<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000155732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.4513"
                        y3="-1.8738"
                        z3="-1.0152"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.3790"
                        y3="-0.0427"
                        z3="-0.1461"/>
                  <atom elementType="C" id="a3" x3="4.3506" y3="0.8903" z3="0.6488"/>
                  <atom elementType="C"
                        id="a4"
                        x3="5.4051"
                        y3="-0.0618"
                        z3="1.2145"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.0479"
                        y3="-1.4252"
                        z3="-0.1854"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.2510"
                        y3="0.5837"
                        z3="-1.5435"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.8157"
                        y3="1.9171"
                        z3="-0.3824"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.5016"
                        y3="-1.1562"
                        z3="0.1598"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.6441"
                        y3="2.0315"
                        z3="-1.3343"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0204"
                        y3="-0.1236"
                        z3="0.5275"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.7441"
                        y3="0.5752"
                        z3="1.5489"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.0625"
                        y3="-0.9689"
                        z3="-0.2803"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3983"
                        y3="-0.6863"
                        z3="-0.1760"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.8904"
                        y3="-0.1781"
                        z3="1.0049"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.1995"
                        y3="-0.9446"
                        z3="-1.2654"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.2567"
                        y3="0.0858"
                        z3="1.1020"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.5657"
                        y3="-0.6808"
                        z3="-1.1683"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.0943"
                        y3="-0.1655"
                        z3="0.0154"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.5117"
                        y3="0.1075"
                        z3="0.1155"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.3824"
                        y3="-0.8835"
                        z3="0.5687"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.0074"
                        y3="1.3619"
                        z3="-0.2405"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.7488"
                        y3="-0.6205"
                        z3="0.6656"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.3739"
                        y3="1.6249"
                        z3="-0.1435"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.2445"
                        y3="0.6337"
                        z3="0.3096"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.7771"
                        y3="1.3782"
                        z3="1.4461"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.0037"
                        y3="-0.5049"
                        z3="2.1369"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9250"
                        y3="-1.8798"
                        z3="-1.1726"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.5890"
                        y3="-2.0567"
                        z3="0.5839"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.2397"
                        y3="0.4761"
                        z3="-1.9420"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.9643"
                        y3="0.0830"
                        z3="-2.2079"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.7011"
                        y3="1.5769"
                        z3="-0.9313"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.0624"
                        y3="2.8758"
                        z3="0.0839"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.9994"
                        y3="-2.0544"
                        z3="0.5381"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.0510"
                        y3="-0.8150"
                        z3="-0.7254"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.8246"
                        y3="2.5966"
                        z3="-0.8755"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.9170"
                        y3="2.5239"
                        z3="-2.2719"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.1603"
                        y3="-0.5537"
                        z3="1.5247"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.6501"
                        y3="0.9039"
                        z3="0.6074"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.4082"
                        y3="-0.1598"
                        z3="2.0162"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.2549"
                        y3="0.9576"
                        z3="0.6600"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.6125"
                        y3="1.4047"
                        z3="2.2511"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.2616"
                        y3="0.0114"
                        z3="1.8688"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.8002"
                        y3="-1.3404"
                        z3="-2.1942"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.6531"
                        y3="0.4841"
                        z3="2.0330"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.2047"
                        y3="-0.8813"
                        z3="-2.0253"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.0126"
                        y3="-1.8666"
                        z3="0.8505"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.3426"
                        y3="2.1459"
                        z3="-0.5955"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.4268"
                        y3="-1.3921"
                        z3="1.0183"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.7600"
                        y3="2.6014"
                        z3="-0.4207"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.3083"
                        y3="0.8385"
                        z3="0.3851"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 26 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2414999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26NO/c1-17-13-15-23(14-5-8-21(17)23)16-22(24)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,22,23,9,20,21,7,16,17,14,15,8,6,5,10,4,19,18,13,3,12,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.3,23.4,24.1/rA:50O1N4CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4s5;s6s7;s2;s4;s1s10;s12;s13;s13;s14;s15;s16s17;s18;s19;s19;s20;s21;s22s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11065.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=000155732.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">000155732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">12 3 5 6 10 4 7 25 8 11 26 8 27 28 9 29 30 9 31 32 33 34 35 36 12 37 38 39 40 41 13 14 15 16 42 17 43 18 44 18 45 19 20 21 22 46 23 47 24 48 24 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.2289 1.5641 1.5363 1.5367 1.5186 1.5292 1.5277 1.0966 1.523 1.52 1.0992 1.5181 1.0938 1.096 1.5147 1.0923 1.0959 1.5139 1.0959 1.0943 1.0944 1.0963 1.0961 1.0936 1.5115 1.095 1.0951 1.0953 1.0942 1.0947 1.4915 1.3766 1.3767 1.3949 1.0852 1.3948 1.0857 1.3948 1.0874 1.395 1.0876 1.4469 1.3948 1.395 1.3949 1.0875 1.395 1.0875 1.3948 1.086 1.3949 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">3 3 3 5 5 6 2 2 2 4 4 7 3 3 3 8 8 11 2 2 2 8 8 27 2 2 2 9 9 29 3 3 3 9 9 31 4 4 4 5 5 33 6 6 6 7 7 35 2 2 2 12 12 37 4 4 4 39 39 40 1 1 10 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">5 6 10 6 10 10 4 7 25 7 25 25 8 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 5 33 34 33 34 34 7 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 10 13 13 14 15 15 16 42 42 17 43 43 18 44 44 18 45 45 17 19 19 20 21 21 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">106.2202 105.7081 111.2291 112.3222 110.6667 110.5213 104.1799 104.2996 108.0608 117.2724 111.6333 110.5437 103.5864 115.335 108.0345 113.4332 108.3367 107.8183 104.5747 110.376 108.5567 112.7348 110.0855 110.3041 104.0285 111.6366 108.1108 112.6323 110.5804 109.6601 103.8629 112.0491 111.7059 109.4984 112.0994 107.654 102.9514 112.2848 111.5486 111.6375 110.5742 107.8545 102.4422 110.8889 112.1295 110.7554 112.3323 108.2582 111.0823 108.0945 106.5527 110.366 110.4517 110.2002 110.2891 112.2694 110.6555 107.3418 107.9203 108.2033 122.0673 119.4203 118.5124 118.6887 118.6253 122.686 118.6658 122.701 118.6263 118.649 122.0929 119.2573 119.9921 119.0733 120.9343 120.0048 119.0607 120.9344 120.0023 120.0253 119.9724 119.9948 120.0068 119.9984 120.007 120.9438 119.0492 119.9925 120.9541 119.0533 119.997 120.0107 119.9923 120.0012 120.0023 119.9965 120.0038 119.9981 119.9981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="161">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">5 5 5 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 6 6 6 2 2 2 7 7 7 25 25 25 2 2 2 4 4 4 25 25 25 3 3 3 11 11 11 26 26 26 3 3 3 8 8 8 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 2 2 37 37 38 38 1 1 10 10 12 12 15 15 12 12 14 14 13 13 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 17 17 18 18 21 21 18 18 20 20 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="161">4 7 25 4 7 25 4 7 25 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 12 37 38 12 37 38 12 37 38 8 11 26 8 11 26 8 11 26 9 31 32 9 31 32 9 31 32 5 33 34 5 33 34 5 33 34 39 40 41 39 40 41 39 40 41 4 33 34 4 33 34 4 33 34 7 35 36 7 35 36 7 35 36 6 35 36 6 35 36 6 35 36 1 13 1 13 1 13 14 15 14 15 16 42 16 42 17 43 17 43 18 44 18 44 18 45 18 45 17 19 17 19 16 19 16 19 20 21 20 21 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="161">-9.0033 114.5103 -127.8424 -128.5229 -5.0093 112.6381 111.4826 -125.0038 -7.3564 -17.4824 -138.9854 100.0071 97.6203 -23.8827 -144.8902 -138.3314 100.1656 -20.8419 -21.7947 -143.5182 95.7819 -137.2079 101.0686 -19.6313 98.6631 -23.0604 -143.7603 177.1004 -61.678 56.7521 -65.0727 56.149 174.579 60.0014 -178.777 -60.3469 32.0461 156.5932 -82.7295 -82.5912 41.956 162.6332 148.4187 -87.0342 33.6431 30.0419 -88.0493 151.0603 144.6129 26.5216 -94.3687 -85.8827 156.0261 35.1357 -43.5347 -163.7431 75.0532 -169.3058 70.4858 -50.718 71.0248 -49.1836 -170.3873 175.7133 -64.6306 56.3758 -65.0462 54.6099 175.6163 54.9184 174.5745 -64.4191 37.4936 158.1464 -81.7732 157.4284 -81.9188 38.1615 -78.9421 41.7107 161.791 40.6053 -77.6003 161.2547 161.6651 43.4595 -77.6855 -75.2483 166.5461 45.4012 -44.1889 74.1112 -164.6981 75.6506 -166.0493 -44.8586 -164.9428 -46.6427 74.548 27.7005 -152.2255 -92.1786 87.8954 145.7117 -34.2144 150.0658 -29.9345 -30.0061 149.9936 -179.9889 -0.9585 0.0114 179.0419 179.9853 -0.3449 -0.015 179.6548 -0.0062 179.7889 -179.0767 0.7184 0.0135 179.9307 -179.6659 0.2514 0.0051 179.977 -179.786 0.1858 -0.0088 -179.9806 -179.9245 0.1037 -89.9693 89.9961 90.0025 -90.0321 179.9848 -0.0202 0.0194 -179.9856 -179.9809 0.0195 -0.0155 179.9848 -0.0164 179.99 179.9885 -0.005 0.0087 -179.9944 -179.9917 0.0052 0.0095 -179.9958 -179.9969 -0.0022 -0.0057 179.9996 179.9974 0.0027</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 19306 NPrTT= 97602 LenC2= 15434 LenP2D= 47973.</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= 292 RedAO= T EigKep= 6.87D-04 NBF= 292</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                     <array cmlx:templateRef="junk"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="313">2.40275 3.02665 2.94128 2.93669 2.87917 2.93353 2.91902 2.08585 2.92944 2.91170 2.09739 2.89805 2.07411 2.08475 2.89848 2.07360 2.08344 2.92095 2.08746 2.08201 2.08329 2.09077 2.08919 2.08239 2.93640 2.08733 2.08866 2.08579 2.08605 2.08722 2.78398 2.69702 2.69684 2.64975 2.07155 2.64600 2.06875 2.69890 2.06815 2.70021 2.06788 2.80420 2.69240 2.69237 2.66282 2.07066 2.66318 2.07038 2.67370 2.06915 2.67363 2.06903 2.06921 1.84138 1.83654 1.91951 1.96198 1.95605 1.94150 1.82562 1.82689 1.85587 2.05491 1.95871 1.92317 1.79652 2.00216 1.88317 2.01231 1.87837 1.88413 1.82524 1.89374 1.87220 2.03890 1.93593 1.89014 1.82604 1.90121 1.86355 2.03585 1.93511 1.89375 1.82493 1.93864 1.93496 1.91683 1.97210 1.87725 1.80087 1.96109 1.93922 1.93943 1.95108 1.87351 1.78884 1.94886 1.94016 1.94705 1.96548 1.87460 1.97905 1.87260 1.88136 1.92545 1.91920 1.88297 1.91726 1.95732 1.94863 1.87573 1.87503 1.88653 2.07958 2.15475 2.04883 2.15093 2.06568 2.06657 2.10479 2.11442 2.06387 2.10693 2.06694 2.10925 2.11743 2.08180 2.08345 2.11666 2.08058 2.08545 2.05399 2.11257 2.11663 2.10819 2.10962 2.06537 2.10898 2.09450 2.07891 2.10823 2.09469 2.07956 2.09763 2.09102 2.09449 2.09825 2.09031 2.09461 2.08788 2.09777 2.09753 -0.12673 2.04496 -2.20235 -2.20455 -0.03286 2.00302 1.98603 -2.12548 -0.08960 -0.34306 -2.53094 1.71388 1.64934 -0.53854 -2.57690 -2.43183 1.66347 -0.37489 -0.41714 -2.60604 1.63532 -2.41249 1.68180 -0.36003 1.66085 -0.52805 -2.56988 -3.06277 -0.93227 1.09162 -1.02034 1.11016 3.13405 1.19276 -2.95992 -0.93603 0.54172 2.74152 -1.44123 -1.47658 0.72322 2.82365 2.54637 -1.53701 0.56342 0.46751 -1.59900 2.59798 2.48512 0.41862 -1.66759 -1.52138 2.69530 0.60909 -0.76836 -2.85878 1.32497 -2.96161 1.23116 -0.86828 1.21809 -0.87233 -2.97177 3.11695 -1.08155 1.03870 -1.08329 1.00140 3.12165 1.01706 3.10174 -1.06119 0.68828 2.79354 -1.39688 2.78145 -1.39648 0.69629 -1.32458 0.78068 2.87344 0.70930 -1.37697 2.81307 2.81071 0.72444 -1.36871 -1.29351 2.90340 0.81025 -0.73418 1.35335 -2.82036 1.34710 -2.84856 -0.73908 -2.84012 -0.75259 1.35689 -0.07946 3.06843 -2.18026 0.96763 2.02810 -1.10720 -3.12911 0.00952 0.00590 -3.13867 3.14013 0.01354 0.00151 -3.12508 3.14006 0.01112 -0.00436 -3.13330 0.00256 -3.10458 3.12957 0.02243 0.00320 -3.10434 3.13182 0.02429 -0.00372 3.13691 3.10338 -0.03917 0.00085 -3.13978 3.10829 -0.03234 -0.51345 2.62996 2.62715 -0.51263 -3.13700 -0.03867 0.00283 3.10115 -3.13956 -0.03860 0.00380 3.10476 -0.00648 3.12585 -3.10519 0.02714 -0.00678 3.12721 -3.10809 0.02590 0.00349 -3.13883 -3.12882 0.01204 0.00309 -3.13777 -3.13088 0.01145</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000155 0.000022 0.009442 0.002803</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">-5.261092e-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">12 3 5 6 10 4 7 25 8 11 26 8 27 28 9 29 30 9 31 32 33 34 35 36 12 37 38 39 40 41 13 14 15 16 42 17 43 18 44 18 45 19 20 21 22 46 23 47 24 48 24 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.2714 1.6017 1.5564 1.5541 1.5235 1.5524 1.5447 1.1038 1.5502 1.5408 1.1099 1.5336 1.0976 1.1032 1.5338 1.0973 1.1025 1.5457 1.1046 1.1018 1.1024 1.1064 1.1056 1.102 1.5539 1.1046 1.1053 1.1038 1.1039 1.1045 1.4734 1.4271 1.427 1.4022 1.0962 1.4002 1.0947 1.4283 1.0944 1.429 1.0943 1.4842 1.4248 1.4248 1.4091 1.0957 1.4093 1.0956 1.4148 1.0949 1.4148 1.0949 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">3 3 3 5 5 6 2 2 2 4 4 7 3 3 3 8 8 11 2 2 2 8 8 27 2 2 2 9 9 29 3 3 3 9 9 31 4 4 4 5 5 33 6 6 6 7 7 35 2 2 2 12 12 37 4 4 4 39 39 40 1 1 10 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">5 6 10 6 10 10 4 7 25 7 25 25 8 11 26 11 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 5 33 34 33 34 34 7 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 10 13 13 14 15 15 16 42 42 17 43 43 18 44 44 18 45 45 17 19 19 20 21 21 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">105.5083 105.2202 109.9717 112.427 112.0742 111.2343 104.596 104.6728 106.3185 117.7411 112.2289 110.1985 102.9383 114.7147 107.9029 115.282 107.6261 107.9561 104.5723 108.5052 107.2868 116.8127 110.9204 108.2938 104.6227 108.9251 106.7799 116.64 110.8765 108.5087 104.5689 111.0744 110.8624 109.8282 112.9863 107.5596 103.1794 112.3649 111.106 111.1207 111.7881 107.3487 102.4854 111.6573 111.1666 111.5549 112.6219 107.409 113.3799 107.3025 107.7827 110.3351 109.9561 107.8905 109.8475 112.1417 111.6543 107.4728 107.4319 108.0908 119.1503 123.4557 117.3928 123.2388 118.3431 118.4179 120.5918 121.141 118.2615 120.7129 118.4178 120.8654 121.3172 119.2794 119.3736 121.275 119.2236 119.4734 117.6845 121.0626 121.2529 120.8141 120.8527 118.333 120.838 120.0045 119.1114 120.7937 120.003 119.1635 120.1802 119.8226 119.9949 120.216 119.7815 120.0011 119.6376 120.1875 120.1749</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="160">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="160">5 5 5 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 6 6 6 2 2 2 7 7 7 25 25 25 2 2 2 4 4 4 25 25 25 3 3 3 11 11 11 26 26 26 3 3 3 8 8 8 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 2 2 37 37 38 38 1 1 10 10 12 12 15 15 12 12 14 14 13 13 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 17 17 18 18 21 21 18 18 20 20 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="160">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="160">3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="160">4 7 25 4 7 25 4 7 25 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 12 37 38 12 37 38 12 37 38 8 11 26 8 11 26 8 11 26 9 31 32 9 31 32 9 31 32 5 33 34 5 33 34 5 33 34 39 40 41 39 40 41 39 40 41 4 33 34 4 33 34 4 33 34 7 35 36 7 35 36 7 35 36 6 35 36 6 35 36 6 35 36 1 13 1 13 1 13 14 15 14 15 16 42 16 42 17 43 17 43 18 44 18 44 18 45 18 45 17 19 17 19 16 19 16 19 20 21 20 21 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="160">-7.2187 117.2114 -126.1377 -126.284 -1.854 114.7969 113.8324 -121.7376 -5.0867 -19.6953 -145.0397 98.1637 94.4632 -30.8812 -147.6778 -139.3669 95.2887 -21.5079 -23.9305 -149.3338 93.672 -138.2648 96.3319 -20.6623 95.1129 -30.2904 -147.2846 -175.5057 -53.4182 62.5465 -58.4816 63.6059 179.5706 68.3342 -169.5783 -53.6136 31.0106 157.0345 -82.6123 -84.628 41.3959 161.7491 145.8503 -88.1258 32.2273 26.7698 -91.6381 148.8324 142.3665 23.9586 -95.5709 -87.1721 154.4199 34.8904 -44.0216 -163.7924 75.9132 -169.6793 70.5499 -49.7444 69.8032 -49.9676 -170.262 178.5388 -62.0217 59.462 -62.1222 57.3173 178.8009 58.2151 177.6545 -60.8618 39.4579 160.0814 -80.0072 159.3808 -79.9957 39.9158 -75.8877 44.7358 164.6472 40.6572 -78.8674 161.2015 161.0467 41.5221 -78.409 -74.1035 166.3718 46.4407 -42.0665 77.5297 -161.5994 77.1858 -163.2181 -42.3471 -162.7263 -43.1302 77.7408 -4.4814 175.8951 -124.8645 55.5119 116.2464 -63.3772 -179.2834 0.5298 0.3225 -179.8643 179.8764 0.7614 0.0634 -179.0516 179.9358 0.6449 -0.2418 -179.5328 0.1756 -177.8281 179.3155 1.3119 0.1848 -177.8785 179.4583 1.395 -0.2322 179.7756 177.7696 -2.2226 0.0522 -179.9557 178.1107 -1.8971 -29.4112 150.7332 150.5969 -29.2587 -179.7284 -2.2199 0.1307 177.6392 -179.9087 -2.2229 0.2322 177.918 -0.3491 179.1058 -177.8795 1.5754 -0.3775 179.1859 -178.0825 1.4809 0.2038 -179.8599 -179.2501 0.6862 0.157 -179.7793 -179.4054</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="160">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.4513"
                                 y3="-1.8738"
                                 z3="-1.0152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.3790"
                                 y3="-0.0427"
                                 z3="-0.1461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="4.3506" y3="0.8903" z3="0.6488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.4051"
                                 y3="-0.0618"
                                 z3="1.2145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.0479"
                                 y3="-1.4252"
                                 z3="-0.1854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.2510"
                                 y3="0.5837"
                                 z3="-1.5435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.8157"
                                 y3="1.9171"
                                 z3="-0.3824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.5016"
                                 y3="-1.1562"
                                 z3="0.1598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.6441"
                                 y3="2.0315"
                                 z3="-1.3343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0204"
                                 y3="-0.1236"
                                 z3="0.5275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.7441"
                                 y3="0.5752"
                                 z3="1.5489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.0625"
                                 y3="-0.9689"
                                 z3="-0.2803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.3983"
                                 y3="-0.6863"
                                 z3="-0.1760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.8904"
                                 y3="-0.1781"
                                 z3="1.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.1995"
                                 y3="-0.9446"
                                 z3="-1.2654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.2567"
                                 y3="0.0858"
                                 z3="1.1020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.5657"
                                 y3="-0.6808"
                                 z3="-1.1683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.0943"
                                 y3="-0.1655"
                                 z3="0.0154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.5117"
                                 y3="0.1075"
                                 z3="0.1155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.3824"
                                 y3="-0.8835"
                                 z3="0.5687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.0074"
                                 y3="1.3619"
                                 z3="-0.2405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.7488"
                                 y3="-0.6205"
                                 z3="0.6656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.3739"
                                 y3="1.6249"
                                 z3="-0.1435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.2445"
                                 y3="0.6337"
                                 z3="0.3096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.7771"
                                 y3="1.3782"
                                 z3="1.4461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.0037"
                                 y3="-0.5049"
                                 z3="2.1369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9250"
                                 y3="-1.8798"
                                 z3="-1.1726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.5890"
                                 y3="-2.0567"
                                 z3="0.5839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.2397"
                                 y3="0.4761"
                                 z3="-1.9420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.9643"
                                 y3="0.0830"
                                 z3="-2.2079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.7011"
                                 y3="1.5769"
                                 z3="-0.9313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.0624"
                                 y3="2.8758"
                                 z3="0.0839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.9994"
                                 y3="-2.0544"
                                 z3="0.5381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.0510"
                                 y3="-0.8150"
                                 z3="-0.7254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.8246"
                                 y3="2.5966"
                                 z3="-0.8755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.9170"
                                 y3="2.5239"
                                 z3="-2.2719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.1603"
                                 y3="-0.5537"
                                 z3="1.5247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.6501"
                                 y3="0.9039"
                                 z3="0.6074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.4082"
                                 y3="-0.1598"
                                 z3="2.0162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.2549"
                                 y3="0.9576"
                                 z3="0.6600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.6125"
                                 y3="1.4047"
                                 z3="2.2511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.2616"
                                 y3="0.0114"
                                 z3="1.8688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.8002"
                                 y3="-1.3404"
                                 z3="-2.1942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.6531"
                                 y3="0.4841"
                                 z3="2.0330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.2047"
                                 y3="-0.8813"
                                 z3="-2.0253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.0126"
                                 y3="-1.8666"
                                 z3="0.8505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.3426"
                                 y3="2.1459"
                                 z3="-0.5955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.4268"
                                 y3="-1.3921"
                                 z3="1.0183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.7600"
                                 y3="2.6014"
                                 z3="-0.4207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.3083"
                                 y3="0.8385"
                                 z3="0.3851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26NO/c1-17-13-15-23(14-5-8-21(17)23)16-22(24)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,22,23,9,20,21,7,16,17,14,15,8,6,5,10,4,19,18,13,3,12,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.3,23.4,24.1/rA:50O1N4CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4s5;s6s7;s2;s4;s1s10;s12;s13;s13;s14;s15;s16s17;s18;s19;s19;s20;s21;s22s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 2.797193 0.000000 4.337636 1.564085 0.000000 4.887478 2.440631 1.529209 0.000000 2.762633 1.536320 2.479729 2.379196 0.000000 3.091493 1.536713 2.471700 3.558564 2.552482 0.000000 5.107891 2.441467 1.527747 2.610273 3.435010 2.361016 0.000000 4.277909 2.416379 2.398350 1.522963 1.518146 3.315672 3.195248 0.000000 4.490163 2.405079 2.394612 3.738905 3.664942 1.514733 1.513885 3.980461 0.000000 2.401458 1.518577 2.544118 3.454270 2.512597 2.510715 3.578558 3.649688 3.278286 0.000000 6.370710 3.818209 2.576492 1.520037 3.778742 4.665271 3.041273 2.543846 4.477014 4.883126 0.000000 1.228856 2.498405 3.889917 4.681392 3.021561 2.965767 4.735602 4.464793 4.096093 1.511504 6.165290 0.000000 2.352750 3.831855 5.071293 6.000245 4.507189 4.098823 5.831474 5.928102 5.006905 2.581018 7.455236 1.491535 0.000000 3.527005 4.423902 5.360631 6.300062 5.230572 4.921979 6.234905 6.521391 5.560205 2.950193 7.690838 2.467979 1.376573 0.000000 2.820063 4.798846 6.150986 7.109851 5.378902 4.713809 6.719498 6.854248 5.685277 3.775750 8.563344 2.467318 1.376747 2.416056 0.000000 4.698067 5.773680 6.671508 7.664047 6.609728 6.130362 7.454928 7.913376 6.673885 4.320588 9.025167 3.747030 2.383920 1.394936 2.789978 0.000000 4.193206 6.065602 7.321572 8.342335 6.727550 5.964372 7.864591 8.189700 6.778329 4.921232 9.779217 3.746382 2.383760 2.789648 1.394819 2.416075 0.000000 4.964162 6.476479 7.546022 8.584194 7.255218 6.576800 8.189235 8.654007 7.214883 5.140443 9.984707 4.244040 2.752505 2.415873 2.416136 1.394785 1.395026 0.000000 6.384466 7.896464 8.912774 9.978947 8.700946 7.952268 9.514355 10.092823 8.504162 6.549159 11.356338 5.690958 4.199423 3.739841 3.739581 2.461438 2.460991 1.446918 0.000000 7.084412 8.830629 9.893638 10.838007 9.475899 9.008311 10.618342 10.895092 9.674520 7.441814 12.253187 6.501141 5.043285 4.567923 4.567747 3.315713 3.315427 2.461111 1.394844 0.000000 7.265309 8.503736 9.411983 10.609623 9.474673 8.396700 9.839801 10.813887 8.746040 7.224023 11.912959 6.502146 5.044114 4.568622 4.568420 3.316186 3.315921 2.461379 1.394982 2.416040 0.000000 8.463893 10.176691 11.201762 12.179110 10.860040 10.311461 11.885932 12.272535 10.910778 8.784353 13.574545 7.876072 6.406362 5.884870 5.884601 4.568180 4.567839 3.739673 2.416032 1.394850 2.789875 0.000000 8.615946 9.894441 10.778788 11.976392 10.859041 9.781758 11.195964 12.200574 10.096715 8.600684 13.268309 7.876964 6.407066 5.885440 5.885185 4.568527 4.568244 3.739861 2.416066 2.789690 1.394955 2.415991 0.000000 9.146562 10.654761 11.602898 12.700982 11.489229 10.657955 12.148021 12.872034 11.100354 9.298352 14.043512 8.480717 6.989182 6.443372 6.443111 5.079984 5.079692 4.236677 2.789759 2.415874 2.416092 1.394802 1.394891 0.000000 4.694981 2.170839 1.096648 2.185777 3.254870 3.137789 2.170833 3.324402 2.859216 2.487011 3.075462 3.982259 4.932275 4.939867 6.124882 6.180246 7.162798 7.186519 8.490547 9.475313 8.944961 10.742372 10.277669 11.105025 0.000000 4.942587 2.839959 2.141860 1.099219 2.674618 4.219283 3.499757 2.140332 4.508998 3.411105 2.131045 4.646634 5.879117 6.010710 7.088630 7.357537 8.261423 8.378160 9.746996 10.510645 10.457490 11.844802 11.797714 12.435990 2.351131 0.000000 2.478710 2.174110 3.342467 3.345753 1.093768 2.580828 3.979223 2.187362 3.924706 3.098722 4.623950 3.133663 4.594407 5.552060 5.209963 6.873922 6.600516 7.322618 8.762789 9.521157 9.548047 10.903890 10.927457 11.544364 4.182586 3.742557 0.000000 2.675880 2.152486 3.044512 2.770470 1.095995 3.407607 4.269615 2.156108 4.516183 2.490093 4.220519 2.883289 4.284157 4.875593 5.252277 6.247475 6.545505 6.968955 8.397887 9.047798 9.287871 10.437406 10.646251 11.165940 3.546450 2.611756 1.797076 0.000000 2.646236 2.189158 3.367448 4.502509 3.157558 1.092295 3.338354 4.209746 2.181950 2.550718 5.699634 2.497013 3.380677 4.348531 3.782099 5.443885 5.002889 5.717921 7.067572 8.139320 7.496679 9.423123 8.874032 9.749081 3.828395 5.023891 2.997078 3.823069 0.000000 3.400995 2.146950 2.993609 3.716140 2.524314 1.095867 2.724198 3.083004 2.159249 3.362119 4.699265 3.639035 4.873676 5.827381 5.348747 7.046722 6.656205 7.404637 8.788707 9.798185 9.273492 11.114064 10.654463 11.501229 3.881276 4.505915 2.219454 3.537416 1.788708 0.000000 5.474958 2.937991 2.189060 2.716139 3.507427 2.713711 1.095883 2.949599 2.144835 4.308985 2.871001 5.331183 6.549445 7.090611 7.354445 8.347710 8.572827 9.016167 10.370931 11.451967 10.732912 12.742789 12.100767 13.039096 3.064847 3.772812 3.893781 4.467644 3.770221 2.622579 0.000000 6.066858 3.377037 2.183571 3.166259 4.427226 3.344148 1.094259 4.056560 2.176168 4.294991 3.204232 5.559996 6.524979 6.753545 7.458382 7.898725 8.509131 8.705513 9.966337 11.111310 10.188130 12.331542 11.506755 12.511504 2.397997 3.955678 5.048584 5.172085 4.222614 3.775964 1.767968 0.000000 4.809425 3.373657 3.376693 2.186587 2.174327 4.341236 4.245148 1.094385 5.074239 4.422730 2.913948 5.120651 6.581201 7.155959 7.503894 8.547609 8.840787 9.302502 10.739443 11.441910 11.551059 12.829222 12.926731 13.515879 4.188774 2.438961 2.694460 2.410836 5.166205 4.031207 3.928671 5.038962 0.000000 4.728877 2.841060 2.772694 2.178924 2.162488 3.235066 3.017944 1.096283 3.777101 4.277093 2.754176 5.010682 6.473938 7.182104 7.271736 8.553871 8.629119 9.198214 10.636200 11.506608 11.281056 12.876630 12.675562 13.414182 3.833557 3.063619 2.419434 3.052463 4.203934 2.712661 2.426110 3.905675 1.770652 0.000000 4.678669 2.793795 2.750205 4.253724 4.259997 2.163286 2.160867 4.724583 1.096091 3.164591 5.032520 4.021449 4.653366 5.003608 5.374523 6.002852 6.315253 6.592137 7.810185 9.030596 7.954114 10.216394 9.278600 10.326869 2.789549 4.841728 4.619232 4.936330 2.444596 3.064701 3.052401 2.450745 5.805981 4.698000 0.000000 5.196031 3.375782 3.374485 4.588602 4.468334 2.176809 2.178550 4.686924 1.093630 4.294530 5.136968 4.930953 5.772347 6.414773 6.262756 7.445946 7.315288 7.850028 9.087445 10.303311 9.226145 11.501106 10.547081 11.611033 3.893035 5.458211 4.538843 5.407871 2.667518 2.442197 2.424259 2.643023 5.761364 4.253689 1.774417 0.000000 2.948972 2.130240 2.765818 3.296501 2.692023 3.449225 4.097930 3.659268 4.130230 1.094973 4.720829 2.153040 3.075126 3.117377 4.384714 4.483026 5.440908 5.480831 6.851176 7.610192 7.626361 8.950675 8.964472 9.557021 2.520408 2.908968 3.485417 2.277125 3.617292 4.194294 4.807146 4.718004 4.238416 4.502086 4.015799 5.193437 0.000000 3.223037 2.110192 2.700852 3.924433 3.435503 2.700330 3.468040 4.390719 3.002951 1.095108 5.190694 2.154220 2.708947 2.789780 3.878731 4.022065 4.841214 4.899328 6.232495 7.256194 6.726887 8.536317 8.091246 8.903685 2.335060 3.945975 4.011553 3.539073 2.651430 3.735681 4.385331 3.975705 5.260490 4.909062 2.538440 4.006695 1.796202 0.000000 6.900133 4.574244 3.510187 2.159800 4.211876 5.523275 4.097298 2.841506 5.495097 5.589806 1.095273 6.796798 8.125539 8.360013 9.245394 9.711147 10.482899 10.691386 12.073447 12.892573 12.710444 14.228739 14.063987 14.773075 3.984388 2.432135 5.025886 4.498444 6.541033 5.455494 3.823359 4.295513 2.785499 3.128522 6.080219 6.146424 5.285564 6.022615 0.000000 6.671199 4.083258 2.905101 2.183668 4.083783 4.585458 2.820804 2.791489 4.262437 5.346638 1.094207 6.552968 7.872279 8.231323 8.877072 9.561691 10.122807 10.429899 11.809828 12.771035 12.301966 14.092340 13.668763 14.507250 3.590258 3.063991 4.743152 4.746643 5.670492 4.451721 2.308693 2.969586 3.265468 2.551631 4.967055 4.710723 5.383928 5.605304 1.763905 0.000000 6.932190 4.277506 2.819249 2.164019 4.530126 5.135437 3.228988 3.487957 4.696740 5.137497 1.094748 6.545568 7.708074 7.768641 8.883261 9.040057 10.014038 10.083940 11.401375 12.326555 11.884106 13.606601 13.207164 14.013576 2.947579 2.499570 5.452735 4.889008 6.129092 5.351872 3.314811 3.043633 3.908405 3.755250 5.054151 5.382923 4.917832 5.251473 1.770869 1.773182 0.000000 3.847787 4.161336 4.851109 5.704819 4.985514 4.930484 5.871845 6.123597 5.440142 2.650440 7.035626 2.707925 2.164874 1.085183 3.408343 2.138678 3.874531 3.389775 4.598548 5.358516 5.366155 6.628028 6.634225 7.181870 4.284614 5.297342 5.509480 4.555779 4.581991 5.872209 6.770904 6.303620 6.725951 6.874717 4.872276 6.396777 2.510646 2.458106 7.673126 7.671653 7.024293 0.000000 2.596884 4.831610 6.292012 7.194429 5.248480 4.531864 6.740346 6.729631 5.644550 4.104149 8.636943 2.696419 2.159283 3.404896 1.085711 3.875613 2.145818 3.394940 4.605036 5.370189 5.368417 6.639469 6.638110 7.189930 6.449360 7.289838 4.864374 5.243663 3.550249 4.972596 7.236882 7.572065 7.362732 7.026547 5.511634 6.098428 4.818057 4.346241 9.300490 8.849401 9.068869 4.315718 0.000000 5.630037 6.435233 7.150722 8.118038 7.312327 6.903598 7.979387 8.526347 7.306701 4.947467 9.410102 4.611751 3.366547 2.145369 3.877316 1.087445 3.407778 2.165028 2.696855 3.385791 3.388519 4.456981 4.459028 4.906469 6.518538 7.721108 7.689948 6.893429 6.303981 7.869949 8.931626 8.309522 9.140266 9.222678 6.551887 8.115366 4.950173 4.552592 10.081897 10.013880 9.313776 2.443293 4.962989 0.000000 4.866590 6.897807 8.208041 9.235613 7.502084 6.637350 8.651993 8.980528 7.474486 5.864518 10.671219 4.611041 3.366573 3.877188 2.145293 3.407931 1.087644 2.165413 2.696108 3.386919 3.386323 4.457533 4.457133 4.905810 8.117973 9.211049 7.249601 7.371828 5.611681 7.235867 9.303379 9.322525 9.626144 9.346770 7.054806 7.897772 6.441510 5.804062 11.379276 10.954251 10.949466 4.962133 2.453756 4.317219 0.000000 6.727770 8.645159 9.762720 10.579143 9.130202 8.945518 10.603391 10.560783 9.742022 7.252963 12.027890 6.244311 4.872225 4.457287 4.457224 3.386754 3.386590 2.696481 2.165224 1.087497 3.407862 2.145074 3.877080 3.394915 9.388413 10.189962 9.163722 8.607830 8.116782 9.681915 11.393677 11.161705 11.018031 11.224641 9.182643 10.428980 7.323165 7.219857 12.591596 12.589835 12.157550 5.209205 5.224117 3.534309 3.536883 0.000000 7.064235 8.038348 8.871107 10.157150 9.128057 7.810373 9.163636 10.410697 8.021614 6.848323 11.400898 6.246314 4.873894 4.458693 4.458591 3.387698 3.387581 2.697039 2.165454 3.407904 1.087493 3.877259 2.145210 3.395140 8.407557 10.091882 9.213713 9.053348 6.923003 8.709763 10.065408 9.457714 11.219828 10.807901 7.186813 8.436480 7.353285 6.237146 12.256367 11.725628 11.343136 5.223354 5.220989 3.539068 3.535970 4.317403 0.000000 9.120736 10.951804 12.002209 12.902165 11.537709 11.157151 12.758980 12.959020 11.824576 9.544609 14.316641 8.598469 7.164099 6.648195 6.647918 5.377837 5.377496 4.613124 3.400244 2.154155 3.875899 1.086024 3.400098 2.153916 11.549240 12.512223 11.571571 11.044376 10.280796 11.930693 13.599914 13.231334 13.451100 13.602376 11.161873 12.443563 9.637004 9.371796 14.919504 14.872854 14.368153 7.350731 7.364418 5.228571 5.229775 2.466104 4.963274 0.000000 9.370501 10.481698 11.292348 12.560102 11.536012 10.273846 11.595972 12.837577 10.459672 9.242301 13.796577 8.599899 7.165199 6.649072 6.648819 5.378343 5.378094 4.613380 3.400279 3.875722 2.154168 3.400120 1.086032 2.154048 10.770870 12.432822 11.611018 11.393372 9.371545 11.160064 12.513566 11.836345 13.616096 13.262215 9.595386 10.836571 9.659761 8.641081 14.639009 14.152294 13.689206 7.360646 7.362222 5.231657 5.229158 4.963102 2.466142 4.296904 0.000000 10.225811 11.732505 12.661752 13.767926 12.574796 11.721853 13.190596 13.955032 12.134226 10.374390 15.099619 9.566679 8.075144 7.512847 7.512565 6.140225 6.139933 5.322639 3.875721 3.399983 3.400186 2.153927 2.154007 1.085962 12.143883 13.493809 12.628112 12.246120 10.807730 12.566270 14.090473 13.528375 14.598033 14.496785 11.341141 12.623715 10.622076 9.961096 15.832418 15.566083 15.047685 8.224040 8.232373 5.901056 5.900379 4.289033 4.289248 2.480637 2.480799 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7970320 0.0811290 0.0795543</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="292">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="292">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="292">1.13247 0.85916 0.97263 0.87217 1.33433 1.02975 1.02950 0.39229 0.25424 0.29278 1.15951 0.83069 0.83108 0.80279 0.98898 1.00401 0.98983 0.17870 0.19522 0.15185 1.17445 0.81388 0.73948 0.59353 0.83861 0.84544 0.88597 0.07540 0.04699 0.06855 1.17426 0.81410 0.72485 0.55064 0.87942 0.86202 0.90796 0.01007 0.05903 0.08879 1.17436 0.81404 0.74048 0.62861 0.87961 0.75192 0.99322 0.05405 0.03183 0.32927 1.17434 0.81404 0.74000 0.63498 0.98937 0.88969 0.75264 0.25892 0.07741 0.03342 1.17420 0.81421 0.72421 0.63299 0.91065 0.91610 0.87655 0.09203 0.22206 0.10886 1.17421 0.81415 0.72221 0.64350 0.87615 0.91708 0.90639 0.08385 0.22775 0.13814 1.17420 0.81420 0.72339 0.63002 0.89877 0.87511 0.92874 0.12374 0.07022 0.23303 1.17429 0.81393 0.73770 0.67182 0.76955 0.97213 0.91861 0.05135 0.25713 0.15077 1.17417 0.81431 0.72445 0.70299 0.87204 0.92946 0.93736 0.14103 0.20491 0.20779 1.17453 0.81363 0.78977 0.35713 0.94921 0.79164 0.76147 0.05701 0.07903 0.14772 1.17425 0.81380 0.75332 0.40547 0.89271 0.83661 0.93107 -0.10140 0.16355 -0.22953 1.17431 0.81394 0.75081 0.55014 0.94457 0.78224 0.92260 0.08182 0.22569 0.11466 1.17434 0.81392 0.75398 0.55493 0.93382 0.76869 0.93537 0.07282 0.20260 0.16620 1.17436 0.81391 0.75270 0.55390 0.92081 0.77965 0.92990 0.05660 0.22196 0.19217 1.17437 0.81392 0.75420 0.55633 0.93055 0.77347 0.92486 0.09214 0.20371 0.15319 1.17434 0.81374 0.76401 0.41254 0.94449 0.76627 0.91066 -0.11330 0.17110 -0.13288 1.17425 0.81378 0.75348 0.41054 0.91277 0.92235 0.81619 -0.14173 -0.14091 0.18343 1.17435 0.81398 0.75296 0.53168 0.92355 0.92315 0.78662 0.05327 0.20734 0.22904 1.17435 0.81398 0.75271 0.52999 0.93346 0.91035 0.78973 0.11291 0.14292 0.23990 1.17439 0.81411 0.75742 0.51207 0.92894 0.92157 0.77254 0.04810 0.07205 0.21955 1.17439 0.81411 0.75728 0.51093 0.92089 0.93019 0.77217 -0.01075 0.14055 0.21142 1.17439 0.81412 0.75695 0.52682 0.94959 0.90299 0.77051 0.14019 -0.00104 0.20187 0.52081 0.19208 0.52039 0.23431 0.51103 0.17752 0.51649 0.20888 0.51527 0.19724 0.51506 0.20948 0.51593 0.24434 0.51327 0.20384 0.51173 0.19892 0.51643 0.25355 0.51663 0.24501 0.51155 0.20036 0.50933 0.19022 0.51271 0.18876 0.51082 0.24172 0.51431 0.26199 0.51324 0.25565 0.52329 0.23794 0.51463 0.20787 0.51612 0.21155 0.51538 0.20931 0.51850 0.22962 0.51915 0.23416 0.51881 0.23565 0.51905 0.23701 0.51870 0.23352</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">12.3434 2.6624 0.9701</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.6645</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-35.0634 -131.6900 -128.6431</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7234 1.6042 -4.9862</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">63.4021 -33.2245 -30.1776 4.7234 1.6042 -4.9862</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">107.5758 12.6525 -12.4817 -8.3266 19.2944 27.2546 22.3559 -2.3471 0.2981 -2.2418</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12159.6664 -1106.2272 -798.6072 -113.4540 -63.9508 -20.8605 -32.2498 -18.0762 12.8218 -2530.1946 -2736.1947 -322.5167 -121.6581 6.2910 34.0036</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.450328"
                                 y3="-0.71422"
                                 z3="-2.073799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.484251"
                                 y3="0.208281"
                                 z3="-0.394321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.455398"
                                 y3="0.762058"
                                 z3="0.752634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.166372"
                                 y3="-0.501677"
                                 z3="1.307097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.838701"
                                 y3="-1.299421"
                                 z3="-0.547601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.83944"
                                 y3="1.032812"
                                 z3="-1.662929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.325931"
                                 y3="1.8260"
                                 z3="0.048217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.236651"
                                 y3="-1.431759"
                                 z3="0.068924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.451603"
                                 y3="2.331014"
                                 z3="-1.122132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.030107"
                                 y3="0.416375"
                                 z3="0.009787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.51385"
                                 y3="-0.229598"
                                 z3="2.003059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.016714"
                                 y3="-0.193477"
                                 z3="-0.99803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.412702"
                                 y3="-0.124773"
                                 z3="-0.647469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.895419"
                                 y3="0.474104"
                                 z3="0.554634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.360883"
                                 y3="-0.68133"
                                 z3="-1.557205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.26947"
                                 y3="0.511202"
                                 z3="0.831561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.731443"
                                 y3="-0.644397"
                                 z3="-1.273085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.224168"
                                 y3="-0.048186"
                                 z3="-0.07156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.677004"
                                 y3="-0.01017"
                                 z3="0.229575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.143788"
                                 y3="-0.016992"
                                 z3="1.57576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.639929"
                                 y3="0.030972"
                                 z3="-0.81984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.523121"
                                 y3="0.013354"
                                 z3="1.862143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.019046"
                                 y3="0.068969"
                                 z3="-0.532468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.467296"
                                 y3="0.058666"
                                 z3="0.809426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.805017"
                                 y3="1.239589"
                                 z3="1.505854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.489152"
                                 y3="-0.977299"
                                 z3="2.0467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.735666"
                                 y3="-1.575768"
                                 z3="-1.604805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.095963"
                                 y3="-1.871554"
                                 z3="0.033848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.940937"
                                 y3="1.134174"
                                 z3="-2.284607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.588355"
                                 y3="0.448712"
                                 z3="-2.222809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.257176"
                                 y3="1.380468"
                                 z3="-0.344866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.61069"
                                 y3="2.626808"
                                 z3="0.749275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.453103"
                                 y3="-2.477753"
                                 z3="0.341741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.027306"
                                 y3="-1.103194"
                                 z3="-0.631813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.673478"
                                 y3="3.034801"
                                 z3="-0.77358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.039338"
                                 y3="2.847286"
                                 z3="-1.898245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.898518"
                                 y3="-0.037107"
                                 z3="1.008359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.858714"
                                 y3="1.50406"
                                 z3="0.10557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.934527"
                                 y3="-1.174768"
                                 z3="2.387733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.257143"
                                 y3="0.207869"
                                 z3="1.314042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.397981"
                                 y3="0.454872"
                                 z3="2.862147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.20784"
                                 y3="0.928665"
                                 z3="1.277289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.99008"
                                 y3="-1.147626"
                                 z3="-2.475623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.618684"
                                 y3="1.007318"
                                 z3="1.74235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.43443"
                                 y3="-1.109384"
                                 z3="-1.970945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.428974"
                                 y3="-0.087336"
                                 z3="2.4032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.310845"
                                 y3="0.07164"
                                 z3="-1.864042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.863839"
                                 y3="-0.007247"
                                 z3="2.902514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.744186"
                                 y3="0.113797"
                                 z3="-1.351557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.539162"
                                 y3="0.084565"
                                 z3="1.031888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26NO/c1-17-13-15-23(14-5-8-21(17)23)16-22(24)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,22,23,9,20,21,7,16,17,14,15,8,6,5,10,4,19,18,13,3,12,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.3,23.4,24.1/rA:50O1N4CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4s5;s6s7;s2;s4;s1s10;s12;s13;s13;s14;s15;s16s17;s18;s19;s19;s20;s21;s22s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.668071 9.036869 9.801868 10.406778 11.076346 11.355378 0.000000 5.126614 2.893788 2.168204 1.109890 2.693928 4.268960 3.542968 2.162611 4.581249 3.483998 2.158788 4.684291 5.658049 5.772905 6.877400 7.026462 7.954167 8.052675 9.394450 9.692136 10.575062 11.058282 11.839992 12.064854 2.382257 0.000000 2.486964 2.170556 3.397199 3.417568 1.097572 2.611291 4.102859 2.252790 4.001061 3.079687 4.748385 3.109920 4.497869 5.505642 5.174659 6.808302 6.542246 7.288596 8.751517 9.559836 9.544609 10.944759 10.932470 11.576106 4.196099 3.776161 0.000000 2.913711 2.158659 3.049693 2.790040 1.103213 3.444873 4.317971 2.185679 4.564606 2.524133 4.272676 2.864261 3.978211 4.658804 4.879708 5.924672 6.096937 6.578741 7.995128 8.585475 8.981325 9.971074 10.315025 10.766137 3.514081 2.606193 1.783786 0.000000 2.383887 2.173855 3.414219 4.530884 3.121787 1.097298 3.407182 4.170542 2.250752 2.570815 5.745403 2.668440 3.938535 4.818154 4.725550 6.103027 6.030123 6.656131 8.103312 9.032740 8.774615 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8.144189 8.542114 8.944612 10.348912 11.134131 11.096907 12.484477 12.449459 13.096709 3.961834 5.522024 4.620506 5.456843 2.736295 2.462089 2.459201 2.717428 5.791786 4.264530 1.779216 0.000000 3.187328 2.131261 2.691039 3.314203 2.789042 3.470977 4.017487 3.737743 4.082308 1.104585 4.725227 2.197186 2.844502 2.876333 4.197718 4.207616 5.197146 5.235290 6.621535 7.065156 7.757264 8.464957 9.050323 9.368416 2.347806 2.945080 3.545591 2.397653 3.647213 4.232221 4.778978 4.576439 4.363050 4.568763 3.970190 5.160700 0.000000 3.136430 2.138060 2.777053 4.050586 3.493778 2.696838 3.482604 4.475581 2.985662 1.105263 5.317548 2.192836 2.894736 2.974511 4.231614 4.307521 5.252247 5.317569 6.709984 7.315060 7.697794 8.692693 9.015609 9.463564 2.412225 4.104184 3.991700 3.595927 2.649711 3.739792 4.423192 3.968910 5.369380 4.971787 2.531687 3.991980 1.786563 0.000000 7.084759 4.642958 3.545550 2.178806 4.268005 5.555253 4.131044 2.885430 5.547483 5.678001 1.103762 6.888166 8.018523 8.208964 9.198904 9.485659 10.349582 10.512678 11.867670 12.160816 13.033008 13.520213 14.310020 14.540458 4.049774 2.476925 5.131654 4.556409 6.565876 5.421929 3.801991 4.346156 2.842265 3.153701 6.192642 6.175619 5.343999 6.176428 0.000000 6.785780 4.141645 2.910684 2.207901 4.174133 4.606906 2.819617 2.884630 4.279456 5.391332 1.103905 6.667061 7.923679 8.192182 9.127163 9.543645 10.353329 10.575601 11.985302 12.405730 13.073608 13.792531 14.395779 14.733838 3.608104 3.098901 4.909362 4.824761 5.695432 4.437314 2.264265 2.980106 3.378239 2.649101 5.019199 4.712108 5.372924 5.681861 1.780051 0.000000 7.085874 4.376668 2.884102 2.202278 4.610189 5.230341 3.308698 3.565132 4.814850 5.216873 1.104517 6.654274 7.683671 7.649750 9.001200 8.902313 10.082406 10.072014 11.393068 11.622818 12.595555 12.967260 13.845178 14.022002 3.029650 2.521844 5.582570 4.931010 6.237121 5.397367 3.340881 3.130713 3.980645 3.843530 5.224698 5.498263 4.891190 5.413359 1.780077 1.787679 0.000000 4.083918 4.116402 4.695616 5.561378 4.966798 5.003619 5.739203 6.055925 5.425331 2.622481 6.859259 2.817057 2.203723 1.096185 3.457737 2.150178 3.917588 3.445557 4.685354 5.034574 5.891638 6.408012 7.099776 7.326356 4.031369 5.127028 5.489070 4.505827 4.758585 5.956889 6.680714 6.084225 6.672721 6.830093 4.868933 6.426353 2.332763 2.444310 7.528009 7.499791 6.809782 0.000000 2.510955 5.117611 6.612244 7.254525 5.201676 5.360881 7.423222 6.732580 6.598848 4.212469 8.786941 2.668503 2.172956 3.438230 1.094723 3.914845 2.175243 3.461132 4.712251 5.911457 5.074623 7.125912 6.450146 7.362133 6.674122 7.106504 4.824345 4.849460 4.549286 5.807853 7.965809 8.259328 7.156912 7.255710 6.491412 7.255796 4.659977 4.670078 9.297977 9.176907 9.254364 4.359728 0.000000 5.838112 6.515338 7.147189 7.941889 7.229297 7.300954 8.164388 8.393791 7.742505 4.996223 9.219604 4.708260 3.443723 2.159775 3.914161 1.094357 3.440018 2.184255 2.749628 2.730040 4.079951 4.030750 5.041675 5.027855 6.432247 7.385977 7.632401 6.622995 6.865993 8.244752 9.125601 8.445800 8.902874 9.211083 7.073322 8.676677 4.694111 4.793005 9.820481 9.917384 9.102713 2.456549 5.008735 0.000000 4.901795 7.217349 8.553920 9.224352 7.413531 7.589009 9.457136 8.913620 8.645596 6.009360 10.748721 4.647379 3.442657 3.915681 2.157315 3.440563 1.094264 2.185867 2.755821 4.085871 2.736728 5.049071 4.038218 5.035754 8.367520 8.884934 7.194570 6.873581 6.765888 8.176563 10.137589 10.157407 9.284890 9.556033 8.314464 9.352287 6.202126 6.257745 11.248005 11.262150 11.067158 5.011541 2.496198 4.351371 0.000000 7.416381 8.398371 9.076227 9.666633 8.861762 9.281961 10.215918 10.033974 9.856015 6.906655 10.951062 6.421461 5.043653 4.027211 5.044880 2.737107 4.087420 2.752731 2.189091 1.095702 3.445054 2.165255 3.918041 3.434069 8.388359 8.969509 9.216338 8.088383 8.819479 10.148869 11.131043 10.530761 10.373965 10.935130 9.246048 10.805711 6.479604 6.880892 11.415424 11.740475 10.850235 4.485299 6.062435 2.216335 4.600744 0.000000 6.809922 8.918097 10.134257 10.961610 9.344893 9.202826 10.948768 10.828030 10.047915 7.584172 12.444622 6.392048 5.050786 5.050540 4.032780 4.087719 2.741397 2.753465 2.188990 3.444996 1.095585 3.918860 2.165882 3.434804 9.788730 10.603495 9.198941 8.834727 8.330532 9.912874 11.740530 11.516868 11.279515 11.465265 9.522998 10.715955 7.761278 7.571907 13.022299 12.964301 12.632512 6.053355 4.530966 4.596661 2.219726 4.360312 0.000000 9.715393 10.862712 11.547247 12.145608 11.318894 11.682686 12.652996 12.509209 12.235377 9.362136 13.409736 8.795001 7.364330 6.431662 7.115195 5.066148 5.909169 4.700424 3.453528 2.172313 3.918588 1.094935 3.439331 2.179339 10.831885 11.426452 11.624357 10.531027 11.150905 12.555062 13.587945 12.930142 12.820608 13.411718 11.567314 13.148432 8.964798 9.283850 13.857236 14.211672 13.269931 6.915172 8.045238 4.516266 6.060210 2.486824 5.013787 0.000000 9.259932 11.269561 12.396681 13.195824 11.696444 11.624196 13.255903 13.149472 12.397821 9.873278 14.651380 8.773413 7.369079 7.118215 6.435921 5.907321 5.070366 4.700552 3.452963 3.917698 2.171976 3.439325 1.094871 2.179347 11.950577 12.743358 11.606281 11.107195 10.774211 12.367814 14.094538 13.750689 13.555509 13.843883 11.799550 13.083934 9.928430 9.811817 15.202214 15.236605 14.760506 8.023176 6.962231 6.053215 4.522589 5.012911 2.487080 4.345892 0.000000 10.491581 12.108337 13.015205 13.720827 12.554748 12.703975 14.008605 13.892428 13.358380 10.623758 15.087579 9.773057 8.300809 7.668528 7.669269 6.287383 6.290778 5.429952 3.945751 3.440156 3.440541 2.181472 2.181331 1.095015 12.407154 13.110849 12.664133 11.840550 11.995562 13.529870 14.916650 14.379193 14.241673 14.709204 12.692998 14.163121 10.438416 10.535126 15.583944 15.799306 15.053413 8.377569 8.414842 6.033929 6.041591 4.336322 4.336889 2.512843 2.512698 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7348454 0.0771687 0.0749572</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= 277 278 278 278 278 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 19306 NPrTT= 97602 LenC2= 15206 LenP2D= 47027.</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= 292 RedAO= T EigKep= 6.19D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 277 277 277 277 277 MxSgAt= 50 MxSgA2= 50.</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">-981.907745069702</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.061359983948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153614914247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.237963047104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176603063156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.156366861149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.081596185955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.217200920457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.060834059308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.344318061165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127117140708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.344965668470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000647607304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.345504838905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000539170435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.345531635904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026796999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.345813626318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281990414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.345812292826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001333492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.345814363229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002070403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.345814455148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.345814547913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.345814550901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.345814551207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.345814551298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.345814551297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-982.345814551</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.788205253341e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.160775341300e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.250150178634e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=927854709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277946 IEndB=      277946 NGot=   939524096 MDV=    24246120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24246120 LenY=    24160415</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.85627489e+00 1.04747638e+00 3.81651826e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026042815 -0.034080440 -0.033598676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010253642 -0.009283985 -0.002300939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005264688 0.003329134 0.004699365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006972813 -0.001177445 0.005023568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009319288 -0.010780237 -0.003539224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001965952 0.003959418 -0.007104328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007044101 0.006669714 0.004127797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000143055 -0.003754346 -0.002036316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003350678 0.006993349 -0.005061746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009569139 0.012280078 -0.000865400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001858389 0.004928016 0.003807169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041856070 0.012858651 0.013655396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053777382 -0.001853131 0.004053526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016169823 0.014275312 0.022166759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019584320 -0.007211956 -0.023286439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007656590 0.003418933 0.016839991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004798616 -0.006117684 -0.015443582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002573711 -0.000678598 -0.000058366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008739059 0.002205414 0.000838323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003326998 -0.012608251 0.004830125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000578486 0.012712198 -0.004454548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007200971 -0.007415143 0.003497979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004254665 0.009740258 -0.002672057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013302588 0.002651081 0.000927528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003938506 0.002138731 0.002014920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002683057 -0.003375486 0.005449933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006654823 -0.001877032 0.000338568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004063804 -0.002363683 -0.000537663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003239215 -0.005835510 -0.000690667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001182971 -0.003624948 -0.001765424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005613438 -0.002312536 -0.000904381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002490536 0.003112758 0.003411859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002232128 -0.004222775 0.000638696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005438287 0.002168899 -0.003824300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005055418 0.004721151 0.000486435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000699364 0.002238276 -0.004935016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000945449 0.000155506 0.007034951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003113636 0.003282446 0.003746426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003029916 -0.003198388 0.002621157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002710642 0.002593391 -0.005085086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002115727 0.005124221 0.004811199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005422006 0.000985871 0.005007668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005846141 -0.003116656 -0.002770828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005090856 0.001310551 0.002879004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005146310 0.000428293 -0.001972448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004031634 -0.004481207 0.000894866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005242637 0.002752592 -0.001687511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003767938 -0.004580150 0.002028713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002152126 0.005705440 -0.001655134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006290764 0.001209904 0.000418156</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053777382</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009512529</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">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">-982.380303045263</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380496625973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193580710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380493102946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003523027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380785764723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292661777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380784845177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000919546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380786308447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001463270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380786520365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380786569154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380786575119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380786575549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380786575576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-982.380786576</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.772019818731e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.084048601426e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.212997373871e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=927854709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277946 IEndB=      277946 NGot=   939524096 MDV=    24246120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24246120 LenY=    24160415</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="292">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="292">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="292">-18.876012 -14.248886 -10.115860 -10.094082 -10.090226 -10.076939 -10.075833 -10.045894 -10.037703 -10.036576 -10.033067 -10.030058 -10.029752 -10.027106 -10.016025 -10.013358 -10.009494 -10.006353 -10.003878 -9.991777 -9.991147 -9.988023 -9.987161 -9.986717 -1.077886 -1.049522 -0.895977 -0.886059 -0.877542 -0.862314 -0.834134 -0.813257 -0.791145 -0.785695 -0.777926 -0.757864 -0.752768 -0.725269 -0.696124 -0.683802 -0.673872 -0.659902 -0.644391 -0.631745 -0.622175 -0.615252 -0.604598 -0.583752 -0.581171 -0.568718 -0.554572 -0.551975 -0.543172 -0.537101 -0.521630 -0.518534 -0.504836 -0.493425 -0.490308 -0.486914 -0.484844 -0.483358 -0.477626 -0.475252 -0.470168 -0.467165 -0.460999 -0.457056 -0.454847 -0.449879 -0.449148 -0.440181 -0.431556 -0.430653 -0.427766 -0.417010 -0.410700 -0.409031 -0.404562 -0.388101 -0.379607 -0.350600 -0.337678 -0.330838 -0.309034 -0.298162 -0.214951 -0.146557 -0.140137 -0.118699 -0.105195 -0.092849 -0.089893 -0.080039 -0.068692 -0.057020 -0.045506 -0.040773 -0.035537 -0.014262 -0.010902 -0.005719 -0.002934 -0.000501 0.007893 0.013018 0.016612 0.022784 0.025567 0.034123 0.037387 0.041660 0.043812 0.044748 0.050702 0.053952 0.059561 0.060368 0.063418 0.065336 0.068144 0.070626 0.074589 0.075899 0.086823 0.089964 0.096444 0.099310 0.102093 0.104762 0.112310 0.113657 0.123341 0.129293 0.135897 0.140518 0.143679 0.149942 0.154602 0.161574 0.166803 0.170236 0.173888 0.176786 0.187322 0.195112 0.196026 0.204591 0.206006 0.210288 0.218293 0.222131 0.222951 0.225902 0.234559 0.241730 0.247584 0.251825 0.254141 0.256914 0.263599 0.265861 0.269235 0.276948 0.279952 0.281301 0.288112 0.293118 0.297111 0.302171 0.303882 0.308699 0.313147 0.318629 0.320924 0.329798 0.337488 0.338000 0.342706 0.350716 0.351520 0.355991 0.361090 0.365878 0.372423 0.373447 0.384626 0.387923 0.399881 0.409769 0.412793 0.419046 0.428179 0.436590 0.448886 0.465145 0.473971 0.491486 0.498467 0.512715 0.517887 0.531176 0.538144 0.543394 0.550272 0.556031 0.562423 0.582062 0.596140 0.626934 0.648038 0.674461 0.687928 0.695860 0.706388 0.730163 0.751910 0.755668 0.769524 0.786531 0.795244 0.809196 0.815183 0.831757 0.840195 0.840631 0.848787 0.854166 0.856904 0.873996 0.880642 0.906071 0.910182 0.923001 0.937909 0.944075 0.945376 0.955315 0.965184 0.977705 0.982615 0.988600 1.010314 1.019062 1.024081 1.047264 1.058394 1.061650 1.066672 1.085456 1.095854 1.106706 1.131505 1.153683 1.161476 1.170124 1.186645 1.194543 1.234147 1.241208 1.272210 1.288624 1.307434 1.367610 1.385495 1.405671 1.504438 1.595863 22.195080 22.324586 22.334780 22.400038 22.407849 22.414995 22.454831 22.462126 22.473439 22.475904 22.497936 22.515534 22.525970 22.533814 22.538505 22.551194 22.594266 22.596833 22.621139 22.639156 22.677484 22.702642 31.359099 41.440584</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="292">29.116699 22.049389 15.955160 15.955066 15.958076 15.956924 15.957083 15.958352 15.956872 15.956564 15.956329 15.952847 15.954481 15.954046 15.953883 15.953602 15.953711 15.954028 15.956581 15.954385 15.954429 15.955731 15.955585 15.955582 2.373430 1.936582 1.508310 1.441620 1.386258 1.505549 1.487507 1.563707 1.550473 1.587602 1.516245 1.612560 1.640127 1.422545 1.568742 1.367842 1.444980 1.429050 1.342686 1.496620 1.505857 1.326416 1.261648 1.268000 1.144158 1.115838 1.076449 1.146047 1.199904 1.114850 1.370890 1.421740 1.195072 1.500927 1.359491 1.367387 1.348963 1.229674 1.326919 1.386538 1.580096 1.293916 1.321931 1.325352 1.239770 1.306647 1.196782 1.203162 1.320255 1.421185 1.346738 1.284700 1.244723 1.309375 1.127169 1.460195 1.386782 1.267814 1.159403 2.344484 1.142370 1.283531 1.766133 1.381756 1.556524 1.396224 1.868784 1.771401 1.664228 1.549843 1.631983 1.468929 1.193588 1.220762 1.146613 1.237365 1.433776 1.311163 1.255881 1.353603 1.298781 1.195071 1.267420 1.230839 1.599236 1.287842 1.394694 1.348996 1.375185 1.341508 1.369525 1.579958 1.429924 1.258873 1.368314 1.325202 1.246922 1.208367 1.201554 1.302787 1.367575 1.497448 1.344427 1.455929 1.279677 1.377621 1.478035 1.626619 1.413325 1.564780 1.143130 1.020242 1.427141 1.272849 1.508732 1.315747 1.688042 1.494607 1.606042 1.524844 1.574409 1.484554 1.729113 1.294660 1.811453 1.576935 1.678393 1.658445 1.473395 1.636386 1.501463 1.708811 1.581889 1.965716 1.494382 1.817435 1.483295 2.062104 1.722198 1.649529 1.661423 2.306038 1.664940 1.837293 1.905878 1.760475 1.885894 1.901326 1.738415 1.969590 1.827785 1.629692 1.894163 2.074219 1.814344 1.965528 1.970687 2.203160 2.164855 2.121051 1.833650 2.250670 1.755008 1.954701 1.963658 1.797378 1.747587 1.864096 1.804415 1.688280 1.937328 1.966136 2.189672 2.012178 2.204385 2.649312 2.567972 2.106951 2.276664 2.686039 2.808139 2.397248 2.072893 2.007006 2.164406 2.402739 2.431040 2.458430 2.211352 2.683431 2.445864 2.490036 2.628555 2.717942 2.737618 2.694739 2.908934 2.874454 2.839450 2.968232 2.950029 2.936499 2.907824 2.953489 2.970680 2.933315 3.024873 2.936380 2.984947 2.931396 2.808479 2.903440 3.075046 2.996280 2.757592 2.970971 2.824576 2.713383 2.721481 2.638892 2.667017 2.705437 2.594123 2.753887 2.969394 2.664959 2.573668 2.772293 2.643996 2.698432 2.986713 2.694545 2.910235 2.800707 2.697561 2.789664 2.873227 2.843128 2.880819 3.035714 3.049111 2.882788 4.318297 5.157671 57.410840 57.411869 57.409633 57.413527 57.411957 57.406033 57.403227 57.407403 57.406596 57.405173 57.405985 57.396080 57.389932 57.399851 57.377655 57.371258 57.394094 57.396813 57.399344 57.401438 57.383200 57.377769 80.067916 105.843406</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.772019818731D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10099.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T17:38:15.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O N 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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="292">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="292">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="292">1.13253 0.85914 0.97228 0.88672 1.30599 1.00646 1.05498 0.41367 0.33835 0.25660 1.15956 0.83067 0.83108 0.81940 0.97690 0.99342 0.98631 0.18017 0.19246 0.17301 1.17452 0.81387 0.73962 0.60716 0.83516 0.89378 0.80748 0.08241 0.06482 0.05196 1.17433 0.81412 0.72352 0.57316 0.89103 0.83881 0.88761 0.05498 0.05562 0.05013 1.17440 0.81406 0.74055 0.64947 0.91849 0.69959 0.98804 0.09340 0.02668 0.28017 1.17440 0.81406 0.74089 0.65099 0.96644 0.85436 0.78801 0.23008 0.08876 0.05790 1.17425 0.81423 0.72359 0.64596 0.90160 0.89179 0.88351 0.10512 0.18424 0.13631 1.17426 0.81419 0.72145 0.66021 0.87198 0.92729 0.87577 0.08758 0.25458 0.10138 1.17426 0.81423 0.72235 0.64636 0.90027 0.88568 0.88910 0.17524 0.08779 0.16102 1.17433 0.81396 0.73188 0.69757 0.74015 0.96102 0.93382 0.03496 0.23778 0.18305 1.17421 0.81433 0.72294 0.71557 0.86371 0.93653 0.91836 0.14061 0.22084 0.19878 1.17459 0.81371 0.78507 0.36916 0.93147 0.72488 0.81512 0.03749 0.15196 0.08880 1.17431 0.81385 0.74648 0.48237 0.88893 0.83688 0.89786 -0.09378 0.12248 -0.17312 1.17438 0.81393 0.75000 0.58831 0.93847 0.78917 0.88298 0.08198 0.21840 0.11055 1.17440 0.81394 0.75474 0.58061 0.92582 0.77174 0.90340 0.06517 0.19452 0.17535 1.17436 0.81394 0.74878 0.58258 0.91589 0.80208 0.90000 0.06857 0.20287 0.18776 1.17437 0.81396 0.75027 0.58649 0.93456 0.79638 0.88573 0.10881 0.19949 0.13110 1.17444 0.81379 0.76290 0.46683 0.92442 0.76614 0.88114 -0.11033 0.08429 -0.12788 1.17434 0.81386 0.75272 0.45045 0.89683 0.78498 0.92505 -0.13332 0.23320 -0.23862 1.17439 0.81400 0.75267 0.56179 0.93509 0.75406 0.92048 0.10290 0.24037 0.11955 1.17439 0.81400 0.75281 0.56375 0.92154 0.75221 0.93525 0.05087 0.23693 0.17349 1.17441 0.81411 0.75586 0.53623 0.91414 0.74549 0.94492 -0.01327 0.23563 0.12523 1.17442 0.81411 0.75610 0.53678 0.92694 0.74474 0.93259 0.05755 0.23484 0.05328 1.17444 0.81413 0.75977 0.54157 0.94868 0.73168 0.91266 0.13823 0.22803 -0.02562 0.51877 0.20761 0.51562 0.25235 0.50802 0.17547 0.51375 0.22753 0.50972 0.17823 0.51326 0.22450 0.51233 0.25322 0.51031 0.21659 0.50841 0.21177 0.51138 0.26098 0.51230 0.25442 0.50818 0.21386 0.50832 0.20555 0.50744 0.20344 0.50745 0.24806 0.51052 0.26733 0.50875 0.25934 0.51958 0.25154 0.50923 0.21007 0.51441 0.23263 0.51381 0.22895 0.51680 0.24749 0.51620 0.24421 0.51422 0.24442 0.51406 0.24310 0.51368 0.23856</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.226715 -0.142982 -0.070774 -0.063325 -0.384866 -0.365885 -0.460617 -0.488683 -0.456287 -0.508519 -0.705881 0.107753 0.303740 -0.348167 -0.359685 -0.396831 -0.381160 0.364273 0.340502 -0.375291 -0.375229 -0.232750 -0.231330 -0.223585 0.273622 0.232034 0.316517 0.258719 0.312047 0.262238 0.234443 0.273098 0.279819 0.227644 0.233277 0.277968 0.286135 0.289125 0.244498 0.222149 0.231908 0.228872 0.280707 0.252963 0.257237 0.235709 0.239594 0.241362 0.242845 0.247766</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.10789978e+00 8.52678911e-01 7.06132295e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">10.4412 2.1673 1.7948</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.8138</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.0665 -134.3746 -126.8917</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9016 1.0718 -0.8277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">74.3777 -40.9303 -33.4474 6.9016 1.0718 -0.8277</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">23.1883 -29.9173 34.2921 57.3101 9.8845 29.2132 -32.9986 -5.4419 2.0283 -20.3782</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12081.7250 -800.8482 -1267.4493 -157.1423 59.3429 -180.7036 -12.6308 106.9757 -4.9982 -2913.0944 -2594.0957 -350.0600 -49.2334 56.4118 -34.1597</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-982.3807866</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.307E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.292E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">55.2980295,-30.4307005,-24.867329,5.1311798,0.7968745,-0.6153376</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H26N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.6493366 0.6853093 0.8168727</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.45032802"
                        y3="-0.71421983"
                        z3="-2.07379914">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000020925 -0.000042921 -0.000067361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000038446 0.000076185 0.000020600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000057694 -0.000050048 -0.000043992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000046132 0.000022203 0.000015719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000043996 -0.000048383 -0.000041521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000035055 -0.000047813 0.000020180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026712 0.000031727 0.000009652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019788 -0.000001444 0.000010371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017339 -0.000025016 0.000015368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000043104 -0.000008828 -0.000028342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005342 0.000010184 0.000007076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000091206 0.000054971 0.000112624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000127399 -0.000032587 -0.000037500</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
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                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2414999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26NO/c1-17-13-15-23(14-5-8-21(17)23)16-22(24)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000155732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H26NO)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
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                        y3="-0.71422"
                        z3="-2.0738"/>
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                        x3="3.48425"
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                        z3="-0.39432"/>
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                        id="a3"
                        x3="4.4554"
                        y3="0.76206"
                        z3="0.75263"/>
                  <atom elementType="C"
                        id="a4"
                        x3="5.16637"
                        y3="-0.50168"
                        z3="1.3071"/>
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                        id="a5"
                        x3="3.8387"
                        y3="-1.29942"
                        z3="-0.5476"/>
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                        id="a6"
                        x3="3.83944"
                        y3="1.03281"
                        z3="-1.66293"/>
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                        x3="5.32593"
                        y3="1.8260"
                        z3="0.04822"/>
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                        x3="5.23665"
                        y3="-1.43176"
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                        x3="4.4516"
                        y3="2.33101"
                        z3="-1.12213"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.03011"
                        y3="0.41638"
                        z3="0.00979"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.51385"
                        y3="-0.2296"
                        z3="2.00306"/>
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                        id="a12"
                        x3="1.01671"
                        y3="-0.19348"
                        z3="-0.99803"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.4127"
                        y3="-0.12477"
                        z3="-0.64747"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.89542"
                        y3="0.4741"
                        z3="0.55463"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.36088"
                        y3="-0.68133"
                        z3="-1.55721"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.26947"
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                  <atom elementType="C"
                        id="a17"
                        x3="-2.73144"
                        y3="-0.6444"
                        z3="-1.27309"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.22417"
                        y3="-0.04819"
                        z3="-0.07156"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.6770"
                        y3="-0.01017"
                        z3="0.22958"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.14379"
                        y3="-0.01699"
                        z3="1.57576"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.63993"
                        y3="0.03097"
                        z3="-0.81984"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.52312"
                        y3="0.01335"
                        z3="1.86214"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.01905"
                        y3="0.06897"
                        z3="-0.53247"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.4673"
                        y3="0.05867"
                        z3="0.80943"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.80502"
                        y3="1.23959"
                        z3="1.50585"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.48915"
                        y3="-0.9773"
                        z3="2.0467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.73567"
                        y3="-1.57577"
                        z3="-1.60481"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.09596"
                        y3="-1.87155"
                        z3="0.03385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.94094"
                        y3="1.13417"
                        z3="-2.28461"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.58835"
                        y3="0.44871"
                        z3="-2.22281"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.25718"
                        y3="1.38047"
                        z3="-0.34487"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.61069"
                        y3="2.62681"
                        z3="0.74928"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.4531"
                        y3="-2.47775"
                        z3="0.34174"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.02731"
                        y3="-1.10319"
                        z3="-0.63181"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.67348"
                        y3="3.0348"
                        z3="-0.77358"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.03934"
                        y3="2.84729"
                        z3="-1.89825"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.89852"
                        y3="-0.03711"
                        z3="1.00836"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.85871"
                        y3="1.50406"
                        z3="0.10557"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.93453"
                        y3="-1.17477"
                        z3="2.38773"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.25714"
                        y3="0.20787"
                        z3="1.31404"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.39798"
                        y3="0.45487"
                        z3="2.86215"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.20784"
                        y3="0.92867"
                        z3="1.27729"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.99008"
                        y3="-1.14763"
                        z3="-2.47562"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.61868"
                        y3="1.00732"
                        z3="1.74235"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.43443"
                        y3="-1.10938"
                        z3="-1.97095"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.42897"
                        y3="-0.08734"
                        z3="2.4032"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.31085"
                        y3="0.07164"
                        z3="-1.86404"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.86384"
                        y3="-0.00725"
                        z3="2.90251"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.74419"
                        y3="0.1138"
                        z3="-1.35156"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.53916"
                        y3="0.08457"
                        z3="1.03189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 26 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2414999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H26NO/c1-17-13-15-23(14-5-8-21(17)23)16-22(24)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,22,23,9,20,21,7,16,17,14,15,8,6,5,10,4,19,18,13,3,12,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.3,23.4,24.1/rA:50O1N4CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4s5;s6s7;s2;s4;s1s10;s12;s13;s13;s14;s15;s16s17;s18;s19;s19;s20;s21;s22s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23234.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=000155732-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">000155732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000352 0.000065 0.104738 0.024463</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">-7.726421e-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">1911.4684538108</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.450328"
                                 y3="-0.71422"
                                 z3="-2.073799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.484251"
                                 y3="0.208281"
                                 z3="-0.394321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.455398"
                                 y3="0.762058"
                                 z3="0.752634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="5.166372"
                                 y3="-0.501677"
                                 z3="1.307097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.838701"
                                 y3="-1.299421"
                                 z3="-0.547601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.83944"
                                 y3="1.032812"
                                 z3="-1.662929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.325931"
                                 y3="1.8260"
                                 z3="0.048217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.236651"
                                 y3="-1.431759"
                                 z3="0.068924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.451603"
                                 y3="2.331014"
                                 z3="-1.122132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.030107"
                                 y3="0.416375"
                                 z3="0.009787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.51385"
                                 y3="-0.229598"
                                 z3="2.003059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.016714"
                                 y3="-0.193477"
                                 z3="-0.99803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.412702"
                                 y3="-0.124773"
                                 z3="-0.647469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.895419"
                                 y3="0.474104"
                                 z3="0.554634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.360883"
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.26947"
                                 y3="0.511202"
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.731443"
                                 y3="-0.644397"
                                 z3="-1.273085">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.224168"
                                 y3="-0.048186"
                                 z3="-0.07156">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.677004"
                                 y3="-0.01017"
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.143788"
                                 y3="-0.016992"
                                 z3="1.57576">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.639929"
                                 y3="0.030972"
                                 z3="-0.81984">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.523121"
                                 y3="0.013354"
                                 z3="1.862143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.019046"
                                 y3="0.068969"
                                 z3="-0.532468">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.467296"
                                 y3="0.058666"
                                 z3="0.809426">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.805017"
                                 y3="1.239589"
                                 z3="1.505854">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.489152"
                                 y3="-0.977299"
                                 z3="2.0467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.735666"
                                 y3="-1.575768"
                                 z3="-1.604805">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="3.095963"
                                 y3="-1.871554"
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                           <atom elementType="H"
                                 id="a29"
                                 x3="2.940937"
                                 y3="1.134174"
                                 z3="-2.284607">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="4.588355"
                                 y3="0.448712"
                                 z3="-2.222809">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="6.257176"
                                 y3="1.380468"
                                 z3="-0.344866">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="5.61069"
                                 y3="2.626808"
                                 z3="0.749275">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.453103"
                                 y3="-2.477753"
                                 z3="0.341741">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a34"
                                 x3="6.027306"
                                 y3="-1.103194"
                                 z3="-0.631813">
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                           <atom elementType="H"
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                                 y3="2.847286"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
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                           <atom elementType="H"
                                 id="a38"
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                                 y3="1.50406"
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                                 y3="-1.174768"
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                                 id="a40"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
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                                 id="a42"
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                           </atom>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
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                                 z3="-1.864042">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.863839"
                                 y3="-0.007247"
                                 z3="2.902514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.744186"
                                 y3="0.113797"
                                 z3="-1.351557">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.539162"
                                 y3="0.084565"
                                 z3="1.031888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26NO/c1-17-13-15-23(14-5-8-21(17)23)16-22(24)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,22,23,9,20,21,7,16,17,14,15,8,6,5,10,4,19,18,13,3,12,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.3,23.4,24.1/rA:50O1N4CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4s5;s6s7;s2;s4;s1s10;s12;s13;s13;s14;s15;s16s17;s18;s19;s19;s20;s21;s22s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.668072 9.036869 9.801868 10.406778 11.076346 11.355379 0.000000 5.126614 2.893788 2.168204 1.109890 2.693928 4.268960 3.542967 2.162611 4.581249 3.483998 2.158787 4.684291 5.658049 5.772905 6.877401 7.026462 7.954168 8.052675 9.394450 9.692136 10.575062 11.058282 11.839992 12.064855 2.382257 0.000000 2.486964 2.170556 3.397199 3.417567 1.097572 2.611290 4.102859 2.252790 4.001060 3.079687 4.748385 3.109920 4.497870 5.505643 5.174659 6.808302 6.542246 7.288596 8.751518 9.559837 9.544609 10.944759 10.932470 11.576107 4.196099 3.776161 0.000000 2.913711 2.158659 3.049693 2.790039 1.103213 3.444873 4.317971 2.185680 4.564606 2.524133 4.272676 2.864261 3.978212 4.658805 4.879709 5.924672 6.096938 6.578741 7.995128 8.585475 8.981325 9.971074 10.315025 10.766137 3.514082 2.606193 1.783786 0.000000 2.383887 2.173856 3.414220 4.530884 3.121787 1.097299 3.407182 4.170542 2.250752 2.570815 5.745403 2.668440 3.938536 4.818154 4.725550 6.103027 6.030123 6.656130 8.103312 9.032740 8.774614 10.393275 10.168870 10.911511 3.889131 5.061177 2.904739 3.799167 0.000000 3.349900 2.149470 2.994850 3.701024 2.534615 1.102503 2.756538 3.034551 2.184777 3.395609 4.693143 3.830027 5.274576 6.147082 6.092081 7.507519 7.461656 8.118516 9.595397 10.457563 10.332503 11.846572 11.735980 12.437255 3.891276 4.502450 2.282001 3.564179 1.785403 0.000000 5.521115 3.010910 2.198486 2.731539 3.615512 2.775536 1.104640 3.020151 2.183523 4.350100 2.858487 5.510569 6.844311 7.265687 7.984710 8.651202 9.260504 9.592269 11.037217 11.645758 11.982815 13.041314 13.342162 13.836209 3.075402 3.795334 4.084702 4.551081 3.849766 2.679515 0.000000 6.036624 3.417430 2.193628 3.208738 4.498567 3.390705 1.101755 4.132160 2.221068 4.272403 3.247573 5.666718 6.767817 6.855762 8.053972 8.159625 9.185962 9.267366 10.632986 11.105474 11.652335 12.461861 12.949735 13.327891 2.399426 3.991334 5.169048 5.202975 4.308129 3.823945 1.780015 0.000000 4.996708 3.410710 3.414766 2.217883 2.187622 4.352778 4.315625 1.102445 5.125443 4.494783 2.989877 5.166667 6.397087 7.004464 7.298187 8.295294 8.541408 9.020457 10.426918 10.948618 11.432337 12.326686 12.759488 13.175313 4.229655 2.467276 2.748128 2.453240 5.123934 3.986089 4.000479 5.123228 0.000000 4.814494 2.871149 2.804773 2.205085 2.198997 3.226837 3.087806 1.106401 3.810123 4.324158 2.818234 5.105657 6.513928 7.198586 7.457859 8.578125 8.794169 9.328274 10.794394 11.438818 11.723739 12.844443 13.099280 13.620990 3.872573 3.091310 2.534098 3.102620 4.154903 2.647690 2.510728 3.999236 1.779587 0.000000 4.548420 2.858122 2.847119 4.366306 4.343253 2.196917 2.206162 4.806608 1.105569 3.189120 5.141375 4.186950 5.166786 5.403345 6.306226 6.653094 7.403311 7.587830 8.944759 9.621695 9.785943 10.956587 11.098845 11.639593 2.904463 4.971544 4.685312 5.005775 2.536179 3.102438 3.097759 2.497666 5.899090 4.762731 0.000000 5.059262 3.412394 3.422911 4.637446 4.523378 2.188023 2.216726 4.713694 1.101962 4.313396 5.182815 5.122317 6.334218 6.846163 7.316438 8.144188 8.542114 8.944611 10.348912 11.134130 11.096906 12.484476 12.449458 13.096709 3.961834 5.522024 4.620506 5.456843 2.736296 2.462089 2.459201 2.717428 5.791785 4.264531 1.779215 0.000000 3.187327 2.131262 2.691040 3.314203 2.789043 3.470977 4.017487 3.737743 4.082307 1.104585 4.725227 2.197186 2.844502 2.876332 4.197718 4.207615 5.197146 5.235290 6.621535 7.065156 7.757263 8.464957 9.050323 9.368416 2.347806 2.945080 3.545591 2.397653 3.647213 4.232220 4.778979 4.576438 4.363050 4.568763 3.970190 5.160700 0.000000 3.136430 2.138061 2.777054 4.050586 3.493778 2.696839 3.482604 4.475582 2.985662 1.105264 5.317549 2.192836 2.894736 2.974511 4.231614 4.307521 5.252247 5.317568 6.709984 7.315059 7.697793 8.692693 9.015609 9.463564 2.412226 4.104185 3.991700 3.595928 2.649711 3.739793 4.423193 3.968910 5.369380 4.971787 2.531687 3.991979 1.786563 0.000000 7.084759 4.642957 3.545550 2.178806 4.268005 5.555253 4.131044 2.885429 5.547483 5.678001 1.103762 6.888166 8.018523 8.208964 9.198904 9.485659 10.349582 10.512678 11.867670 12.160816 13.033007 13.520213 14.310019 14.540458 4.049773 2.476925 5.131654 4.556409 6.565877 5.421928 3.801991 4.346156 2.842265 3.153701 6.192642 6.175619 5.344000 6.176428 0.000000 6.785780 4.141644 2.910684 2.207901 4.174133 4.606906 2.819617 2.884629 4.279456 5.391332 1.103905 6.667062 7.923680 8.192182 9.127163 9.543645 10.353330 10.575601 11.985302 12.405730 13.073607 13.792532 14.395779 14.733839 3.608104 3.098901 4.909361 4.824761 5.695432 4.437313 2.264265 2.980107 3.378238 2.649101 5.019200 4.712109 5.372924 5.681862 1.780050 0.000000 7.085874 4.376667 2.884101 2.202278 4.610189 5.230340 3.308698 3.565131 4.814849 5.216873 1.104517 6.654274 7.683671 7.649750 9.001200 8.902312 10.082406 10.072013 11.393068 11.622817 12.595555 12.967260 13.845178 14.022002 3.029649 2.521844 5.582569 4.931010 6.237121 5.397366 3.340881 3.130713 3.980644 3.843530 5.224697 5.498262 4.891190 5.413359 1.780078 1.787680 0.000000 4.083918 4.116402 4.695616 5.561378 4.966798 5.003619 5.739203 6.055925 5.425331 2.622481 6.859259 2.817057 2.203723 1.096185 3.457737 2.150178 3.917589 3.445557 4.685354 5.034574 5.891638 6.408012 7.099776 7.326356 4.031369 5.127029 5.489070 4.505828 4.758585 5.956889 6.680714 6.084224 6.672721 6.830093 4.868932 6.426352 2.332763 2.444310 7.528009 7.499791 6.809782 0.000000 2.510955 5.117611 6.612244 7.254524 5.201676 5.360881 7.423221 6.732580 6.598847 4.212469 8.786941 2.668502 2.172957 3.438230 1.094723 3.914845 2.175243 3.461132 4.712251 5.911457 5.074624 7.125913 6.450146 7.362134 6.674122 7.106504 4.824345 4.849460 4.549285 5.807852 7.965808 8.259327 7.156912 7.255709 6.491411 7.255796 4.659977 4.670077 9.297976 9.176907 9.254363 4.359728 0.000000 5.838111 6.515339 7.147190 7.941889 7.229297 7.300955 8.164388 8.393792 7.742505 4.996223 9.219605 4.708260 3.443722 2.159775 3.914161 1.094357 3.440018 2.184255 2.749627 2.730039 4.079950 4.030750 5.041674 5.027855 6.432248 7.385978 7.632401 6.622996 6.865993 8.244752 9.125601 8.445800 8.902874 9.211083 7.073323 8.676677 4.694111 4.793005 9.820482 9.917385 9.102713 2.456550 5.008735 0.000000 4.901795 7.217349 8.553921 9.224352 7.413532 7.589009 9.457136 8.913621 8.645596 6.009360 10.748721 4.647379 3.442657 3.915681 2.157315 3.440563 1.094263 2.185867 2.755821 4.085871 2.736728 5.049071 4.038218 5.035753 8.367520 8.884935 7.194571 6.873582 6.765888 8.176563 10.137590 10.157407 9.284891 9.556033 8.314464 9.352287 6.202126 6.257745 11.248005 11.262150 11.067158 5.011542 2.496199 4.351371 0.000000 7.416380 8.398371 9.076227 9.666633 8.861762 9.281961 10.215918 10.033974 9.856015 6.906655 10.951062 6.421460 5.043652 4.027210 5.044880 2.737107 4.087420 2.752731 2.189091 1.095703 3.445054 2.165256 3.918042 3.434069 8.388359 8.969509 9.216338 8.088383 8.819479 10.148868 11.131043 10.530760 10.373965 10.935130 9.246048 10.805710 6.479603 6.880891 11.415424 11.740475 10.850234 4.485299 6.062435 2.216335 4.600744 0.000000 6.809922 8.918098 10.134257 10.961610 9.344893 9.202826 10.948768 10.828030 10.047915 7.584171 12.444622 6.392047 5.050785 5.050540 4.032780 4.087720 2.741396 2.753465 2.188991 3.444997 1.095586 3.918860 2.165883 3.434804 9.788730 10.603496 9.198941 8.834728 8.330532 9.912873 11.740530 11.516867 11.279515 11.465265 9.522998 10.715954 7.761277 7.571907 13.022299 12.964301 12.632511 6.053355 4.530966 4.596660 2.219725 4.360312 0.000000 9.715394 10.862713 11.547248 12.145608 11.318894 11.682687 12.652996 12.509210 12.235378 9.362137 13.409736 8.795001 7.364330 6.431662 7.115195 5.066149 5.909169 4.700425 3.453528 2.172314 3.918588 1.094936 3.439331 2.179340 10.831886 11.426453 11.624358 10.531028 11.150906 12.555062 13.587946 12.930141 12.820609 13.411718 11.567315 13.148432 8.964799 9.283850 13.857237 14.211673 13.269930 6.915172 8.045239 4.516267 6.060211 2.486825 5.013788 0.000000 9.259932 11.269562 12.396681 13.195823 11.696444 11.624196 13.255903 13.149473 12.397821 9.873278 14.651381 8.773413 7.369078 7.118216 6.435921 5.907322 5.070366 4.700552 3.452963 3.917698 2.171976 3.439325 1.094872 2.179347 11.950577 12.743359 11.606281 11.107196 10.774210 12.367814 14.094539 13.750688 13.555509 13.843883 11.799550 13.083933 9.928430 9.811816 15.202214 15.236605 14.760505 8.023176 6.962231 6.053215 4.522589 5.012912 2.487080 4.345893 0.000000 10.491580 12.108338 13.015205 13.720827 12.554748 12.703976 14.008605 13.892428 13.358380 10.623758 15.087579 9.773057 8.300808 7.668528 7.669269 6.287383 6.290778 5.429952 3.945750 3.440156 3.440541 2.181471 2.181331 1.095015 12.407154 13.110849 12.664133 11.840550 11.995561 13.529869 14.916650 14.379193 14.241673 14.709203 12.692997 14.163120 10.438416 10.535125 15.583943 15.799306 15.053412 8.377568 8.414842 6.033928 6.041590 4.336322 4.336889 2.512843 2.512698 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H26NO(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.221049"
                                 y3="-2.02565"
                                 z3="-0.754804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.248916"
                                 y3="-0.278061"
                                 z3="0.046561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.214154"
                                 y3="0.9056"
                                 z3="0.52881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.882438"
                                 y3="1.420865"
                                 z3="-0.774201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.566741"
                                 y3="-0.485367"
                                 z3="-1.462846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.647215"
                                 y3="-1.50697"
                                 z3="0.910573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.124016"
                                 y3="0.258237"
                                 z3="1.596085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.949937"
                                 y3="0.148011"
                                 z3="-1.656443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.283412"
                                 y3="-0.905149"
                                 z3="2.169779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.793899"
                                 y3="0.110352"
                                 z3="0.277212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.224304"
                                 y3="2.148859"
                                 z3="-0.565617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.78258"
                                 y3="-0.937213"
                                 z3="-0.265393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.650412"
                                 y3="-0.607436"
                                 z3="-0.172528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.138116"
                                 y3="0.609527"
                                 z3="0.391269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.596862"
                                 y3="-1.553834"
                                 z3="-0.667488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.515318"
                                 y3="0.865381"
                                 z3="0.453985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.970704"
                                 y3="-1.290744"
                                 z3="-0.605312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.468469"
                                 y3="-0.074627"
                                 z3="-0.043889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.924813"
                                 y3="0.204171"
                                 z3="0.020888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.414786"
                                 y3="1.541271"
                                 z3="-0.026418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.868088"
                                 y3="-0.858265"
                                 z3="0.128836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.797606"
                                 y3="1.806218"
                                 z3="0.029323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.250511"
                                 y3="-0.592022"
                                 z3="0.192174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.721975"
                                 y3="0.740953"
                                 z3="0.141067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.56347"
                                 y3="1.666551"
                                 z3="0.993498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.180445"
                                 y3="2.129897"
                                 z3="-1.260343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.474839"
                                 y3="-1.55425"
                                 z3="-1.694592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.799489"
                                 y3="0.060759"
                                 z3="-2.037432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.762509"
                                 y3="-2.138624"
                                 z3="1.06015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.390284"
                                 y3="-2.077396"
                                 z3="0.329217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.05004"
                                 y3="-0.137081"
                                 z3="1.141737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.417302"
                                 y3="0.995093"
                                 z3="2.360866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.134449"
                                 y3="0.38252"
                                 z3="-2.717737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.760826"
                                 y3="-0.526195"
                                 z3="-1.321737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.517899"
                                 y3="-0.541573"
                                 z3="2.879769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.897648"
                                 y3="-1.650494"
                                 z3="2.70034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.633375"
                                 y3="1.087847"
                                 z3="-0.211504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.649143"
                                 y3="0.246491"
                                 z3="1.364466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.613625"
                                 y3="2.502442"
                                 z3="-1.536028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.990476"
                                 y3="1.489922"
                                 z3="-0.121332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.111412"
                                 y3="3.032477"
                                 z3="0.087401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.451557"
                                 y3="1.360736"
                                 z3="0.798631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.222477"
                                 y3="-2.483921"
                                 z3="-1.107026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.867219"
                                 y3="1.789381"
                                 z3="0.923035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.673361"
                                 y3="-2.017845"
                                 z3="-1.023653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.716426"
                                 y3="2.37675"
                                 z3="-0.148212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.520083"
                                 y3="-1.894549"
                                 z3="0.201744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.156652"
                                 y3="2.839283"
                                 z3="-0.02308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.959997"
                                 y3="-1.420339"
                                 z3="0.288428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.796489"
                                 y3="0.94685"
                                 z3="0.186701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 26 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2414999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H26NO/c1-17-13-15-23(14-5-8-21(17)23)16-22(24)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,17,21H,5,8,13-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,24,22,23,9,20,21,7,16,17,14,15,8,6,5,10,4,19,18,13,3,12,2,1/E:(3,4)(6,7)(9,10)(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,20.3,22.3,23.4,24.1/rA:50O1N4CCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s3;s4s5;s6s7;s2;s4;s1s10;s12;s13;s13;s14;s15;s16s17;s18;s19;s19;s20;s21;s22s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7348454 0.0771687 0.0749572</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= 19306 NPrTT= 97602 LenC2= 15206 LenP2D= 47027.</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= 292 RedAO= T EigKep= 6.19D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 277 277 277 277 277 MxSgAt= 50 MxSgA2= 50.</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">-981.977990467103</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.116411183238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138420716136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.261792101078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145380917840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.389692042794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.872100058284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-981.971717954870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.582025912076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.358740833722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.387022878852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.375603598745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016862765022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380148402877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004544804132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380600254688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000451851811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380612254794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380616414357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004159563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380713692577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097278220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380714051414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380713910623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000140791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380714246375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380714269654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380714271159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380714271311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-982.380714271327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-982.380714271</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.772022421446e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.084048855662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.212997445435e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=927855197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      278434 IEndB=      278434 NGot=   939524096 MDV=    24245632</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24245632 LenY=    24159927</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 939523300 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=927591514.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 1.45D+03 3.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.86D+02 2.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 8.50D-01 8.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.48D-04 9.75D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.66D-08 1.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 5.47D-12 1.55D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.03D-15 2.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 692 with 153 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 275.46 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">455.386 23.549 218.025 7.734 10.887 152.963</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">791.729 95.419 468.260 31.478 51.383 257.304</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">PT5667S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T18:05:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.87600 -14.24889 -10.11585 -10.09408 -10.09023 -10.07695 -10.07584 -10.04589 -10.03770 -10.03658 -10.03307 -10.03005 -10.02975 -10.02710 -10.01602 -10.01336 -10.00949 -10.00635 -10.00388 -9.99177 -9.99114 -9.98802 -9.98716 -9.98671 -1.07788 -1.04953 -0.89598 -0.88606 -0.87754 -0.86231 -0.83414 -0.81326 -0.79115 -0.78569 -0.77793 -0.75786 -0.75277 -0.72527 -0.69613 -0.68380 -0.67387 -0.65990 -0.64439 -0.63175 -0.62217 -0.61525 -0.60460 -0.58376 -0.58117 -0.56872 -0.55457 -0.55197 -0.54317 -0.53710 -0.52163 -0.51853 -0.50484 -0.49342 -0.49031 -0.48692 -0.48484 -0.48336 -0.47762 -0.47525 -0.47017 -0.46717 -0.46100 -0.45706 -0.45485 -0.44988 -0.44915 -0.44018 -0.43156 -0.43065 -0.42777 -0.41701 -0.41070 -0.40903 -0.40456 -0.38810 -0.37960 -0.35060 -0.33768 -0.33084 -0.30903 -0.29816</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="206">-0.21495 -0.14656 -0.14014 -0.11870 -0.10520 -0.09286 -0.08989 -0.08005 -0.06870 -0.05703 -0.04551 -0.04077 -0.03553 -0.01426 -0.01090 -0.00572 -0.00293 -0.00051 0.00789 0.01302 0.01662 0.02278 0.02557 0.03412 0.03739 0.04166 0.04381 0.04475 0.05070 0.05395 0.05956 0.06037 0.06342 0.06533 0.06815 0.07063 0.07459 0.07590 0.08683 0.08996 0.09644 0.09931 0.10210 0.10476 0.11231 0.11366 0.12334 0.12929 0.13590 0.14053 0.14368 0.14995 0.15461 0.16158 0.16681 0.17023 0.17389 0.17679 0.18733 0.19512 0.19604 0.20461 0.20601 0.21029 0.21829 0.22214 0.22296 0.22591 0.23455 0.24173 0.24759 0.25182 0.25414 0.25692 0.26361 0.26587 0.26923 0.27695 0.27995 0.28131 0.28812 0.29313 0.29711 0.30217 0.30391 0.30871 0.31317 0.31863 0.32093 0.32980 0.33749 0.33802 0.34272 0.35070 0.35151 0.35600 0.36110 0.36590 0.37242 0.37345 0.38464 0.38793 0.39989 0.40977 0.41279 0.41905 0.42817 0.43660 0.44889 0.46516 0.47397 0.49148 0.49845 0.51272 0.51791 0.53116 0.53815 0.54340 0.55028 0.55604 0.56243 0.58205 0.59616 0.62695 0.64804 0.67445 0.68793 0.69587 0.70639 0.73015 0.75191 0.75567 0.76952 0.78650 0.79524 0.80920 0.81518 0.83176 0.84020 0.84064 0.84878 0.85418 0.85691 0.87400 0.88065 0.90607 0.91018 0.92301 0.93791 0.94408 0.94538 0.95532 0.96519 0.97770 0.98261 0.98860 1.01032 1.01906 1.02408 1.04727 1.05842 1.06165 1.06665 1.08546 1.09586 1.10670 1.13150 1.15369 1.16148 1.17013 1.18665 1.19455 1.23416 1.24122 1.27221 1.28863 1.30744 1.36761 1.38550 1.40567 1.50443 1.59587 22.19508 22.32459 22.33478 22.40004 22.40785 22.41499 22.45483 22.46213 22.47344 22.47591 22.49793 22.51554 22.52597 22.53382 22.53851 22.55120 22.59427 22.59684 22.62114 22.63915 22.67749 22.70265 31.35909 41.44059</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.226778 -0.143005 -0.070852 -0.063164 -0.384867 -0.365863 -0.460455 -0.488746 -0.456316 -0.508586 -0.705947 0.107938 0.303785 -0.348202 -0.359731 -0.396794 -0.381177 0.364257 0.340550 -0.375299 -0.375240 -0.232749 -0.231336 -0.223588 0.273620 0.231982 0.316496 0.258711 0.312032 0.262244 0.234402 0.273076 0.279819 0.227661 0.233260 0.277965 0.286127 0.289126 0.244506 0.222172 0.231919 0.228874 0.280733 0.252960 0.257234 0.235708 0.239579 0.241354 0.242843 0.247759</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N 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="24">-0.226778 -0.143005 0.202768 0.168819 0.190340 0.208413 0.047022 0.018734 0.054909 0.066667 -0.007350 0.107938 0.303785 -0.119328 -0.078998 -0.143833 -0.123943 0.364257 0.340550 -0.139590 -0.135661 0.008605 0.011508 0.024171</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.65127673e+00 9.02402360e-01 5.55349581e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.55386243e+02 2.35493377e+01 2.18024880e+02 7.73398364e+00 1.08869663e+01 1.52962603e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.3527 -5.6379 -0.0006 -0.0006 0.0009 3.5789 20.1537 30.7684 47.0420</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">19.9846 30.7386 47.0399 53.0847 74.7127 75.9503 113.8375 138.5772 143.7656 154.3097 175.6651 200.0521 212.3277 235.2343 244.1509 268.9425 285.6625 337.5210 340.5276 352.6031 391.0702 400.2327 405.0812 415.7827 465.3288 482.6279 500.0818 525.4559 531.8722 545.6858 574.7555 590.7360 606.0872 610.8273 631.5702 656.7358 696.5599 706.7711 728.2236 738.8359 760.2189 775.5999 804.1628 817.3461 828.6103 848.3214 857.7521 870.0097 878.2445 896.6590 906.8782 930.2312 933.8668 946.9262 959.5773 963.6385 968.6018 980.1294 988.0141 993.2441 993.4843 1000.6489 1005.9356 1006.5042 1010.0938 1017.1957 1030.9120 1039.6349 1048.8949 1057.3081 1091.4399 1110.6819 1133.8849 1145.3495 1152.4151 1167.1982 1179.8676 1181.1049 1196.6991 1207.4615 1219.9479 1228.3173 1239.3118 1254.9421 1275.8146 1285.9415 1292.6586 1295.7038 1298.6298 1310.1244 1314.0981 1317.7307 1327.1198 1331.7061 1341.1669 1343.3608 1351.0769 1357.6357 1365.0760 1381.5723 1405.7856 1435.2321 1440.2462 1446.5901 1466.7029 1473.9699 1474.8103 1476.2939 1479.2666 1481.7282 1485.7210 1492.7578 1515.2206 1535.8585 1571.7316 1583.5837 1607.5123 1619.6331 2974.2668 2994.1106 3010.7108 3012.8748 3016.3113 3022.7257 3045.3672 3047.6186 3051.7780 3078.2495 3088.7039 3090.1817 3092.8573 3094.9208 3101.3486 3128.6436 3133.3805 3135.7571 3145.5071 3147.9743 3148.7985 3151.1304 3159.3493 3162.3243 3170.6740 3175.0379</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">4.4856 3.5822 4.5019 4.5498 3.6435 3.2987 3.9886 4.4233 3.6937 5.4394 2.3340 2.2668 1.5005 2.3453 2.0643 5.4721 5.4142 2.8452 3.2288 2.3460 3.8464 2.8316 2.7986 2.6982 4.0971 3.1236 5.3948 2.3130 3.1342 3.1412 2.2434 2.5470 3.9866 6.4874 6.8852 4.4228 1.7594 3.2360 3.4486 2.9591 3.8109 1.8555 2.4446 3.0615 1.4484 1.2600 1.7907 1.8693 1.6582 2.3688 2.2889 1.4244 2.4412 2.2227 1.5983 1.8688 1.4475 1.5554 3.5428 4.9890 2.1535 1.6526 1.9417 1.4232 2.4147 2.0894 2.5346 1.9282 1.5798 1.5414 1.6328 2.6822 1.4138 1.8334 1.4038 1.9946 1.5345 1.0563 1.1172 1.1916 1.5395 1.4202 1.3661 1.6089 1.6676 1.3357 1.3387 1.3642 2.7563 1.4198 1.3917 1.4315 1.3580 1.4953 1.3055 1.4459 1.3652 1.9011 1.7480 8.8315 1.1959 4.4201 2.4318 1.1054 1.0829 1.1229 1.1407 1.7403 1.0755 1.0835 1.0505 1.0911 2.6931 6.2672 6.8413 6.1429 5.9517 6.2623 1.0839 1.0369 1.0594 1.0655 1.0673 1.0628 1.0785 1.0757 1.0652 1.1040 1.1000 1.0998 1.0992 1.0996 1.1022 1.0880 1.0870 1.0875 1.1032 1.0911 1.1035 1.0887 1.0961 1.0947 1.0973 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0011 0.0020 0.0059 0.0076 0.0120 0.0112 0.0305 0.0500 0.0450 0.0763 0.0424 0.0535 0.0399 0.0765 0.0725 0.2332 0.2603 0.1910 0.2206 0.1718 0.3466 0.2672 0.2706 0.2748 0.5227 0.4287 0.7949 0.3763 0.5224 0.5511 0.4366 0.5237 0.8628 1.4261 1.6181 1.1239 0.5030 0.9524 1.0775 0.9517 1.2976 0.6577 0.9314 1.2050 0.5859 0.5342 0.7762 0.8336 0.7536 1.1221 1.1091 0.7262 1.2543 1.1743 0.8671 1.0224 0.8001 0.8803 2.0376 2.8998 1.2523 0.9750 1.1576 0.8495 1.4516 1.2738 1.5871 1.2279 1.0240 1.0152 1.1460 1.9495 1.0710 1.4171 1.0984 1.6010 1.2586 0.8682 0.9427 1.0236 1.3499 1.2625 1.2362 1.4929 1.5992 1.3014 1.3179 1.3494 2.7387 1.4358 1.4159 1.4645 1.4092 1.5624 1.3835 1.5373 1.4682 2.0645 1.9191 9.9318 1.3925 5.3645 2.9720 1.3629 1.3726 1.4374 1.4618 2.2347 1.3866 1.4016 1.3663 1.4325 3.6429 8.7101 9.9574 9.0762 9.0615 9.6788 5.6494 5.4770 5.6579 5.6988 5.7211 5.7214 5.8934 5.8866 5.8450 6.1632 6.1827 6.1879 6.1953 6.2054 6.2463 6.2750 6.2882 6.3004 6.4312 6.3706 6.4462 6.3692 6.4461 6.4501 6.4994 6.5428</array>
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         </module>
      </module>
   </module>
</module>
