<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145154</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.5279"
                        y3="-0.6738"
                        z3="-0.6179"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-8.0283"
                        y3="-0.2372"
                        z3="0.1215"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.9460"
                        y3="-0.5370"
                        z3="0.2916"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.5552"
                        y3="-0.3512"
                        z3="-0.7881"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3314"
                        y3="1.8544"
                        z3="-0.0361"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5386"
                        y3="0.5604"
                        z3="-0.1053"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8719"
                        y3="2.9068"
                        z3="-1.0659"/>
                  <atom elementType="C" id="a8" x3="2.2737" y3="2.4466" z3="1.3773"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1848"
                        y3="-0.6267"
                        z3="-0.3927"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1762"
                        y3="0.6126"
                        z3="0.1238"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9303"
                        y3="2.4028"
                        z3="-2.5028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4419"
                        y3="-1.8057"
                        z3="-0.4532"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.5667"
                        y3="-0.5665"
                        z3="0.0632"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0660"
                        y3="-1.7755"
                        z3="-0.2254"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.3036"
                        y3="-1.4888"
                        z3="0.2584"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.6704"
                        y3="-0.8874"
                        z3="0.4049"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.6834"
                        y3="-1.2587"
                        z3="-0.4722"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.9117"
                        y3="0.0360"
                        z3="1.4161"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.9541"
                        y3="-0.6995"
                        z3="-0.3362"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.1823"
                        y3="0.5952"
                        z3="1.5518"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.9415"
                        y3="-0.3218"
                        z3="-0.5590"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.2035"
                        y3="0.2274"
                        z3="0.6756"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.5687"
                        y3="0.8865"
                        z3="-0.2716"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.6761"
                        y3="-1.5019"
                        z3="-0.6195"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.6859"
                        y3="-0.2649"
                        z3="-0.1019"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.9443"
                        y3="0.9149"
                        z3="-0.0424"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.0518"
                        y3="-1.4736"
                        z3="-0.3904"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-8.5186"
                        y3="0.7689"
                        z3="1.0065"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-9.7688"
                        y3="0.2576"
                        z3="1.6900"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.3901"
                        y3="1.6553"
                        z3="-0.2430"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.5158"
                        y3="3.7915"
                        z3="-0.9823"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.8514"
                        y3="3.2468"
                        z3="-0.8521"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.6065"
                        y3="1.7151"
                        z3="2.1224"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.9305"
                        y3="3.3202"
                        z3="1.4535"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.2639"
                        y3="2.7696"
                        z3="1.6525"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.3272"
                        y3="1.5486"
                        z3="0.3489"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.6899"
                        y3="3.2172"
                        z3="-3.1940"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.9320"
                        y3="2.0362"
                        z3="-2.7494"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.2120"
                        y3="1.5972"
                        z3="-2.6811"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.9194"
                        y3="-2.7538"
                        z3="-0.6849"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.5045"
                        y3="-2.6993"
                        z3="-0.2761"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.8317"
                        y3="-1.5774"
                        z3="1.2467"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.3744"
                        y3="-2.4999"
                        z3="-0.1608"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.4997"
                        y3="-1.9781"
                        z3="-1.2654"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.1225"
                        y3="0.3319"
                        z3="2.1019"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.7492"
                        y3="-0.9854"
                        z3="-1.0187"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.3763"
                        y3="1.3178"
                        z3="2.3390"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.1927"
                        y3="0.6631"
                        z3="0.7811"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.9989"
                        y3="1.8110"
                        z3="-0.2298"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.1899"
                        y3="-2.4476"
                        z3="-0.8440"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.4028"
                        y3="1.8801"
                        z3="0.1515"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.6243"
                        y3="-2.3959"
                        z3="-0.4379"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.7534"
                        y3="1.6711"
                        z3="0.4310"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.7911"
                        y3="1.0122"
                        z3="1.7912"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-9.5527"
                        y3="-0.6529"
                        z3="2.2588"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-10.5330"
                        y3="-0.0035"
                        z3="0.9505"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-10.1789"
                        y3="1.0096"
                        z3="2.3700"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
               </bondArray>
               <formula concise="C 25 H 28 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.2796999999997</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/C25H28N2O2/c1-4-19(3)24-17-22(27-26-21-11-14-23(15-12-21)28-5-2)13-16-25(24)29-18-20-9-7-6-8-10-20/h6-17,19H,4-5,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,8,7,28,22,19,20,17,18,23,24,14,26,27,12,10,15,5,16,21,13,25,6,9,4,3,2,1/E:(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:57OON2N2CC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s6;s7;s9;s3s10;s12s13;s1;s15;s16;s16;s17;s18;s4;s19s20;s21;s21;s2;s23s25;s24s25;s2;s28;s5;s7;s7;s8;s8;s8;s10;s11;s11;s11;s12;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s26;s27;s28;s28;s29;s29;s29;/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-15967.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=000145154.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145154</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">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 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">9 15 25 28 4 13 21 6 7 8 30 9 10 11 31 32 33 34 35 12 13 36 37 38 39 14 40 14 41 16 42 43 17 18 19 44 20 45 22 46 22 47 23 24 48 26 49 27 50 26 27 51 52 29 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.3627 1.4261 1.3611 1.4268 1.2536 1.3984 1.4054 1.5191 1.5425 1.5335 1.0969 1.3818 1.3825 1.5238 1.0974 1.0967 1.0959 1.0956 1.0953 1.3948 1.3949 1.0864 1.0949 1.0948 1.094 1.395 1.0865 1.3947 1.0869 1.5004 1.0988 1.0968 1.3904 1.3905 1.3949 1.0865 1.3948 1.0866 1.3947 1.0862 1.3949 1.086 1.3914 1.3914 1.086 1.3949 1.0868 1.3949 1.0868 1.3948 1.3951 1.086 1.0866 1.5138 1.0956 1.0974 1.0951 1.095 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">9 25 4 3 6 6 6 7 7 8 5 5 9 5 5 5 11 11 31 5 5 5 33 33 34 1 1 6 6 6 13 7 7 7 37 37 38 9 9 14 3 3 10 12 12 13 1 1 1 16 16 42 15 15 17 16 16 19 16 16 20 17 17 22 18 18 22 4 4 23 19 19 20 21 21 26 21 21 27 2 2 26 23 23 25 24 24 25 2 2 2 29 29 53 28 28 28 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">15 28 13 21 7 8 30 8 30 30 9 10 10 11 31 32 31 32 32 33 34 35 34 35 35 6 12 12 13 36 36 37 38 39 38 39 39 14 40 40 10 14 14 13 41 41 16 42 43 42 43 43 17 18 18 19 44 44 20 45 45 22 46 46 22 47 47 23 24 24 20 48 48 26 49 49 27 50 50 26 27 27 25 51 51 25 52 52 29 53 54 53 54 54 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">117.0209 117.0679 109.986 110.0028 113.2844 110.566 109.9064 109.9164 106.5843 106.2747 119.8148 118.3316 121.8535 113.1079 108.9287 111.0127 108.4202 108.7855 106.3319 110.9433 110.4543 112.3416 107.6313 107.8166 107.4613 121.6685 119.2468 119.0847 119.0588 121.5679 119.3733 109.9285 110.9901 111.8443 107.9245 107.4992 108.5097 119.9963 120.8465 119.1551 120.0245 119.9685 120.007 119.9997 119.451 120.5493 109.0513 111.4177 109.0913 109.617 110.3652 107.2868 119.6721 119.6875 120.6405 119.6766 120.9414 119.3819 119.6746 120.9164 119.4086 120.0034 120.0033 119.9933 120.0039 119.9992 119.9969 119.7674 119.7328 120.4997 120.0011 119.9988 120.0001 119.7471 120.6863 119.5655 119.758 120.7186 119.5234 120.0103 119.9892 120.0005 120.0081 117.632 122.3375 119.9866 119.6842 120.3292 109.0068 109.1775 111.8425 109.7746 107.4294 109.5803 110.6323 110.6087 110.9882 106.8724 108.8287 108.7938</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">15 15 9 9 9 28 28 25 25 25 13 4 4 3 3 7 7 8 8 30 30 6 6 6 8 8 8 30 30 30 6 6 6 7 7 7 30 30 30 5 5 10 10 5 5 9 9 5 5 5 31 31 31 32 32 32 1 1 6 6 6 6 36 36 9 9 40 40 3 3 10 10 1 1 42 42 43 43 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 47 4 4 24 24 4 4 23 23 21 21 49 49 21 21 50 50 2 2 27 27 2 2 26 26 2 2 2 53 53 53 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">9 9 15 15 15 25 25 28 28 28 4 13 13 21 21 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">6 12 16 42 43 26 27 29 53 54 21 10 14 23 24 9 10 9 10 9 10 11 31 32 11 31 32 11 31 32 33 34 35 33 34 35 33 34 35 1 12 1 12 13 36 13 36 37 38 39 37 38 39 37 38 39 14 40 14 40 3 14 3 14 13 41 13 41 12 41 12 41 17 18 17 18 17 18 19 44 19 44 20 45 20 45 22 46 22 46 22 47 22 47 20 48 20 48 19 48 19 48 26 49 26 49 27 50 27 50 25 51 25 51 25 52 25 52 23 51 23 51 24 52 24 52 55 56 57 55 56 57 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">119.9915 -59.9979 -148.7107 -27.5801 90.6842 -29.9989 150.0002 -150.6048 89.4841 -31.9601 179.9864 89.9949 -89.9987 90.003 -89.9066 119.3032 -60.6503 -116.8095 63.237 0.2044 -179.7491 -57.0261 -177.6578 65.5869 178.7323 58.1006 -58.6547 63.9664 -56.6653 -173.4206 54.749 174.0165 -66.0146 -179.4479 -60.1804 59.7885 -64.485 54.7826 174.7515 0.0474 -179.9632 179.9992 -0.0114 179.96 -0.0163 0.0075 -179.9688 -174.4303 -55.1071 66.234 -53.51 65.8132 -172.8457 61.726 -178.9508 -57.6097 -179.9941 -0.5159 0.0163 179.4945 179.9979 -0.0085 -0.0252 179.9684 -0.0176 179.9164 -179.5046 0.4294 -179.9928 0.074 0.0136 -179.9196 -89.9779 90.005 147.7993 -32.2177 29.8427 -150.1744 179.9912 0.1183 0.0084 -179.8644 -179.9812 -0.1918 0.0015 179.791 -0.0139 -179.9722 179.861 -0.0974 -0.0061 179.9281 -179.7987 0.1355 0.0094 -179.9688 179.9678 -0.0105 0.0006 179.9788 -179.9336 0.0446 -179.9082 0.4816 0.0006 -179.6096 179.9129 -0.1107 0.004 179.9804 -0.0094 -178.3303 179.6052 1.2843 0.0001 -179.9971 -179.9766 0.0262 -179.9874 -1.7481 0.0136 178.2529 179.9921 -0.0107 -0.0089 179.9883 59.6816 -58.5428 -179.4006 179.2229 60.9985 -59.8593 -61.6902 -179.9146 59.2276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">304</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 26565 NPrTT= 135114 LenC2= 19013 LenP2D= 57052.</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= 346 RedAO= T EigKep= 3.85D-04 NBF= 346</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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 33 out of a maximum of 304</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="165">0.00036 0.00254 0.00318 0.00368 0.00450 0.00521 0.00590 0.00818 0.01015 0.01360 0.01626 0.01696 0.01854 0.02067 0.02112 0.02133 0.02153 0.02156 0.02158 0.02159 0.02160 0.02161 0.02162 0.02170 0.02173 0.02175 0.02178 0.02184 0.02189 0.02205 0.02212 0.02232 0.02263 0.02290 0.02379 0.02384 0.02424 0.02501 0.02851 0.03625 0.03826 0.04809 0.04900 0.05442 0.05538 0.05547 0.05559 0.05579 0.05664 0.05721 0.05743 0.05799 0.06833 0.07358 0.07846 0.08498 0.11096 0.11340 0.12323 0.13465 0.14020 0.14583 0.15544 0.15907 0.15952 0.15977 0.15979 0.15998 0.16000 0.16000 0.16001 0.16002 0.16003 0.16007 0.16017 0.16056 0.16059 0.16072 0.16093 0.16134 0.16164 0.16194 0.16662 0.18289 0.20775 0.21738 0.22005 0.22044 0.22232 0.22322 0.22637 0.22828 0.23043 0.23528 0.23697 0.24054 0.24236 0.24471 0.24565 0.25189 0.25527 0.26305 0.28261 0.29244 0.29594 0.30177 0.30548 0.31267 0.31928 0.32572 0.33799 0.33927 0.33981 0.34001 0.34059 0.34082 0.34144 0.34186 0.34188 0.34228 0.34242 0.34251 0.34274 0.34290 0.34390 0.34465 0.34681 0.34956 0.35190 0.35193 0.35213 0.35233 0.35248 0.35263 0.35273 0.35301 0.35328 0.35393 0.35744 0.36586 0.39764 0.41820 0.42390 0.42417 0.42781 0.43106 0.43504 0.43690 0.45345 0.46047 0.46221 0.46517 0.46628 0.46715 0.47020 0.47089 0.47211 0.47689 0.48161 0.48880 0.50103 0.51955 0.54654 0.65600 0.89010</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
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                     <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">0.000077 0.000011 0.007849 0.001486</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.248132e-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="59">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 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">9 15 25 28 4 13 21 6 7 8 30 9 10 11 31 32 33 34 35 12 13 36 37 38 39 14 40 14 41 16 42 43 17 18 19 44 20 45 22 46 22 47 23 24 48 26 49 27 50 26 27 51 52 29 53 54 55 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4044 1.4747 1.3984 1.4786 1.3133 1.4268 1.4264 1.5315 1.5579 1.5519 1.1052 1.4331 1.4048 1.5435 1.1089 1.1089 1.1051 1.1061 1.1059 1.4189 1.4247 1.0949 1.1056 1.1061 1.1053 1.4066 1.0933 1.417 1.0947 1.5153 1.1112 1.1086 1.4162 1.417 1.4135 1.0973 1.4122 1.0948 1.4135 1.0957 1.4149 1.0958 1.4183 1.429 1.0957 1.409 1.0951 1.3989 1.094 1.4194 1.4239 1.0935 1.0946 1.5259 1.1092 1.1092 1.1032 1.1032 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">9 25 4 3 6 6 6 7 7 8 5 5 9 5 5 5 11 11 31 5 5 5 33 33 34 1 1 6 6 6 13 7 7 7 37 37 38 9 9 14 3 3 10 12 12 13 1 1 1 16 16 42 15 15 17 16 16 19 16 16 20 17 17 22 18 18 22 4 4 23 19 19 20 21 21 26 21 21 27 2 2 26 23 23 25 24 24 25 2 2 2 29 29 53 28 28 28 55 55 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">15 28 13 21 7 8 30 8 30 30 9 10 10 11 31 32 31 32 32 33 34 35 34 35 35 6 12 12 13 36 36 37 38 39 38 39 39 14 40 40 10 14 14 13 41 41 16 42 43 42 43 43 17 18 18 19 44 44 20 45 45 22 46 46 22 47 47 23 24 24 20 48 48 26 49 49 27 50 50 26 27 27 25 51 51 25 52 52 29 53 54 53 54 54 55 56 57 56 57 57</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">118.0128 118.0517 114.663 114.5904 111.7038 110.9981 107.7494 110.7733 107.3337 108.0967 121.1483 121.0253 117.8262 113.6393 107.9461 109.2881 109.5219 109.7435 106.4381 111.2547 110.3807 111.3165 108.24 107.7051 107.8063 115.6169 123.2128 121.1699 121.7686 120.5588 117.6724 111.1407 110.9218 111.0695 108.0315 107.8433 107.6858 119.6627 121.1096 119.2272 125.2165 115.5406 119.2429 120.3296 121.2391 118.4312 108.4308 108.5148 109.916 110.8334 110.8145 108.3021 119.7757 120.9395 119.2469 120.5063 119.8455 119.6479 120.2679 119.213 120.5122 120.0494 119.8469 120.1015 120.2977 119.7605 119.9418 115.6231 125.2492 119.1276 119.6276 120.1639 120.2077 121.142 118.0032 120.8548 120.1372 118.5622 121.3007 124.6123 115.1764 120.2112 119.1354 119.5801 121.2845 120.2465 121.564 118.1895 106.8039 109.2422 109.2656 111.409 111.3999 108.6728 110.6825 110.6784 110.0455 108.3494 108.5071 108.5099</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="134">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">15 15 9 9 9 28 28 25 25 25 13 4 4 3 3 7 7 8 8 30 30 6 6 6 8 8 8 30 30 30 6 6 6 7 7 7 30 30 30 5 5 10 10 5 5 9 9 5 5 5 31 31 31 32 32 32 1 1 6 6 6 6 36 36 9 9 40 40 3 3 10 10 1 1 42 42 43 43 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 46 46 18 18 47 47 4 4 24 24 4 4 23 23 21 21 49 49 21 21 50 50 2 2 27 27 2 2 26 26 2 2 2 53 53 53 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">9 9 15 15 15 25 25 28 28 28 4 13 13 21 21 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">6 12 16 42 43 26 27 29 53 54 21 10 14 23 24 9 10 9 10 9 10 11 31 32 11 31 32 11 31 32 33 34 35 33 34 35 33 34 35 1 12 1 12 13 36 13 36 37 38 39 37 38 39 37 38 39 14 40 14 40 3 14 3 14 13 41 13 41 12 41 12 41 17 18 17 18 17 18 19 44 19 44 20 45 20 45 22 46 22 46 22 47 22 47 20 48 20 48 19 48 19 48 26 49 26 49 27 50 27 50 25 51 25 51 25 52 25 52 23 51 23 51 24 52 24 52 55 56 57 55 56 57 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">177.5283 -2.6732 -175.7133 -55.2528 63.0133 0.2294 -179.7826 179.7833 59.1672 -59.5985 -179.8433 0.5501 -179.4598 -179.4187 0.6384 116.9423 -63.2151 -118.8871 60.9554 -0.7097 179.1328 -62.0854 176.2331 60.8616 173.618 51.9365 -63.435 55.8161 -65.8654 178.7631 56.706 176.8901 -63.4304 -178.5959 -58.4119 61.2677 -61.2608 58.9232 178.6028 -0.3183 179.8787 179.8343 0.0313 -179.7729 0.0559 0.0747 179.9035 -178.1789 -57.9716 61.7526 -57.3785 62.8288 -177.447 59.1244 179.3316 -60.9441 -179.9135 -0.1721 -0.1258 179.6156 179.9042 -0.0856 0.0706 -179.9191 0.1146 -179.9901 -179.6316 0.2636 -180.0022 0.0997 -0.0115 -179.9096 -143.7038 38.5489 97.2871 -80.4601 -22.9855 159.2672 -177.1193 3.0916 0.6662 -179.1229 177.5763 -3.3783 -0.1827 178.8627 -0.5905 179.9611 179.1989 -0.2494 -0.3771 179.6543 -179.41 0.6215 0.0263 -179.6439 179.4732 -0.1969 0.4555 -179.8745 -179.576 0.094 179.9986 0.0196 -0.0549 179.9662 179.9366 -0.0526 -0.0044 -179.9936 0.0653 -179.9214 -179.9564 0.0569 0.0518 -179.965 -179.9594 0.0239 179.9703 -0.0432 -0.0171 179.9693 179.9702 -0.0136 -0.0412 179.975 60.1044 -60.0384 -179.9675 179.3256 59.1827 -60.7463 -59.14 -179.2829</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.5279"
                                 y3="-0.6738"
                                 z3="-0.6179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-8.0283"
                                 y3="-0.2372"
                                 z3="0.1215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.9460"
                                 y3="-0.5370"
                                 z3="0.2916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.5552"
                                 y3="-0.3512"
                                 z3="-0.7881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.3314"
                                 y3="1.8544"
                                 z3="-0.0361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.5386"
                                 y3="0.5604"
                                 z3="-0.1053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.8719"
                                 y3="2.9068"
                                 z3="-1.0659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.2737" y3="2.4466" z3="1.3773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1848"
                                 y3="-0.6267"
                                 z3="-0.3927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1762"
                                 y3="0.6126"
                                 z3="0.1238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9303"
                                 y3="2.4028"
                                 z3="-2.5028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.4419"
                                 y3="-1.8057"
                                 z3="-0.4532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.5667"
                                 y3="-0.5665"
                                 z3="0.0632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.0660"
                                 y3="-1.7755"
                                 z3="-0.2254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.3036"
                                 y3="-1.4888"
                                 z3="0.2584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.6704"
                                 y3="-0.8874"
                                 z3="0.4049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.6834"
                                 y3="-1.2587"
                                 z3="-0.4722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.9117"
                                 y3="0.0360"
                                 z3="1.4161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.9541"
                                 y3="-0.6995"
                                 z3="-0.3362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.1823"
                                 y3="0.5952"
                                 z3="1.5518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.9415"
                                 y3="-0.3218"
                                 z3="-0.5590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="8.2035"
                                 y3="0.2274"
                                 z3="0.6756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.5687"
                                 y3="0.8865"
                                 z3="-0.2716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.6761"
                                 y3="-1.5019"
                                 z3="-0.6195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.6859"
                                 y3="-0.2649"
                                 z3="-0.1019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.9443"
                                 y3="0.9149"
                                 z3="-0.0424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.0518"
                                 y3="-1.4736"
                                 z3="-0.3904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.5186"
                                 y3="0.7689"
                                 z3="1.0065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-9.7688"
                                 y3="0.2576"
                                 z3="1.6900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.3901"
                                 y3="1.6553"
                                 z3="-0.2430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.5158"
                                 y3="3.7915"
                                 z3="-0.9823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.8514"
                                 y3="3.2468"
                                 z3="-0.8521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.6065"
                                 y3="1.7151"
                                 z3="2.1224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.9305"
                                 y3="3.3202"
                                 z3="1.4535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.2639"
                                 y3="2.7696"
                                 z3="1.6525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.3272"
                                 y3="1.5486"
                                 z3="0.3489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.6899"
                                 y3="3.2172"
                                 z3="-3.1940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.9320"
                                 y3="2.0362"
                                 z3="-2.7494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.2120"
                                 y3="1.5972"
                                 z3="-2.6811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.9194"
                                 y3="-2.7538"
                                 z3="-0.6849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.5045"
                                 y3="-2.6993"
                                 z3="-0.2761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.8317"
                                 y3="-1.5774"
                                 z3="1.2467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.3744"
                                 y3="-2.4999"
                                 z3="-0.1608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.4997"
                                 y3="-1.9781"
                                 z3="-1.2654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.1225"
                                 y3="0.3319"
                                 z3="2.1019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.7492"
                                 y3="-0.9854"
                                 z3="-1.0187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.3763"
                                 y3="1.3178"
                                 z3="2.3390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.1927"
                                 y3="0.6631"
                                 z3="0.7811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.9989"
                                 y3="1.8110"
                                 z3="-0.2298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.1899"
                                 y3="-2.4476"
                                 z3="-0.8440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.4028"
                                 y3="1.8801"
                                 z3="0.1515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.6243"
                                 y3="-2.3959"
                                 z3="-0.4379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.7534"
                                 y3="1.6711"
                                 z3="0.4310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.7911"
                                 y3="1.0122"
                                 z3="1.7912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-9.5527"
                                 y3="-0.6529"
                                 z3="2.2588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.5330"
                                 y3="-0.0035"
                                 z3="0.9505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.1789"
                                 y3="1.0096"
                                 z3="2.3700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 28 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.2796999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H28N2O2/c1-4-19(3)24-17-22(27-26-21-11-14-23(15-12-21)28-5-2)13-16-25(24)29-18-20-9-7-6-8-10-20/h6-17,19H,4-5,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,8,7,28,22,19,20,17,18,23,24,14,26,27,12,10,15,5,16,21,13,25,6,9,4,3,2,1/E:(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:57OON2N2CC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s6;s7;s9;s3s10;s12s13;s1;s15;s16;s16;s17;s18;s4;s19s20;s21;s21;s2;s23s25;s24s25;s2;s28;s5;s7;s7;s8;s8;s8;s10;s11;s11;s11;s12;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s26;s27;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5118478 0.0466706 0.0452482</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-9.94993 -9.94939 -9.94883 -9.92739 -9.92660 -9.91092 -9.90762 -9.90758 -9.90540 -9.90510 -9.90475 -9.90470 -9.90426 -9.90379 -9.90315 -9.90289 -9.90257 -9.90121 -9.90070 -9.89047 -9.88673 -9.87946 -9.87471 -9.86270 -0.99854 -0.98885 -0.98284 -0.80982 -0.79362 -0.78668 -0.74869 -0.72761 -0.71461 -0.70272 -0.68830 -0.68403 -0.67777 -0.66792 -0.64745 -0.63548 -0.60594 -0.58291 -0.57698 -0.55998 -0.55506 -0.55273 -0.54101 -0.53151 -0.51928 -0.50200 -0.48933 -0.48266 -0.47231 -0.46441 -0.45075 -0.43877 -0.43762 -0.43172 -0.41356 -0.40889 -0.40294 -0.39983 -0.39685 -0.39263 -0.38420 -0.38246 -0.37971 -0.37454 -0.37254 -0.36897 -0.36551 -0.36376 -0.35774 -0.35178 -0.34735 -0.34128 -0.33414 -0.33130 -0.32721 -0.31757 -0.31541 -0.30868 -0.30739 -0.30539 -0.29726 -0.28659 -0.28338 -0.27962 -0.27419 -0.26908 -0.26006 -0.23618 -0.23273 -0.23205 -0.23175 -0.22307 -0.20860 -0.19229 -0.17994</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.10189 -0.04399 -0.03831 -0.03799 -0.03477 -0.02124 -0.01868 0.06992 0.07235 0.07945 0.08859 0.08951 0.09821 0.09941 0.10405 0.10743 0.10968 0.11254 0.11613 0.12092 0.12757 0.13257 0.13387 0.13822 0.13941 0.14390 0.14801 0.14872 0.15177 0.16022 0.16273 0.16555 0.16694 0.17057 0.17540 0.17616 0.18306 0.18469 0.18728 0.19154 0.19374 0.19545 0.19833 0.20253 0.20550 0.20805 0.21442 0.21951 0.21994 0.22561 0.22934 0.23259 0.24088 0.24411 0.24774 0.25467 0.26004 0.26352 0.26869 0.27161 0.27597 0.27757 0.28129 0.28232 0.28849 0.29198 0.29892 0.30306 0.30323 0.30552 0.31270 0.31414 0.31894 0.32060 0.32983 0.33207 0.33372 0.33567 0.33913 0.34448 0.34769 0.35362 0.35960 0.36088 0.36555 0.36817 0.37107 0.37245 0.37630 0.37924 0.38826 0.39133 0.39491 0.40020 0.40346 0.40662 0.40948 0.41072 0.41956 0.42065 0.42372 0.42741 0.43133 0.43337 0.43792 0.44644 0.44798 0.44959 0.45500 0.46582 0.46705 0.47501 0.48858 0.49233 0.49279 0.49336 0.50570 0.50822 0.52036 0.52555 0.53090 0.53954 0.54781 0.55854 0.56736 0.56871 0.58908 0.59195 0.61784 0.62056 0.62470 0.62948 0.64378 0.64942 0.65135 0.65335 0.65727 0.66228 0.66847 0.67423 0.67873 0.69517 0.71356 0.72094 0.74328 0.75038 0.76034 0.76377 0.77708 0.79979 0.81415 0.83763 0.85469 0.86299 0.86850 0.87814 0.88768 0.89112 0.90831 0.91328 0.91465 0.92671 0.92975 0.93688 0.95384 0.95691 0.96739 0.98036 0.98542 0.99073 0.99999 1.01583 1.02637 1.03710 1.04248 1.04860 1.05481 1.07845 1.07928 1.08832 1.09180 1.09809 1.10260 1.11226 1.12160 1.12615 1.13681 1.14755 1.15762 1.16416 1.17864 1.18083 1.19007 1.20222 1.21867 1.22888 1.26675 1.27543 1.27631 1.29179 1.33097 1.33952 1.35150 1.36032 1.40627 1.40967 1.44116 1.47261 1.49920 1.50891 1.52221 1.80183 1.81736 22.29231 22.31519 22.35031 22.50554 22.52481 22.53150 22.55474 22.55898 22.57728 22.57956 22.60528 22.62144 22.63260 22.63597 22.65203 22.67193 22.67513 22.68532 22.70480 22.71294 22.72568 22.73428 22.80266 22.80480 22.83785 31.46141 31.53948 41.57830 41.59357</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="346">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346</array>
                     <array dataType="xsd:string"
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                                 id="a22"
                                 x3="8.765189"
                                 y3="-0.25463"
                                 z3="0.169797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.83257"
                                 y3="1.102134"
                                 z3="0.418427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.651706"
                                 y3="-1.340365"
                                 z3="0.250776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.847758"
                                 y3="-0.271257"
                                 z3="0.410836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.237534"
                                 y3="1.008927"
                                 z3="0.469298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.045947"
                                 y3="-1.442875"
                                 z3="0.301845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-9.120347"
                                 y3="0.67728"
                                 z3="0.560596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-10.549747"
                                 y3="0.143616"
                                 z3="0.580041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.296557"
                                 y3="1.966986"
                                 z3="0.213418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.259501"
                                 y3="4.022868"
                                 z3="-0.777267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.709392"
                                 y3="3.172346"
                                 z3="-0.947774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.155266"
                                 y3="2.16725"
                                 z3="2.461035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.380655"
                                 y3="3.767522"
                                 z3="1.687663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.771082"
                                 y3="2.990376"
                                 z3="1.6902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.497907"
                                 y3="1.468727"
                                 z3="0.304792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.992486"
                                 y3="3.16957"
                                 z3="-3.131651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.360035"
                                 y3="2.331786"
                                 z3="-2.337474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.791948"
                                 y3="1.499634"
                                 z3="-2.528525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.327168"
                                 y3="-2.641534"
                                 z3="-0.178235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.173113"
                                 y3="-2.818386"
                                 z3="-0.085329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.340226"
                                 y3="-2.128948"
                                 z3="0.741866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.392531"
                                 y3="-1.996467"
                                 z3="-1.051764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.724568"
                                 y3="-2.481516"
                                 z3="-1.477669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.659342"
                                 y3="0.58081"
                                 z3="1.40841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="9.132954"
                                 y3="-1.831831"
                                 z3="-1.289399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.0748"
                                 y3="1.245472"
                                 z3="1.592319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.818947"
                                 y3="0.035538"
                                 z3="0.247012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.332304"
                                 y3="2.075324"
                                 z3="0.462113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.01918"
                                 y3="-2.228982"
                                 z3="0.166438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.836314"
                                 y3="1.920141"
                                 z3="0.55255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.551051"
                                 y3="-2.413037"
                                 z3="0.259704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.950046"
                                 y3="1.347183"
                                 z3="-0.306878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.883244"
                                 y3="1.233323"
                                 z3="1.490627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-10.702431"
                                 y3="-0.530183"
                                 z3="1.440133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.768587"
                                 y3="-0.417786"
                                 z3="-0.344084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-11.265906"
                                 y3="0.981584"
                                 z3="0.659414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 28 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.2796999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H28N2O2/c1-4-19(3)24-17-22(27-26-21-11-14-23(15-12-21)28-5-2)13-16-25(24)29-18-20-9-7-6-8-10-20/h6-17,19H,4-5,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,8,7,28,22,19,20,17,18,23,24,14,26,27,12,10,15,5,16,21,13,25,6,9,4,3,2,1/E:(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:57OON2N2CC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s6;s7;s9;s3s10;s12s13;s1;s15;s16;s16;s17;s18;s4;s19s20;s21;s21;s2;s23s25;s24s25;s2;s28;s5;s7;s7;s8;s8;s8;s10;s11;s11;s11;s12;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s26;s27;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5345340 0.0426160 0.0406964</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= 310 310 310 310 311 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 26565 NPrTT= 135114 LenC2= 18464 LenP2D= 55303.</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= 346 RedAO= T EigKep= 4.29D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 309 309 309 309 309 MxSgAt= 57 MxSgA2= 57.</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">-1227.14796767007</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.94689895982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.201068710254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1225.44222048693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.504678472884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.53973042380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.097509936872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.64331881340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103588389601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.64931467159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005995858189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65185141363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002536742034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65221051738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000359103753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65231035801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099840628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65232780173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017443720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65234267712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014875393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65235513652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012459397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65235143959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003696928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65236076234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009322748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65236125919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000496851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65236127924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65236128069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65236128071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.65236128080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</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">-1227.65236128</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.223610974652e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.812109637757e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.883560847702e+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=      381964 IEndB=      381964 NGot=   939524096 MDV=   939278835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939278835 LenY=   939158678</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">1.91096219e-01 2.90731846e-01 8.64978174e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017428554 0.026955449 -0.020879297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021324770 -0.027924159 -0.004047280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011774854 -0.006170534 0.035846276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015156863 0.005796695 -0.035811720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002176353 0.008512426 0.002998128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020569565 0.041655626 -0.000422988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000124524 -0.003067649 -0.002428174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002052118 0.000864818 0.004850802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018508413 -0.023216532 0.000014377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015371125 -0.004675079 0.002383054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000584368 0.002105966 -0.004855735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006642541 -0.011926567 0.000450138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028081218 -0.000793153 0.005418876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000580137 -0.013900228 -0.000252409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014729679 -0.017777504 0.013076739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018891093 -0.011292035 -0.002710226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007313826 -0.005333980 -0.008599423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000176887 0.008214432 0.009475167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008940905 -0.003175900 -0.008641757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001162664 0.008812961 0.009044669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018818792 0.003491485 -0.005523666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011766534 0.005184179 0.001232862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000540035 0.010204898 -0.000198524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004277868 -0.010914749 -0.003889609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009101049 0.007184768 -0.001376020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010578069 0.014332356 -0.000704800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003645451 -0.013227512 -0.003641126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014881976 0.014246342 0.013998701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005823547 -0.007346358 -0.003875860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003993341 -0.005998178 -0.003334859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004332430 0.005336325 0.003491807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007432030 0.001885090 0.004042985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001390935 -0.003967994 0.005428011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003901520 0.005938535 0.000352886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006712968 0.001202014 0.001600201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318784 0.005401317 0.000911909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001294900 0.004519025 -0.006207778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005904071 -0.003285816 -0.002082304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003421162 -0.005972226 -0.000812212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003801751 -0.004604929 -0.001949816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004751408 -0.003834024 0.000051270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005926730 0.000707384 0.004916678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001628327 -0.008519187 -0.002626380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003185362 -0.004545976 -0.004028818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006153438 0.000562372 0.003617158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004973910 -0.001637790 -0.004057218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001415500 0.004333107 0.004936740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006231115 0.002588356 0.000776769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004533872 0.003847113 -0.000296637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003742424 -0.004050477 -0.001111847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004732923 0.003076522 0.001729707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004912194 -0.003163020 0.000848038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005714 0.009601823 -0.002746863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009163615 0.002702189 0.001130991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001896908 -0.004060860 0.004277408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005303119 -0.000240949 -0.003744627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002346458 0.005359790 0.003955626</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041655626</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009632516</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">-1227.72427696701</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72430348314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026516131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72430342707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72430368190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000254826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72430372203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72430372516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72430372545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72430372555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72430372556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1227.72430373</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.221464461125e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.672570868581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.815406070022e+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=      381964 IEndB=      381964 NGot=   939524096 MDV=   939278835</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939278835 LenY=   939158678</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="346">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346</array>
                     <array dataType="xsd:string" dictRef="x:label" size="346">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T22:27:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="346">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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                            dictRef="x:d"
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                        x3="2.20165061"
                        y3="2.11161664"
                        z3="0.2547633"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.54440106"
                        y3="0.73180482"
                        z3="0.15645851"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.80833141"
                        y3="3.02393018"
                        z3="-0.94525766"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.85656444"
                        y3="2.79712439"
                        z3="1.6035738"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.33313267"
                        y3="-0.45698833"
                        z3="0.02037178"/>
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                        id="a10"
                        x3="0.14745952"
                        y3="0.59046794"
                        z3="0.20014189"/>
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                        id="a11"
                        x3="2.2636066"
                        y3="2.47601426"
                        z3="-2.3145061"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.72477484"
                        y3="-1.73583251"
                        z3="-0.06818768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.48039267"
                        y3="-0.68559972"
                        z3="0.11486213"/>
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                        id="a14"
                        x3="0.32324161"
                        y3="-1.84486551"
                        z3="-0.01946157"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.58781969"
                        y3="-1.45361306"
                        z3="-0.1051563"/>
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                        id="a16"
                        x3="6.03281991"
                        y3="-1.00341669"
                        z3="-0.03085633"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.01838236"
                        y3="-1.67323227"
                        z3="-0.79614159"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.42398446"
                        y3="0.05097702"
                        z3="0.83121829"/>
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                        id="a19"
                        x3="8.37934599"
                        y3="-1.30590337"
                        z3="-0.69275092"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.78228375"
                        y3="0.42511526"
                        z3="0.92727286"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.0239953"
                        y3="-0.05794311"
                        z3="0.30889412"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.76518858"
                        y3="-0.25462976"
                        z3="0.16979672"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.83256986"
                        y3="1.1021338"
                        z3="0.41842662"/>
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                        id="a24"
                        x3="-4.65170607"
                        y3="-1.34036476"
                        z3="0.25077626"/>
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                        id="a25"
                        x3="-6.84775817"
                        y3="-0.27125741"
                        z3="0.41083579"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.23753439"
                        y3="1.00892669"
                        z3="0.46929765"/>
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                        id="a27"
                        x3="-6.04594663"
                        y3="-1.44287524"
                        z3="0.30184537"/>
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                        id="a28"
                        x3="-9.12034682"
                        y3="0.67727999"
                        z3="0.56059576"/>
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                        id="a29"
                        x3="-10.54974703"
                        y3="0.1436157"
                        z3="0.58004096"/>
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                        x3="3.29655653"
                        y3="1.96698564"
                        z3="0.21341822"/>
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                        x3="2.25950138"
                        y3="4.02286807"
                        z3="-0.77726717"/>
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                        x3="0.70939152"
                        y3="3.1723461"
                        z3="-0.94777395"/>
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                        id="a33"
                        x3="2.1552658"
                        y3="2.16724974"
                        z3="2.46103494"/>
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                        id="a34"
                        x3="2.38065479"
                        y3="3.76752189"
                        z3="1.68766287"/>
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                        id="a35"
                        x3="0.771082"
                        y3="2.9903764"
                        z3="1.69019955"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.4979066"
                        y3="1.4687266"
                        z3="0.30479193"/>
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                        id="a37"
                        x3="1.99248591"
                        y3="3.16957013"
                        z3="-3.13165081"/>
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                        id="a38"
                        x3="3.36003509"
                        y3="2.33178623"
                        z3="-2.33747448"/>
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                        x3="1.79194776"
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                        z3="-2.52852542"/>
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                        id="a40"
                        x3="2.32716803"
                        y3="-2.64153372"
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                        id="a41"
                        x3="-0.17311309"
                        y3="-2.81838601"
                        z3="-0.0853295"/>
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                        id="a42"
                        x3="4.34022637"
                        y3="-2.1289479"
                        z3="0.7418658"/>
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                        id="a43"
                        x3="4.39253148"
                        y3="-1.99646726"
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                        id="a44"
                        x3="6.72456839"
                        y3="-2.48151608"
                        z3="-1.47766896"/>
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                        id="a45"
                        x3="5.65934246"
                        y3="0.58081042"
                        z3="1.40841017"/>
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                        id="a46"
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                        y3="-1.83183079"
                        z3="-1.28939941"/>
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                        id="a47"
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                        z3="0.24701224"/>
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                        id="a49"
                        x3="-4.33230393"
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                        z3="0.46211271"/>
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                        id="a50"
                        x3="-4.01917992"
                        y3="-2.22898187"
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                        id="a51"
                        x3="-6.83631394"
                        y3="1.9201414"
                        z3="0.55254988"/>
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                        id="a52"
                        x3="-6.55105137"
                        y3="-2.4130371"
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                        id="a53"
                        x3="-8.95004561"
                        y3="1.34718269"
                        z3="-0.30687799"/>
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                        id="a54"
                        x3="-8.8832444"
                        y3="1.23332288"
                        z3="1.49062668"/>
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                        id="a55"
                        x3="-10.70243136"
                        y3="-0.53018342"
                        z3="1.4401328"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-10.76858663"
                        y3="-0.41778601"
                        z3="-0.34408363"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-11.26590646"
                        y3="0.98158442"
                        z3="0.65941407"/>
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.2796999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H28N2O2/c1-4-19(3)24-17-22(27-26-21-11-14-23(15-12-21)28-5-2)13-16-25(24)29-18-20-9-7-6-8-10-20/h6-17,19H,4-5,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,8,7,28,22,19,20,17,18,23,24,14,26,27,12,10,15,5,16,21,13,25,6,9,4,3,2,1/E:(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:57OON2N2CC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s6;s7;s9;s3s10;s12s13;s1;s15;s16;s16;s17;s18;s4;s19s20;s21;s21;s2;s23s25;s24s25;s2;s28;s5;s7;s7;s8;s8;s8;s10;s11;s11;s11;s12;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s26;s27;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145154</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H28N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.72331"
                        y3="-0.26181"
                        z3="-0.02199"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-8.22734"
                        y3="-0.49628"
                        z3="0.45271"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.88828"
                        y3="-0.91412"
                        z3="0.1534"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.61695"
                        y3="0.17257"
                        z3="0.26699"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.20165"
                        y3="2.11162"
                        z3="0.25476"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5444"
                        y3="0.73181"
                        z3="0.15646"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.80833"
                        y3="3.02393"
                        z3="-0.94526"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.85656"
                        y3="2.79712"
                        z3="1.60357"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.33313"
                        y3="-0.45699"
                        z3="0.02037"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.14746"
                        y3="0.59047"
                        z3="0.20014"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.26361"
                        y3="2.47601"
                        z3="-2.31451"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.72478"
                        y3="-1.73583"
                        z3="-0.06819"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.48039"
                        y3="-0.6856"
                        z3="0.11486"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.32324"
                        y3="-1.84487"
                        z3="-0.01946"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.58782"
                        y3="-1.45361"
                        z3="-0.10516"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.03282"
                        y3="-1.00342"
                        z3="-0.03086"/>
                  <atom elementType="C"
                        id="a17"
                        x3="7.01838"
                        y3="-1.67323"
                        z3="-0.79614"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.42398"
                        y3="0.05098"
                        z3="0.83122"/>
                  <atom elementType="C"
                        id="a19"
                        x3="8.37935"
                        y3="-1.3059"
                        z3="-0.69275"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.78228"
                        y3="0.42512"
                        z3="0.92727"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.0240"
                        y3="-0.05794"
                        z3="0.30889"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.76519"
                        y3="-0.25463"
                        z3="0.1698"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.83257"
                        y3="1.10213"
                        z3="0.41843"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.65171"
                        y3="-1.34037"
                        z3="0.25078"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.84776"
                        y3="-0.27126"
                        z3="0.41084"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.23753"
                        y3="1.00893"
                        z3="0.4693"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.04595"
                        y3="-1.44288"
                        z3="0.30185"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-9.12035"
                        y3="0.67728"
                        z3="0.5606"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-10.54975"
                        y3="0.14362"
                        z3="0.58004"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.29656"
                        y3="1.96699"
                        z3="0.21342"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.2595"
                        y3="4.02287"
                        z3="-0.77727"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.70939"
                        y3="3.17235"
                        z3="-0.94777"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.15527"
                        y3="2.16725"
                        z3="2.46104"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.38065"
                        y3="3.76752"
                        z3="1.68766"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.77108"
                        y3="2.99038"
                        z3="1.6902"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.49791"
                        y3="1.46873"
                        z3="0.30479"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.99249"
                        y3="3.16957"
                        z3="-3.13165"/>
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                        id="a38"
                        x3="3.36004"
                        y3="2.33179"
                        z3="-2.33747"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.79195"
                        y3="1.49963"
                        z3="-2.52853"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.32717"
                        y3="-2.64153"
                        z3="-0.17824"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.17311"
                        y3="-2.81839"
                        z3="-0.08533"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.34023"
                        y3="-2.12895"
                        z3="0.74187"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.39253"
                        y3="-1.99647"
                        z3="-1.05176"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.72457"
                        y3="-2.48152"
                        z3="-1.47767"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.65934"
                        y3="0.58081"
                        z3="1.40841"/>
                  <atom elementType="H"
                        id="a46"
                        x3="9.13295"
                        y3="-1.83183"
                        z3="-1.2894"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.0748"
                        y3="1.24547"
                        z3="1.59232"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.81895"
                        y3="0.03554"
                        z3="0.24701"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.3323"
                        y3="2.07532"
                        z3="0.46211"/>
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                        id="a50"
                        x3="-4.01918"
                        y3="-2.22898"
                        z3="0.16644"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.83631"
                        y3="1.92014"
                        z3="0.55255"/>
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                        id="a52"
                        x3="-6.55105"
                        y3="-2.41304"
                        z3="0.2597"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.95005"
                        y3="1.34718"
                        z3="-0.30688"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.88324"
                        y3="1.23332"
                        z3="1.49063"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-10.70243"
                        y3="-0.53018"
                        z3="1.44013"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-10.76859"
                        y3="-0.41779"
                        z3="-0.34408"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-11.26591"
                        y3="0.98158"
                        z3="0.65941"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
               </bondArray>
               <formula concise="C 25 H 28 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.2796999999997</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/C25H28N2O2/c1-4-19(3)24-17-22(27-26-21-11-14-23(15-12-21)28-5-2)13-16-25(24)29-18-20-9-7-6-8-10-20/h6-17,19H,4-5,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,8,7,28,22,19,20,17,18,23,24,14,26,27,12,10,15,5,16,21,13,25,6,9,4,3,2,1/E:(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:57OON2N2CC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s6;s7;s9;s3s10;s12s13;s1;s15;s16;s16;s17;s18;s4;s19s20;s21;s21;s2;s23s25;s24s25;s2;s28;s5;s7;s7;s8;s8;s8;s10;s11;s11;s11;s12;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s26;s27;s28;s28;s29;s29;s29;/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-22740.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=000145154-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145154</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000123 0.000028 0.065070 0.015174</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">-2.690326e-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">2407.9760000952</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">808</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">346</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C25H28N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.77331"
                                 y3="-0.275439"
                                 z3="-0.005643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.18169"
                                 y3="-0.69432"
                                 z3="-0.033191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.830206"
                                 y3="-1.013895"
                                 z3="0.032807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.579242"
                                 y3="0.060734"
                                 z3="-0.061385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.206049"
                                 y3="2.072482"
                                 z3="-0.242618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.574235"
                                 y3="0.683693"
                                 z3="-0.109964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.843554"
                                 y3="2.98804"
                                 z3="0.964618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.800597"
                                 y3="2.742188"
                                 z3="-1.582542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.385694"
                                 y3="-0.491941"
                                 z3="0.005211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.178978"
                                 y3="0.520908"
                                 z3="-0.100566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.357745"
                                 y3="2.457731"
                                 z3="2.319869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.800815"
                                 y3="-1.779115"
                                 z3="0.125579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.425545"
                                 y3="-0.76381"
                                 z3="0.01723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.400286"
                                 y3="-1.909709"
                                 z3="0.129876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.658571"
                                 y3="-1.453344"
                                 z3="0.053848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.09271"
                                 y3="-0.981935"
                                 z3="-0.077463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.11621"
                                 y3="-1.630799"
                                 z3="0.655388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.435305"
                                 y3="0.071524"
                                 z3="-0.961082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-8.466576"
                                 y3="-1.243742"
                                 z3="0.498734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.783177"
                                 y3="0.465405"
                                 z3="-1.110355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.983155"
                                 y3="-0.191349"
                                 z3="-0.049196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.803885"
                                 y3="-0.193488"
                                 z3="-0.385138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.813013"
                                 y3="0.955479"
                                 z3="-0.13689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.588447"
                                 y3="-1.482628"
                                 z3="0.041499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.805135"
                                 y3="-0.448134"
                                 z3="-0.044352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.217295"
                                 y3="0.84064"
                                 z3="-0.134722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.981878"
                                 y3="-1.606608"
                                 z3="0.043136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="9.096059"
                                 y3="0.464729"
                                 z3="-0.11619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="10.516805"
                                 y3="-0.090629"
                                 z3="-0.078536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.303833"
                                 y3="1.944754"
                                 z3="-0.241042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.272734"
                                 y3="3.992352"
                                 z3="0.772747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.74331"
                                 y3="3.119833"
                                 z3="1.006995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.07692"
                                 y3="2.110259"
                                 z3="-2.445974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.306194"
                                 y3="3.719719"
                                 z3="-1.693082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.709799"
                                 y3="2.918321"
                                 z3="-1.630067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.483282"
                                 y3="1.388465"
                                 z3="-0.18743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.106502"
                                 y3="3.153436"
                                 z3="3.141528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.456361"
                                 y3="2.330286"
                                 z3="2.303021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.909454"
                                 y3="1.476021"
                                 z3="2.558335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.420759"
                                 y3="-2.674718"
                                 z3="0.219634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.078227"
                                 y3="-2.890084"
                                 z3="0.221196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.390128"
                                 y3="-2.138909"
                                 z3="-0.778477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.506952"
                                 y3="-1.991717"
                                 z3="1.010959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.86039"
                                 y3="-2.438113"
                                 z3="1.35319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.641687"
                                 y3="0.585229"
                                 z3="-1.513194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-9.249831"
                                 y3="-1.753558"
                                 z3="1.070671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-8.038125"
                                 y3="1.2849"
                                 z3="-1.791727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.849454"
                                 y3="0.111976"
                                 z3="-0.503636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.329765"
                                 y3="1.935756"
                                 z3="-0.206188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.939612"
                                 y3="-2.360894"
                                 z3="0.108618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.832718"
                                 y3="1.742019"
                                 z3="-0.202176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.470065"
                                 y3="-2.583942"
                                 z3="0.111049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.904003"
                                 y3="1.143852"
                                 z3="0.73949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.902247"
                                 y3="1.01705"
                                 z3="-1.058389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="10.690924"
                                 y3="-0.773324"
                                 z3="-0.927469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="10.692505"
                                 y3="-0.648078"
                                 z3="0.857119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="11.24824"
                                 y3="0.735769"
                                 z3="-0.137214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a29 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 28 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.2796999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H28N2O2/c1-4-19(3)24-17-22(27-26-21-11-14-23(15-12-21)28-5-2)13-16-25(24)29-18-20-9-7-6-8-10-20/h6-17,19H,4-5,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,29,8,7,28,22,19,20,17,18,23,24,14,26,27,12,10,15,5,16,21,13,25,6,9,4,3,2,1/E:(7,8)(9,10)(11,12)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2,27.2/rA:57OON2N2CC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s6;s6;s7;s9;s3s10;s12s13;s1;s15;s16;s16;s17;s18;s4;s19s20;s21;s21;s2;s23s25;s24s25;s2;s28;s5;s7;s7;s8;s8;s8;s10;s11;s11;s11;s12;s14;s15;s15;s17;s18;s19;s20;s22;s23;s24;s26;s27;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5345340 0.0426160 0.0406964</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= 26565 NPrTT= 135114 LenC2= 18464 LenP2D= 55303.</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= 346 RedAO= T EigKep= 4.29D-04 NBF= 346</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346</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= 307 309 309 309 309 MxSgAt= 57 MxSgA2= 57.</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">-1227.27017926079</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.43702542203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166846161235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.67905190876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242026486729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.68209773874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003045829985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.71717710161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035079362867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72351296784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006335866233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72400576887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000492801032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72409009597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084327097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72412682765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036731679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72426512802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138300375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72427966357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014535543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72427117087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008492692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72428084952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009678642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72428129328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000443765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72428129715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72428129754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72428129760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1227.72428130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.221464566314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.672570951154e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.815406103448e+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=      382540 IEndB=      382540 NGot=   939524096 MDV=   939278259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939278259 LenY=   939158102</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 939523176 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= 570000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 2.60D+03 4.61D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 7.72D+02 4.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 2.15D+00 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 1.46D-03 2.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 2.19D-07 2.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 9.88D-12 3.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 3.86D-15 5.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 805 with 174 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 377.48 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">693.369 7.709 266.667 -7.416 -25.582 172.392</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1212.988 48.395 540.645 -17.226 -73.976 284.437</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">PT9416.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T23:06:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.79847 -18.79593 -14.02172 -14.02147 -9.96939 -9.96740 -9.96575 -9.96109 -9.92527 -9.92350 -9.92342 -9.91295 -9.91211 -9.91106 -9.91102 -9.91074 -9.90957 -9.90906 -9.90841 -9.90805 -9.90608 -9.90583 -9.90450 -9.89760 -9.89712 -9.89600 -9.88355 -9.87636 -9.86930 -0.97449 -0.97173 -0.92381 -0.79004 -0.78365 -0.77358 -0.73412 -0.71845 -0.71098 -0.69624 -0.68046 -0.67928 -0.67075 -0.65826 -0.64117 -0.63188 -0.60104 -0.57852 -0.56958 -0.55433 -0.55056 -0.54624 -0.53424 -0.52829 -0.50950 -0.49117 -0.48383 -0.47645 -0.46943 -0.45694 -0.43428 -0.43250 -0.43086 -0.41678 -0.41171 -0.39726 -0.39503 -0.39457 -0.38900 -0.37993 -0.37836 -0.37733 -0.37477 -0.37271 -0.36728 -0.36196 -0.35935 -0.35436 -0.35282 -0.35020 -0.34310 -0.33552 -0.32812 -0.32352 -0.31844 -0.31558 -0.31304 -0.30825 -0.30726 -0.30542 -0.29690 -0.28783 -0.28767 -0.28166 -0.28088 -0.27097 -0.26442 -0.26042 -0.23094 -0.23000 -0.22671 -0.22116 -0.20884 -0.17765 -0.16615</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.09919 -0.04647 -0.04299 -0.03844 -0.03539 -0.01371 0.01212 0.04747 0.05195 0.08124 0.08211 0.08868 0.08953 0.09265 0.09599 0.10396 0.10883 0.11183 0.11474 0.11620 0.12454 0.13118 0.13422 0.13870 0.14228 0.14548 0.14721 0.15382 0.15668 0.15871 0.15878 0.16214 0.16308 0.16455 0.16743 0.17427 0.17529 0.17891 0.18044 0.18054 0.18500 0.18907 0.19397 0.19642 0.20072 0.20311 0.20807 0.21277 0.21528 0.21778 0.22116 0.22627 0.23188 0.23819 0.24400 0.24947 0.25902 0.25930 0.26438 0.26583 0.26770 0.27478 0.27508 0.28265 0.28400 0.29007 0.29572 0.29871 0.29944 0.30446 0.30566 0.30932 0.31111 0.31403 0.32222 0.33400 0.33561 0.33875 0.34078 0.34427 0.34669 0.34914 0.35529 0.35612 0.35764 0.36389 0.37028 0.37089 0.37491 0.37786 0.38248 0.38702 0.38840 0.39744 0.39866 0.39966 0.40404 0.40609 0.41080 0.41328 0.41758 0.41936 0.42339 0.42787 0.42953 0.43231 0.43447 0.43644 0.43989 0.44165 0.44945 0.45311 0.46268 0.46512 0.47555 0.48067 0.48494 0.48981 0.49523 0.49977 0.50548 0.52910 0.53803 0.54666 0.55792 0.57045 0.58019 0.59421 0.60187 0.60564 0.61283 0.61779 0.62136 0.62586 0.63616 0.64025 0.64617 0.65469 0.66019 0.66558 0.67009 0.68119 0.69494 0.70871 0.71468 0.73018 0.74170 0.76770 0.77686 0.81025 0.81464 0.82674 0.86269 0.87021 0.87686 0.89058 0.90284 0.91265 0.91415 0.92060 0.92764 0.93543 0.94567 0.94998 0.95761 0.96668 0.96916 0.97673 0.98585 1.00592 1.01971 1.02710 1.03829 1.04119 1.04763 1.05183 1.05892 1.06538 1.06799 1.07501 1.07664 1.09437 1.10398 1.11007 1.11629 1.12306 1.13454 1.14318 1.15936 1.16708 1.16847 1.18085 1.19893 1.20334 1.23885 1.24183 1.25692 1.26988 1.27705 1.29072 1.31565 1.32785 1.34589 1.35340 1.39308 1.42868 1.48015 1.48332 1.50982 1.51992 1.56465 1.80056 1.82973 22.27645 22.30906 22.33654 22.49441 22.51543 22.53728 22.54860 22.55314 22.57326 22.57906 22.59504 22.60775 22.62272 22.62832 22.62886 22.65573 22.66237 22.67461 22.69638 22.70618 22.71136 22.73177 22.77316 22.77426 22.80510 31.50324 31.61277 41.56066 41.57022</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.278197 -0.259329 -0.118191 -0.118344 -0.207182 0.415849 -0.365108 -0.722036 0.176184 -0.481134 -0.695251 -0.334555 0.126860 -0.389939 -0.422392 0.445805 -0.436785 -0.377413 -0.222208 -0.220380 0.164633 -0.238595 -0.355648 -0.276445 0.342044 -0.334508 -0.345452 -0.246759 -0.683176 0.244403 0.195405 0.200693 0.223301 0.210877 0.215727 0.280450 0.210042 0.213574 0.226660 0.251592 0.248277 0.224991 0.223758 0.230843 0.253030 0.228161 0.227849 0.230105 0.246969 0.276195 0.247059 0.249798 0.211527 0.211479 0.233213 0.233228 0.208445</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">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 C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.278197 -0.259329 -0.118191 -0.118344 0.037221 0.415849 0.030990 -0.072132 0.176184 -0.200684 -0.044974 -0.082963 0.126860 -0.141663 0.026357 0.445805 -0.205942 -0.124383 0.005953 0.007469 0.164633 -0.008490 -0.108679 -0.000250 0.342044 -0.087448 -0.095654 0.176247 -0.008291</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.20405548e-03 2.12189665e-01 -6.10348892e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.93368764e+02 7.70902324e+00 2.66667435e+02 -7.41590518e+00 -2.55824437e+01 1.72392240e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.5288 -0.0014 0.0011 0.0017 3.4103 8.2943 11.8019 16.2978 21.6679</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="165">11.7692 16.2775 21.6165 26.3389 28.0326 32.3026 54.5512 59.0525 75.6539 93.5366 108.3002 113.4268 120.6630 124.6761 128.1287 160.3305 168.1969 188.1659 209.2024 215.6527 221.7020 234.8693 246.4135 256.7768 271.5598 288.2141 318.4399 360.6801 368.3111 384.6278 401.5835 406.2014 415.4482 428.0796 430.4175 466.4625 491.6547 498.9141 508.0360 531.9174 545.4208 561.4765 592.2930 616.5087 627.1274 634.1224 640.0141 701.6663 714.0396 736.7761 741.5864 754.9765 756.8984 782.4968 799.9679 808.1468 817.0442 828.4635 832.5863 837.2961 852.2433 854.6297 867.5926 900.2057 913.7946 938.1278 945.8287 950.1903 955.1783 968.2720 968.9517 978.1700 988.1915 990.2068 992.1500 996.0859 1001.7217 1009.4362 1026.3388 1027.4566 1034.7175 1075.3679 1086.4881 1094.4818 1105.4732 1106.4717 1117.2495 1135.1094 1141.6463 1152.8091 1163.2245 1172.7332 1183.3966 1186.7569 1204.2260 1205.5692 1220.7308 1227.5048 1236.5222 1253.4648 1263.0596 1281.4743 1292.5825 1301.7588 1315.5291 1336.8189 1338.9740 1345.8645 1363.0130 1364.8332 1373.9027 1383.2738 1389.1112 1390.7489 1392.6458 1400.6184 1434.2637 1437.7580 1441.2244 1461.5020 1464.4607 1465.7309 1473.3624 1473.9864 1476.7757 1477.3963 1481.3213 1483.8714 1485.4842 1488.5235 1491.7297 1567.9047 1576.3506 1596.4218 1603.7145 1614.6458 1618.6780 2942.4194 2958.8572 2968.6037 2974.1300 2977.5872 2997.8479 3006.6227 3012.3444 3018.2015 3031.7909 3069.6949 3072.8221 3076.4092 3077.0440 3095.3282 3107.1109 3116.7624 3128.3018 3141.7366 3147.8407 3148.1116 3150.3347 3152.1267 3155.5695 3167.3169 3170.7295 3171.9605 3174.1870</array>
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   </module>
</module>
