0.002939638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006254188 -0.003480151 -0.005485380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000406586 0.003919693 0.003080491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002382727 0.005312795 0.006492220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003462669 -0.001997991 0.004717898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002246107 -0.004633327 -0.000762864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003647583 0.004421214 -0.005679309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001170167 -0.001535075 -0.000342255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003198233 -0.003969026 -0.001725729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004053257 0.011551141 0.002738705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003712730 -0.000011783 -0.000881720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002837159 -0.002342562 -0.001193906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002690354 -0.003516667 0.002616656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002737736 -0.000900952 -0.001847997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109708 -0.000886163 0.001333637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005688179 0.001176714 -0.000790602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000761210 0.004965830 0.002970525</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069142361</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010079824</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">-1074.34129726517</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131419692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016931752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131409054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000106379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131424106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131424979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131425251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131425284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131425292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-1074.34131425</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">1.068907098222e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.278353976136e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.745935410481e+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=      295888 IEndB=      295888 NGot=   402653184 MDV=   402465443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402465443 LenY=   402373798</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="302">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                     <array dataType="xsd:string" dictRef="x:label" size="302">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="302">-18.763952 -18.734185 -14.045344 -13.987439 -10.004199 -9.955226 -9.945339 -9.944230 -9.932654 -9.928668 -9.925409 -9.923176 -9.918491 -9.913729 -9.910097 -9.908480 -9.908295 -9.906186 -9.904993 -9.904308 -9.903622 -9.903014 -9.900655 -9.897991 -9.897864 -0.949705 -0.929251 -0.882702 -0.852714 -0.776106 -0.759645 -0.747518 -0.710061 -0.698502 -0.689246 -0.676592 -0.657674 -0.652541 -0.647679 -0.608930 -0.598671 -0.580713 -0.563205 -0.551334 -0.528501 -0.523232 -0.503637 -0.499269 -0.463784 -0.458769 -0.448568 -0.446767 -0.439989 -0.433409 -0.423308 -0.418337 -0.412684 -0.405856 -0.400266 -0.394602 -0.384778 -0.384055 -0.375589 -0.369989 -0.368575 -0.363029 -0.359321 -0.352700 -0.349681 -0.343121 -0.337523 -0.332636 -0.330888 -0.327289 -0.326738 -0.319535 -0.314954 -0.311853 -0.306949 -0.293153 -0.290812 -0.282660 -0.274668 -0.270044 -0.258915 -0.226845 -0.222960 -0.207712 -0.201857 -0.188104 -0.159676 -0.050630 -0.039045 -0.024447 -0.006129 0.030212 0.045027 0.064492 0.073627 0.074874 0.081062 0.088106 0.089340 0.094425 0.102206 0.106888 0.107672 0.112860 0.115886 0.121093 0.126622 0.131290 0.132355 0.137254 0.137997 0.140113 0.144925 0.146678 0.152409 0.153920 0.157894 0.160686 0.167059 0.170457 0.174661 0.176709 0.184080 0.185673 0.185928 0.191417 0.200470 0.203090 0.205238 0.208980 0.219135 0.220666 0.230990 0.233464 0.239284 0.244700 0.252104 0.256801 0.262711 0.265433 0.269049 0.270991 0.274493 0.281544 0.287032 0.287179 0.292939 0.297335 0.304174 0.308227 0.319240 0.325761 0.329460 0.334004 0.337918 0.347171 0.348874 0.356850 0.366469 0.367967 0.373587 0.375685 0.379931 0.387761 0.391581 0.398148 0.399080 0.400488 0.402216 0.416880 0.418576 0.425863 0.428139 0.435225 0.439341 0.445353 0.456933 0.457373 0.463255 0.474480 0.486263 0.493203 0.494556 0.505989 0.507251 0.515160 0.517393 0.523341 0.537744 0.547240 0.558344 0.570673 0.573044 0.579379 0.583055 0.602764 0.610034 0.615773 0.623801 0.634729 0.648126 0.659702 0.675807 0.677206 0.691167 0.708909 0.717680 0.733740 0.759121 0.763491 0.775536 0.783819 0.794787 0.818733 0.828986 0.850813 0.854505 0.862180 0.873238 0.886970 0.899243 0.902302 0.916825 0.929450 0.934157 0.940932 0.953576 0.961053 0.966190 0.985433 1.008740 1.010902 1.017799 1.027342 1.028857 1.044952 1.053885 1.063419 1.073279 1.079579 1.093093 1.100606 1.105839 1.118283 1.131998 1.140738 1.144001 1.158868 1.170654 1.185548 1.195867 1.198114 1.231748 1.243142 1.249875 1.253170 1.275881 1.293573 1.307593 1.334871 1.367877 1.369954 1.394736 1.401205 1.454921 1.463704 1.477829 1.506285 1.542996 1.628562 1.671518 1.691041 1.708513 22.339434 22.419113 22.430985 22.530279 22.552784 22.575178 22.584402 22.595365 22.612211 22.617651 22.625170 22.669951 22.677074 22.679884 22.698378 22.709723 22.714015 22.723290 22.746957 22.779207 22.804569 31.553673 31.584810 41.494839 41.554379</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="302">29.118800 29.117520 22.044485 22.048336 15.958079 15.957283 15.953475 15.958620 15.957921 15.956103 15.957111 15.958158 15.956758 15.951700 15.957228 15.955266 15.954424 15.954635 15.955729 15.956117 15.955780 15.956201 15.954085 15.955644 15.956730 2.375003 2.536410 1.951501 1.649270 1.561078 1.506290 1.505919 1.493240 1.477971 1.566368 1.588999 1.571776 1.525401 1.583029 1.601525 1.405417 1.530053 1.496645 1.564664 1.434190 1.370454 1.399041 1.437371 1.322799 1.298716 1.160186 1.155582 1.287653 1.230864 1.366430 1.302244 1.275270 1.174007 1.279155 1.321640 1.201708 1.219464 1.256012 1.187346 1.036191 1.336513 1.248354 1.306962 1.282177 1.805972 1.234971 1.352876 1.399735 1.394911 1.400919 1.296695 1.331373 1.346396 1.380762 1.473714 1.543341 1.507878 1.639268 1.555682 1.534370 2.011508 1.210613 1.446811 2.358044 1.676064 1.764571 1.748862 1.436654 1.409220 1.879719 1.418350 1.220132 1.440390 1.374231 1.237416 1.199071 1.512620 1.351603 1.439263 1.254857 1.372811 1.360801 1.338438 1.430273 1.515989 1.296637 1.276907 1.398984 1.197556 1.407932 1.265708 1.417010 1.244479 1.306745 1.248635 1.332807 1.161765 1.262405 1.372964 1.426784 1.366175 1.286802 1.306850 1.549472 1.230297 1.657873 1.406663 1.601605 1.518689 1.426980 1.483577 1.600980 1.488216 1.318257 1.809146 1.680874 1.472575 1.324371 1.518621 1.488405 1.530484 1.683335 1.496757 1.621829 1.606738 1.757178 1.644481 1.566547 1.799186 1.701238 1.759723 1.732604 1.718825 1.571428 1.737454 1.716521 1.844114 1.723286 2.035897 1.935718 1.918699 1.971581 2.153867 1.943012 1.906551 2.356433 1.901906 2.335545 2.412785 2.189673 2.020658 1.960475 2.112248 2.076238 2.128095 1.863131 2.058623 2.302041 2.397913 2.320951 2.037967 2.275473 2.153451 2.141860 2.354127 2.242832 2.184853 2.031862 2.022923 2.167265 1.865159 2.011378 2.133622 2.228431 1.925249 2.368379 2.375253 2.950310 2.437020 2.000610 2.051609 2.131695 2.402565 2.258668 2.526108 2.204947 2.112587 2.444661 2.143463 2.393968 2.448698 2.556838 2.433366 2.577930 2.705965 3.037547 2.746101 2.596293 2.829650 3.033075 2.784296 2.702626 2.868610 2.836583 2.928420 2.780582 2.847512 2.929447 2.854403 2.792507 2.875140 2.776110 2.862420 2.895528 2.759895 2.908228 2.753810 2.820279 2.867703 2.739983 2.791317 2.811288 2.892427 2.856733 2.892482 2.855438 2.734911 2.781626 2.715089 2.861487 2.814518 2.804946 2.929118 2.699210 2.746115 2.776881 2.820798 2.988152 2.841569 3.000599 2.899987 3.130269 3.175499 3.456676 3.183854 3.017185 3.442107 3.121456 3.811189 5.058955 4.393018 4.482813 57.409640 57.410266 57.404583 57.411906 57.406345 57.406203 57.406350 57.402682 57.397066 57.389930 57.394062 57.403100 57.392469 57.390362 57.395284 57.401716 57.403381 57.395671 57.392674 57.404794 57.388179 80.071826 80.070994 105.849373 105.845339</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.068907098222D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14614S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 21:05:15 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="302">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="302">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="51">-0.429959 -0.271544 -0.040414 -0.237137 0.219747 -0.232321 -0.234867 -0.153748 -0.169555 -0.542334 -0.532844 -0.405235 0.240126 -0.638610 0.445310 0.246845 -0.432241 -0.443238 0.152555 -0.361108 -0.359703 -0.255661 -0.222692 -0.791032 -0.742983 0.233453 0.262166 0.203141 0.249844 0.221081 0.242271 0.246231 0.233573 0.229061 0.187451 0.229196 0.229552 0.244189 0.230047 0.240603 0.207767 0.307415 0.225104 0.332324 0.227258 0.268046 0.239468 0.230439 0.219770 0.231605 0.221588</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.48246791e+00 -1.57408029e-01 4.11472219e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.7681 -0.4001 1.0459</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9309</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.8786 -146.3993 -156.1638</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.7105 -8.2911 0.3536</array>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200735</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H26N2O2)]</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="-0.48373"
                        y3="1.97531"
                        z3="-3.19967"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.73487"
                        y3="2.7587"
                        z3="1.29348"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.03731"
                        y3="-2.06493"
                        z3="0.60441"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.27221"
                        y3="1.06529"
                        z3="0.64358"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.16933"
                        y3="-1.05456"
                        z3="0.39902"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8961"
                        y3="-1.89853"
                        z3="-0.36743"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.10109"
                        y3="0.49578"
                        z3="0.40423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7703"
                        y3="1.07296"
                        z3="-0.89207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.93792"
                        y3="0.14394"
                        z3="-1.3660"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38026"
                        y3="-1.26227"
                        z3="-1.67743"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.01647"
                        y3="-1.62183"
                        z3="1.84487"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.55298"
                        y3="-1.74254"
                        z3="1.98109"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.61704"
                        y3="-1.12481"
                        z3="-0.06163"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.30181"
                        y3="-1.38046"
                        z3="0.20566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.07461"
                        y3="0.03901"
                        z3="-0.32211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.24864"
                        y3="0.12746"
                        z3="0.16986"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.21753"
                        y3="1.37798"
                        z3="-2.04745"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.3628"
                        y3="-2.21145"
                        z3="-0.54591"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.5497"
                        y3="2.30595"
                        z3="1.21853"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.79514"
                        y3="1.13417"
                        z3="0.0513"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.62837"
                        y3="0.31405"
                        z3="-0.05307"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.74802"
                        y3="-2.03706"
                        z3="-0.80093"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.36674"
                        y3="-0.79048"
                        z3="-0.54773"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.36621"
                        y3="3.08198"
                        z3="1.79442"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.94786"
                        y3="1.20801"
                        z3="1.02972"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.44961"
                        y3="-2.89269"
                        z3="-0.5760"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.75696"
                        y3="0.75581"
                        z3="1.25267"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.22598"
                        y3="2.04775"
                        z3="-0.61184"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.33308"
                        y3="0.5967"
                        z3="-2.29567"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.15287"
                        y3="-1.90207"
                        z3="-2.14133"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.54743"
                        y3="-1.21322"
                        z3="-2.39969"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.43795"
                        y3="-0.97413"
                        z3="2.61472"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.46598"
                        y3="-2.61421"
                        z3="1.90756"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.84135"
                        y3="-2.52909"
                        z3="2.70367"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.9880"
                        y3="-0.78258"
                        z3="2.34403"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.97725"
                        y3="-1.39166"
                        z3="1.07771"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.80201"
                        y3="-1.98781"
                        z3="-0.57539"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.68691"
                        y3="0.46994"
                        z3="-2.45527"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.02642"
                        y3="2.04799"
                        z3="-1.69764"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.88809"
                        y3="-3.18375"
                        z3="-0.7204"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.54305"
                        y3="2.09484"
                        z3="-0.42992"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.09761"
                        y3="1.27587"
                        z3="0.15723"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.3415"
                        y3="-2.87232"
                        z3="-1.18828"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.77855"
                        y3="2.88919"
                        z3="-2.95582"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.43922"
                        y3="-0.67006"
                        z3="-0.73763"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.73894"
                        y3="4.06662"
                        z3="2.11246"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.05552"
                        y3="2.56307"
                        z3="2.67555"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.45072"
                        y3="3.22406"
                        z3="1.06547"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.11649"
                        y3="0.25989"
                        z3="1.5679"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.8913"
                        y3="1.46579"
                        z3="0.50857"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.77775"
                        y3="2.00173"
                        z3="1.78313"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C 21 H 26 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.23689999999976</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/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,22,23,18,21,11,12,10,14,17,19,15,9,8,13,16,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,17.3,18.3,25.1/rA:51OO1NNCCCCCCCCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s7;s8;s6s9;s5;s3s11;s5;s3;s9s14;s4s13;s1s8;s13;s2s4;s15;s16;s18;s21s22;s19;s20;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s20;s21;s22;s1;s23;s24;s24;s24;s25;s25;s25;/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-23409.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=000200735-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200735</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000287 0.000062 0.050738 0.011141</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">-6.106170e-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">2389.1701374800</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">704</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H26N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.296708"
                                 y3="1.753836"
                                 z3="3.296056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.746211"
                                 y3="2.798208"
                                 z3="-1.265899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.93998"
                                 y3="-2.117868"
                                 z3="-0.643207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.328476"
                                 y3="1.055448"
                                 z3="-0.647681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.260523"
                                 y3="-1.088635"
                                 z3="-0.467862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.766116"
                                 y3="-1.983265"
                                 z3="0.294054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.028307"
                                 y3="0.456299"
                                 z3="-0.387409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.656568"
                                 y3="0.960706"
                                 z3="0.958785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.794994"
                                 y3="-0.006065"
                                 z3="1.428217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.209668"
                                 y3="-1.417995"
                                 z3="1.650176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.028828"
                                 y3="-1.587555"
                                 z3="-1.932166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.510091"
                                 y3="-1.722467"
                                 z3="-2.018923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.724816"
                                 y3="-1.161387"
                                 z3="-0.063444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.197132"
                                 y3="-1.470876"
                                 z3="-0.166285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.967695"
                                 y3="-0.075727"
                                 z3="0.421896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.332621"
                                 y3="0.109146"
                                 z3="-0.255812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.369077"
                                 y3="1.222746"
                                 z3="2.091541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.500612"
                                 y3="-2.259967"
                                 z3="0.339954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.570033"
                                 y3="2.326213"
                                 z3="-1.170747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.714339"
                                 y3="1.026333"
                                 z3="0.128675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.717248"
                                 y3="0.303511"
                                 z3="-0.073659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.892051"
                                 y3="-2.079272"
                                 z3="0.553352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.486252"
                                 y3="-0.813546"
                                 z3="0.339489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.357176"
                                 y3="3.113054"
                                 z3="-1.665092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.902805"
                                 y3="1.131826"
                                 z3="-0.802961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.300531"
                                 y3="-2.98019"
                                 z3="0.437518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.717753"
                                 y3="0.748221"
                                 z3="-1.198008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.133727"
                                 y3="1.94164"
                                 z3="0.74318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.161309"
                                 y3="0.395603"
                                 z3="2.392533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.957168"
                                 y3="-2.090036"
                                 z3="2.109598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.351669"
                                 y3="-1.392694"
                                 z3="2.34363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.447112"
                                 y3="-0.897115"
                                 z3="-2.685164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.520425"
                                 y3="-2.569044"
                                 z3="-2.060666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.815273"
                                 y3="-2.476884"
                                 z3="-2.768354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.969445"
                                 y3="-0.752052"
                                 z3="-2.31856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.903769"
                                 y3="-1.448962"
                                 z3="-1.013042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.661232"
                                 y3="-2.122182"
                                 z3="0.601514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.863786"
                                 y3="0.30248"
                                 z3="2.437277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.156648"
                                 y3="1.919923"
                                 z3="1.746175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.044169"
                                 y3="-3.245981"
                                 z3="0.483518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.45629"
                                 y3="1.965872"
                                 z3="0.647031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.167039"
                                 y3="1.280719"
                                 z3="-0.253286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.509155"
                                 y3="-2.924164"
                                 z3="0.877773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.611067"
                                 y3="2.674357"
                                 z3="3.108005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.563451"
                                 y3="-0.687856"
                                 z3="0.496455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.706317"
                                 y3="4.116967"
                                 z3="-1.947684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.090243"
                                 y3="2.631804"
                                 z3="-2.55489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.434238"
                                 y3="3.208428"
                                 z3="-0.901224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.079681"
                                 y3="0.208726"
                                 z3="-1.380544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.82959"
                                 y3="1.351107"
                                 z3="-0.2363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.769754"
                                 y3="1.963421"
                                 z3="-1.522198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 26 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.23689999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,20,22,23,18,21,11,12,10,14,17,19,15,9,8,13,16,6,7,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,17.3,18.3,25.1/rA:51OO1NNCCCCCCCCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s7;s8;s6s9;s5;s3s11;s5;s3;s9s14;s4s13;s1s8;s13;s2s4;s15;s16;s18;s21s22;s19;s20;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s17;s18;s20;s21;s22;s1;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3359004 0.1963977 0.1729914</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= 20503 NPrTT= 103888 LenC2= 18660 LenP2D= 59394.</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= 302 RedAO= T EigKep= 5.14D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 294 295 295 296 296 MxSgAt= 51 MxSgA2= 51.</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">-1073.88483875677</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.83106543870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053773318068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.15259124531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321525806613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.19061714184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038025896528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.33480970200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144192560162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34024498051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005435278506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34137310962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001128129112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34159395128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220841664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34160847997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014528685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34130525732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000303222650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131163148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006374160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34130790474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003726738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131278683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004882087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131293291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131294091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131294143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131294151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.34131294148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1074.34131294</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.068907078111e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.278353408405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.745934879872e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      296392 IEndB=      296392 NGot=   402653184 MDV=   402464939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402464939 LenY=   402373294</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</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= 402652368 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 820000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 4.48D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.05D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 3.82D-01 4.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.17D-04 5.75D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.04D-08 1.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.57D-12 1.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 2.22D-15 2.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 714 with 156 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 236.38 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">286.023 17.022 243.138 -17.010 -15.928 179.976</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.631 18.774 485.782 -34.237 -54.145 308.843</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">PT15047.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 22:08:16 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-18.76395 -18.73419 -14.04535 -13.98744 -10.00420 -9.95522 -9.94534 -9.94423 -9.93266 -9.92867 -9.92542 -9.92318 -9.91848 -9.91373 -9.91010 -9.90850 -9.90829 -9.90618 -9.90499 -9.90430 -9.90363 -9.90303 -9.90066 -9.89799 -9.89787 -0.94971 -0.92925 -0.88270 -0.85272 -0.77611 -0.75965 -0.74752 -0.71007 -0.69850 -0.68925 -0.67659 -0.65767 -0.65254 -0.64768 -0.60893 -0.59868 -0.58071 -0.56321 -0.55134 -0.52850 -0.52323 -0.50364 -0.49927 -0.46379 -0.45877 -0.44857 -0.44677 -0.43999 -0.43341 -0.42331 -0.41834 -0.41269 -0.40586 -0.40027 -0.39460 -0.38478 -0.38406 -0.37559 -0.36999 -0.36858 -0.36303 -0.35932 -0.35270 -0.34968 -0.34312 -0.33753 -0.33264 -0.33089 -0.32729 -0.32674 -0.31954 -0.31496 -0.31185 -0.30695 -0.29315 -0.29082 -0.28267 -0.27467 -0.27005 -0.25891 -0.22685 -0.22296 -0.20772 -0.20186 -0.18810 -0.15968</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.05063 -0.03904 -0.02445 -0.00613 0.03021 0.04503 0.06450 0.07362 0.07487 0.08106 0.08810 0.08935 0.09442 0.10221 0.10689 0.10767 0.11286 0.11589 0.12109 0.12662 0.13128 0.13235 0.13725 0.13800 0.14011 0.14492 0.14667 0.15240 0.15392 0.15789 0.16068 0.16706 0.17046 0.17466 0.17671 0.18407 0.18567 0.18592 0.19141 0.20047 0.20308 0.20524 0.20898 0.21912 0.22066 0.23098 0.23346 0.23928 0.24470 0.25210 0.25679 0.26271 0.26540 0.26904 0.27099 0.27448 0.28153 0.28703 0.28717 0.29293 0.29732 0.30415 0.30822 0.31923 0.32575 0.32948 0.33400 0.33792 0.34716 0.34886 0.35683 0.36647 0.36795 0.37357 0.37569 0.37993 0.38776 0.39158 0.39815 0.39908 0.40050 0.40221 0.41688 0.41857 0.42585 0.42815 0.43523 0.43934 0.44534 0.45694 0.45737 0.46325 0.47447 0.48625 0.49320 0.49455 0.50596 0.50727 0.51516 0.51738 0.52335 0.53775 0.54725 0.55834 0.57066 0.57303 0.57937 0.58306 0.60274 0.61004 0.61575 0.62380 0.63471 0.64814 0.65969 0.67581 0.67720 0.69115 0.70891 0.71767 0.73374 0.75909 0.76348 0.77553 0.78381 0.79479 0.81871 0.82899 0.85081 0.85450 0.86217 0.87322 0.88697 0.89924 0.90229 0.91680 0.92944 0.93416 0.94092 0.95357 0.96105 0.96617 0.98542 1.00873 1.01090 1.01779 1.02734 1.02886 1.04494 1.05388 1.06341 1.07328 1.07956 1.09309 1.10060 1.10584 1.11827 1.13198 1.14074 1.14399 1.15887 1.17064 1.18554 1.19585 1.19811 1.23174 1.24313 1.24987 1.25317 1.27588 1.29356 1.30754 1.33487 1.36786 1.36994 1.39472 1.40119 1.45490 1.46371 1.47783 1.50627 1.54299 1.62856 1.67151 1.69104 1.70850 22.33943 22.41910 22.43098 22.53027 22.55278 22.57517 22.58440 22.59536 22.61221 22.61765 22.62517 22.66994 22.67707 22.67988 22.69837 22.70972 22.71401 22.72329 22.74695 22.77920 22.80457 31.55367 31.58481 41.49483 41.55438</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.429971 -0.271503 -0.040493 -0.237255 0.219411 -0.232333 -0.234453 -0.153395 -0.169802 -0.542246 -0.532948 -0.405197 0.240278 -0.638485 0.445210 0.246772 -0.432379 -0.443287 0.152562 -0.361125 -0.359636 -0.255652 -0.222659 -0.791038 -0.742963 0.233467 0.262086 0.203027 0.249869 0.221066 0.242251 0.246269 0.233622 0.229087 0.187441 0.229176 0.229546 0.244193 0.230047 0.240617 0.207792 0.307423 0.225112 0.332324 0.227244 0.268051 0.239479 0.230414 0.219778 0.231614 0.221591</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.097647 -0.271503 -0.040493 -0.237255 0.219411 0.001134 0.027633 0.049633 0.080067 -0.078930 -0.053058 0.011330 0.240278 -0.179762 0.445210 0.246772 0.041861 -0.202670 0.152562 -0.153333 -0.052213 -0.030540 0.004586 -0.053093 -0.069980</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.49451890e+00 -1.57421114e-01 -3.65087691e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                             dictRef="cc:molmass">338.19943</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99969 0.02002 -0.0145 -0.02017 0.99974 -0.01042 0.01429 0.01071 0.99984</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.33590 0.19640 0.17299</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1125970.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="147">53.73 62.04 104.38 110.42 118.13 123.96 139.58 171.27 180.28 194.38 218.39 249.69 265.96 319.61 335.45 359.08 395.17 400.97 422.98 461.19 470.26 493.47 526.45 579.12 583.38 600.23 627.35 637.16 686.59 732.03 744.34 746.86 791.96 795.25 802.71 851.45 879.73 912.25 936.23 971.44 989.58 1062.85 1081.23 1093.42 1109.14 1116.44 1151.98 1213.36 1220.69 1240.12 1269.67 1298.27 1303.73 1334.23 1361.60 1366.73 1376.68 1382.87 1399.29 1422.33 1427.65 1436.96 1458.15 1466.71 1471.75 1475.06 1495.73 1498.40 1525.06 1541.50 1550.08 1565.81 1574.37 1588.79 1605.26 1622.24 1627.50 1664.49 1681.53 1683.18 1690.19 1713.46 1723.55 1774.84 1781.06 1797.11 1821.75 1829.66 1844.33 1853.12 1864.65 1876.99 1878.78 1887.95 1908.41 1915.48 1926.55 1936.18 1947.28 1952.24 1960.39 1968.89 1979.49 1984.84 2009.18 2018.58 2082.87 2085.20 2093.85 2107.75 2111.20 2111.88 2114.92 2120.24 2124.01 2149.48 2153.77 2271.64 2303.96 2321.36 2413.50 4175.47 4239.78 4245.30 4266.65 4270.36 4300.53 4317.72 4320.48 4322.38 4340.96 4346.72 4365.00 4370.29 4385.88 4406.43 4413.05 4424.96 4426.29 4441.50 4456.94 4497.16 4503.37 4515.29 4546.84 4608.34 5118.26</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.428859</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.451328</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.452272</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.378481</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1073.912454</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1073.889985</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1073.889041</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1073.962832</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">283.213</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">90.681</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">155.308</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.350</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.598</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">281.435</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">84.719</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">77.360</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.395</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.110</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.083</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.972</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.840</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.746</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.514</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.933</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.116</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.017</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.918</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.872</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.650</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.397</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.861</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.279</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.807</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.942</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.855</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.763</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.734</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.567</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.542</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.451</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.307</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.276</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.590</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.198</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.739</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.542</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.097</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.465</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.953</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.458</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.943</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.433</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.902</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.392</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.839</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.377</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.818</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.834</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.301</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.718</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.231</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.637</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.212</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.616</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.208</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.612</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.906</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.139</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.543</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.134</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.539</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.913</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.122</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.528</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.049</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.464</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.008</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.430</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.148797e+24</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">23.172593</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">53.356868</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.749196e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.874596</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">18.131926</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.244464e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.388215</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.314578</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.812425e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.909783</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.910364</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7987 -0.4001 -0.9280</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9308</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.6180 -146.7836 -156.6850</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.9520 -7.2502 0.8611</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7442 4.5786 -5.3228 15.9520 -7.2502 0.8611</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.9122 25.0161 -46.5300 25.0585 -25.7658 23.8564 22.2371 -3.4107 30.9644 -8.0556</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5244.2789 -2576.3641 -1840.0268 125.3126 -131.4173 175.6495 61.0428 5.9790 -16.8600 -1436.1236 -1257.8290 -670.8525 25.0443 -30.6545 7.2949</array>
                  </list>
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         </module>
      </module>
   </module>
</module>
