<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202337</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.26757"
                        y3="0.73902"
                        z3="0.19482"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.20772"
                        y3="1.13174"
                        z3="0.36611"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.72879"
                        y3="0.05878"
                        z3="1.31063"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.84593"
                        y3="0.53477"
                        z3="-0.97009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.11854"
                        y3="-1.29617"
                        z3="0.64416"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.19411"
                        y3="-0.98172"
                        z3="-0.8648"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.19741"
                        y3="0.22505"
                        z3="1.3892"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.32589"
                        y3="0.75363"
                        z3="-1.12591"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.54088"
                        y3="0.06248"
                        z3="0.00628"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.66078"
                        y3="1.42598"
                        z3="0.50214"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.75581"
                        y3="0.4453"
                        z3="-0.78282"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.9310"
                        y3="1.31189"
                        z3="-0.38073"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.14359"
                        y3="-1.02088"
                        z3="-0.79679"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.55172"
                        y3="1.18636"
                        z3="0.87593"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.57745"
                        y3="-1.6891"
                        z3="0.36296"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.40385"
                        y3="2.26271"
                        z3="-1.30051"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.06932"
                        y3="-1.71853"
                        z3="-2.01364"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.10277"
                        y3="0.22558"
                        z3="1.8926"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.67876"
                        y3="-1.0273"
                        z3="1.67004"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.64214"
                        y3="2.02357"
                        z3="1.18963"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.91937"
                        y3="-3.0550"
                        z3="0.28247"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.48923"
                        y3="3.0778"
                        z3="-0.98243"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.41875"
                        y3="-3.06633"
                        z3="-2.08418"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.11045"
                        y3="2.95622"
                        z3="0.26706"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.84497"
                        y3="-3.7361"
                        z3="-0.93022"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.17962"
                        y3="0.17063"
                        z3="2.31774"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.39283"
                        y3="1.02877"
                        z3="-1.7988"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.38304"
                        y3="-2.08394"
                        z3="0.86324"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.08474"
                        y3="-1.65659"
                        z3="1.02765"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.1994"
                        y3="-1.18014"
                        z3="-1.2656"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.49828"
                        y3="-1.60161"
                        z3="-1.44842"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.75751"
                        y3="-0.4883"
                        z3="2.1053"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.95327"
                        y3="1.23972"
                        z3="1.77505"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.1115"
                        y3="1.84313"
                        z3="-1.08523"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.98701"
                        y3="0.3993"
                        z3="-2.1116"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.35212"
                        y3="-1.00508"
                        z3="-0.23054"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.32917"
                        y3="0.56525"
                        z3="0.35713"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.84374"
                        y3="1.84419"
                        z3="1.5052"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.9332"
                        y3="2.2059"
                        z3="-0.2271"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.3547"
                        y3="0.7539"
                        z3="-1.77886"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.91833"
                        y3="2.3682"
                        z3="-2.26979"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.73901"
                        y3="-1.20239"
                        z3="-2.91443"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.14337"
                        y3="0.60846"
                        z3="2.91846"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.38294"
                        y3="-1.65567"
                        z3="2.51636"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.12627"
                        y3="1.93416"
                        z3="2.16098"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.25576"
                        y3="-3.57791"
                        z3="1.17658"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.85094"
                        y3="3.81026"
                        z3="-1.70116"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.36136"
                        y3="-3.59724"
                        z3="-3.03203"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.95718"
                        y3="3.59301"
                        z3="0.51703"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.11913"
                        y3="-4.78842"
                        z3="-0.98271"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
               </bondArray>
               <formula concise="C 23 H 25 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2521999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H25NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-11,18-20,23H,12-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,24,25,22,23,20,21,16,17,18,19,5,6,7,8,14,15,3,4,9,12,13,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,21.3,22.3/rA:50ONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s2;s1;s11;s11;s12;s13;s12;s13;s14;s15s18;s14;s15;s16;s17;s20s22;s21s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29426.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=000202337.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000202337</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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">9 11 3 4 10 5 7 26 6 8 27 6 28 29 30 31 9 32 33 9 34 35 36 37 38 39 12 13 40 14 16 15 17 18 20 19 21 22 41 23 42 19 43 44 24 45 25 46 24 47 25 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4542 1.4455 1.5076 1.5075 1.4888 1.5595 1.5424 1.1091 1.5595 1.5436 1.109 1.5432 1.0998 1.1002 1.1003 1.0996 1.5395 1.1023 1.1127 1.5414 1.1111 1.1009 1.1097 1.0994 1.1021 1.1019 1.5145 1.5167 1.1172 1.4072 1.4049 1.407 1.4046 1.4691 1.4101 1.4686 1.4104 1.3941 1.0892 1.3941 1.0895 1.3413 1.0957 1.0948 1.3929 1.089 1.3929 1.0891 1.4007 1.0881 1.4007 1.0879 1.0886 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">9 3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 28 4 4 4 5 5 30 3 3 3 9 9 32 4 4 4 9 9 34 1 1 1 7 7 8 2 2 2 37 37 38 1 1 1 12 12 13 11 11 14 11 11 15 12 12 18 13 13 19 12 12 22 13 13 23 14 14 19 15 15 18 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 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 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">11 4 10 10 5 7 26 7 26 26 6 8 27 8 27 27 6 28 29 28 29 29 5 30 31 30 31 31 9 32 33 32 33 33 9 34 35 34 35 35 7 8 36 8 36 36 37 38 39 38 39 39 12 13 40 13 40 40 14 16 16 15 17 17 18 20 20 19 21 21 22 41 41 23 42 42 19 43 43 18 44 44 24 45 45 25 46 46 24 47 47 25 48 48 22 49 49 23 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">115.9585 101.3756 113.1713 113.171 105.7367 105.7009 111.5932 111.3197 111.9692 110.2716 105.7624 105.6438 111.5667 111.3795 111.9316 110.3057 104.66 111.7202 110.8016 111.9305 111.3808 106.4521 104.6681 110.7784 111.783 111.3564 111.9083 106.4505 111.4866 111.0723 109.5014 110.1838 108.3146 106.0981 111.3332 108.9857 110.3575 108.3312 110.8902 106.7967 101.9955 109.4254 109.044 113.2849 111.4597 111.1772 115.2522 108.675 108.7054 108.4343 108.4541 107.0197 104.6871 112.5623 107.0179 110.9283 110.9298 110.5242 121.8921 118.3343 119.7736 122.0288 118.3343 119.636 122.788 119.1308 118.0771 122.743 119.1868 118.0671 120.5549 119.8774 119.5674 120.7138 119.8029 119.4829 126.3462 114.0827 119.5686 126.1876 114.2515 119.5557 120.6754 119.5687 119.7546 120.6851 119.5413 119.7698 119.8722 120.1111 120.0162 119.7929 120.1745 120.0325 119.9893 120.0732 119.9373 119.982 120.0774 119.9406</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="159">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">11 11 11 9 9 9 4 4 4 10 10 10 3 3 3 10 10 10 3 3 3 4 4 4 2 2 2 7 7 7 26 26 26 2 2 2 5 5 5 26 26 26 2 2 2 8 8 8 27 27 27 2 2 2 6 6 6 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 1 1 13 13 40 40 1 1 12 12 40 40 11 11 16 16 11 11 14 14 11 11 17 17 11 11 15 15 12 12 20 20 12 12 18 18 13 13 21 21 13 13 19 19 12 12 41 41 13 13 42 42 14 14 43 43 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="159">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 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="159">9 9 9 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="159">7 8 36 12 13 40 5 7 26 5 7 26 6 8 27 6 8 27 37 38 39 37 38 39 6 28 29 6 28 29 6 28 29 9 32 33 9 32 33 9 32 33 5 30 31 5 30 31 5 30 31 9 34 35 9 34 35 9 34 35 4 30 31 4 30 31 4 30 31 1 8 36 1 8 36 1 8 36 1 7 36 1 7 36 1 7 36 14 16 14 16 14 16 15 17 15 17 15 17 18 20 18 20 22 41 22 41 19 21 19 21 23 42 23 42 19 43 19 43 24 45 24 45 18 44 18 44 25 46 25 46 24 47 24 47 25 48 25 48 15 44 15 44 22 49 22 49 23 50 23 50 20 49 20 49 21 50 21 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="159">-162.768 77.0033 -44.7978 -177.8263 61.5917 -60.0238 40.6086 -77.5283 162.5828 -80.9044 160.9587 41.0697 -40.5373 77.6529 -162.4667 80.9759 -160.8339 -40.9535 57.2918 -64.6113 179.2441 -57.3258 -179.229 64.6264 -25.3054 -146.6216 94.8594 89.0113 -32.305 -150.8239 -147.0377 91.646 -26.8729 59.748 -176.95 -60.0974 -54.591 68.711 -174.4365 -179.4986 -56.1966 60.6559 25.1152 -95.0133 146.4443 -89.1775 150.694 32.1515 146.81 26.6815 -91.861 -59.935 59.5001 176.4763 54.4314 173.8666 -69.1572 179.3587 -61.2061 55.7701 0.1139 119.8557 -121.1326 121.2913 -118.9669 0.0449 -119.6635 0.0783 119.09 -159.0513 -41.5614 84.7203 77.1424 -165.3676 -39.0859 -38.5072 78.9827 -154.7356 154.6942 41.6346 -84.7969 34.8704 -78.1892 155.3793 -82.0208 164.9195 38.4881 -60.2524 119.8089 61.4092 -118.5296 -175.3508 4.7104 55.2582 -125.0954 -61.6678 117.9786 174.859 -5.4946 0.7527 -179.9989 -179.3094 -0.061 179.5161 -0.6742 -0.424 179.3857 -0.4597 -179.8036 179.8984 0.5545 -179.7608 0.0078 -0.1057 179.6629 -39.1325 141.4528 141.6116 -37.8031 0.5653 -179.852 179.8491 -0.5682 38.8458 -141.994 -141.8033 37.3569 -0.7144 179.992 179.911 0.6174 0.4093 -179.8591 -179.4011 0.3305 -0.197 179.7786 -179.9663 0.0093 0.0624 -179.0574 179.4481 0.3283 -0.5853 179.5906 179.8328 0.0087 0.4171 -179.4953 179.709 -0.2034 0.0953 179.9197 -179.6365 0.1878 0.042 179.9545 -179.9338 -0.0213</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="159">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20100 NPrTT= 102075 LenC2= 17696 LenP2D= 55356.</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= 300 RedAO= T EigKep= 3.26D-04 NBF= 300</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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 8 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 dataType="xsd:double" dictRef="cc:newval" size="313">2.79877 2.81519 2.83601 2.83267 2.79945 2.97746 2.92597 2.08663 2.97766 2.93088 2.08720 2.96141 2.08739 2.08745 2.08759 2.08784 2.91328 2.08983 2.08732 2.92915 2.08940 2.09364 2.09815 2.11133 2.08769 2.08775 2.86715 2.88130 2.09929 2.70530 2.67395 2.70886 2.67725 2.77113 2.69804 2.77096 2.69835 2.66610 2.07259 2.66653 2.07416 2.59560 2.07769 2.07780 2.65796 2.07288 2.65898 2.07299 2.67433 2.06994 2.67477 2.07011 2.07028 2.07037 2.01352 1.76633 1.98590 1.98644 1.83242 1.87639 1.91781 1.95470 1.96315 1.91564 1.83266 1.87715 1.91825 1.95501 1.96192 1.91525 1.81235 1.94707 1.93217 1.96101 1.93876 1.87359 1.81046 1.92975 1.95110 1.93903 1.96143 1.87314 1.93350 1.93584 1.89721 1.91176 1.89691 1.88756 1.93130 1.89362 1.91121 1.89981 1.93215 1.89494 1.83973 1.96606 1.89549 1.94659 1.90940 1.90480 2.00699 1.90236 1.90419 1.88232 1.88370 1.88042 1.83976 1.95840 1.89385 2.01080 1.88289 1.87448 2.12825 2.06875 2.08312 2.13392 2.06638 2.07976 2.17737 2.06321 2.04233 2.17140 2.06390 2.04756 2.12311 2.07263 2.08710 2.12577 2.07163 2.08567 2.25368 1.99768 2.02707 2.24752 2.00142 2.02888 2.12587 2.06951 2.08753 2.12642 2.06887 2.08750 2.08302 2.09831 2.10156 2.08177 2.09939 2.10183 2.08690 2.09683 2.09946 2.08735 2.09624 2.09958 -2.97850 1.17825 -0.93383 -3.09008 0.99155 -1.07683 0.77250 -1.31159 2.88753 -1.36531 2.83378 0.74972 -0.77629 1.30865 -2.89023 1.36114 -2.83710 -0.75280 0.99991 -1.11556 3.11854 -1.01161 -3.12708 1.10702 -0.46997 -2.58594 1.61196 1.56096 -0.55501 -2.64029 -2.55495 1.61226 -0.47302 1.07971 -3.07652 -1.00344 -0.92447 1.20248 -3.00763 -3.11803 -0.99107 1.08201 0.47928 -1.60070 2.59672 -1.55286 2.65035 0.56459 2.56428 0.48430 -1.60146 -1.07261 1.01053 3.07604 0.93248 3.01561 -1.20206 3.12436 -1.07569 0.98982 -0.00505 2.06857 -2.11555 2.10156 -2.10802 -0.00895 -2.08247 -0.00886 2.09021 -2.93378 -0.79479 1.31420 1.20840 -2.93580 -0.82681 -0.85044 1.28855 -2.88565 2.85581 0.79106 -1.32062 0.77641 -1.28835 2.88316 -1.30513 2.91331 0.80163 -1.11492 1.94208 1.05402 -2.17216 -3.13570 -0.07870 1.04176 -2.01420 -1.06358 2.16365 3.12153 0.06557 -0.15960 3.00835 3.06726 -0.04798 -3.04185 0.07172 0.01739 3.13096 0.16898 -3.00086 -3.05889 0.05446 3.03510 -0.09057 -0.02357 3.13394 -0.42716 2.82435 2.68836 -0.34331 0.04505 -3.12183 -3.07223 0.04407 0.42370 -2.83446 -2.68989 0.33513 -0.04660 3.12541 3.06876 -0.04241 0.01829 3.13411 -3.09505 0.02076 -0.01763 -3.13845 3.10792 -0.01290 -0.00304 -3.02652 3.02709 0.00361 -0.01002 3.13074 -3.12606 0.01470 0.00596 -3.12967 3.11682 -0.01881 -0.02200 3.12043 -3.13776 0.00466 0.02647 -3.12109 -3.13592 -0.00030</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">0.000105 0.000010 0.002251 0.000573</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">-9.208765e-08</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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">9 11 3 4 10 5 7 26 6 8 27 6 28 29 30 31 9 32 33 9 34 35 36 37 38 39 12 13 40 14 16 15 17 18 20 19 21 22 41 23 42 19 43 44 24 45 25 46 24 47 25 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.481 1.4895 1.5007 1.499 1.4814 1.5756 1.5484 1.1042 1.5757 1.551 1.1045 1.5671 1.1046 1.1046 1.1047 1.1048 1.5416 1.1059 1.1046 1.55 1.1057 1.1079 1.1103 1.1173 1.1048 1.1048 1.5173 1.5247 1.1109 1.4316 1.415 1.4335 1.4167 1.4664 1.4278 1.4663 1.4279 1.4108 1.0968 1.4111 1.0976 1.3735 1.0995 1.0995 1.4065 1.0969 1.407 1.097 1.4152 1.0954 1.4154 1.0955 1.0955 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">9 3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 28 4 4 4 5 5 30 3 3 3 9 9 32 4 4 4 9 9 34 1 1 1 7 7 8 2 2 2 37 37 38 1 1 1 12 12 13 11 11 14 11 11 15 12 12 18 13 13 19 12 12 22 13 13 23 14 14 19 15 15 18 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 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 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">11 4 10 10 5 7 26 7 26 26 6 8 27 8 27 27 6 28 29 28 29 29 5 30 31 30 31 31 9 32 33 32 33 33 9 34 35 34 35 35 7 8 36 8 36 36 37 38 39 38 39 39 12 13 40 13 40 40 14 16 16 15 17 17 18 20 20 19 21 21 22 41 41 23 42 42 19 43 43 18 44 44 24 45 45 25 46 46 24 47 47 25 48 48 22 49 49 23 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">115.3857 101.2026 113.7836 113.8138 104.9897 107.5081 109.8833 111.9969 112.4795 109.7585 105.0038 107.5548 109.911 112.0136 112.4069 109.7342 103.8403 111.5557 110.7101 112.3588 111.0855 107.3429 103.732 110.5685 111.7925 111.0997 112.3828 107.3162 110.7816 110.9182 108.7067 109.5363 108.68 108.1462 110.6573 108.4919 109.5018 108.8538 110.7079 108.5698 105.4044 112.6552 108.6 111.5345 109.3986 109.1352 114.9892 109.0017 109.1066 107.8491 107.9285 107.7329 105.4026 112.1967 108.5215 115.2225 107.8762 107.4011 121.9345 118.5298 119.3597 122.259 118.3963 119.1647 124.7569 118.2098 117.0172 124.4143 118.2505 117.3163 121.6413 118.7571 119.5823 121.7958 118.6983 119.4998 129.1322 114.4557 116.14 128.7788 114.6705 116.2436 121.8028 118.5736 119.6078 121.834 118.5364 119.6068 119.3492 120.2254 120.4089 119.277 120.2878 120.4246 119.5717 120.1403 120.288 119.598 120.1064 120.2947</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="158">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">11 11 11 9 9 9 4 4 4 10 10 10 3 3 3 10 10 10 3 3 3 4 4 4 2 2 2 7 7 7 26 26 26 2 2 2 5 5 5 26 26 26 2 2 2 8 8 8 27 27 27 2 2 2 6 6 6 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 1 1 13 13 40 40 1 1 12 12 40 40 11 11 16 16 11 11 14 14 11 11 17 17 11 11 15 15 12 12 20 20 12 12 18 18 13 13 21 21 13 13 19 19 12 12 41 41 13 13 42 42 14 14 43 43 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="158">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="158">9 9 9 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="158">7 8 36 12 13 40 5 7 26 5 7 26 6 8 27 6 8 27 37 38 39 37 38 39 6 28 29 6 28 29 6 28 29 9 32 33 9 32 33 9 32 33 5 30 31 5 30 31 5 30 31 9 34 35 9 34 35 9 34 35 4 30 31 4 30 31 4 30 31 1 8 36 1 8 36 1 8 36 1 7 36 1 7 36 1 7 36 14 16 14 16 14 16 15 17 15 17 15 17 18 20 18 20 22 41 22 41 19 21 19 21 23 42 23 42 19 43 19 43 24 45 24 45 18 44 18 44 25 46 25 46 24 47 24 47 25 48 25 48 15 44 15 44 22 49 22 49 23 50 23 50 20 49 20 49 21 50 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="158">-170.6442 67.5138 -53.5003 -177.0422 56.8152 -61.6962 44.2583 -75.1514 165.4398 -78.2276 162.3628 42.954 -44.4812 74.9777 -165.5994 77.9837 -162.5574 -43.1345 57.3181 -63.8905 178.7093 -57.9319 -179.1405 63.4592 -26.9217 -148.1578 92.3703 89.441 -31.795 -151.267 -146.3829 92.381 -27.091 61.8643 -176.2676 -57.488 -52.9661 68.902 -172.3184 -178.6472 -56.7792 62.0004 27.4671 -91.7103 148.7906 -88.9678 151.8549 32.3557 146.9314 27.754 -91.7451 -61.4476 57.9094 176.2477 53.4363 172.7933 -68.8684 179.0168 -61.6262 56.7121 -0.296 118.5166 -121.2228 120.4005 -120.7869 -0.5263 -119.3311 -0.5185 119.7421 -168.0981 -45.5338 75.3006 69.2275 -168.2082 -47.3738 -48.7297 73.8346 -165.3309 163.619 45.3153 -75.6729 44.4805 -73.8233 165.1885 -74.7842 166.912 45.9238 -63.8707 111.2744 60.3879 -124.467 -179.6602 -4.5151 59.6749 -115.4061 -60.9415 123.9775 178.8458 3.7649 -9.1551 172.3555 175.7389 -2.7505 -174.2752 4.1211 0.9979 179.3941 9.7027 -171.9207 -175.2528 3.1237 173.8824 -5.209 -1.3542 179.5544 -24.4517 161.844 154.054 -19.6502 2.5801 -178.8708 -176.0269 2.5223 24.2483 -162.4257 -154.1421 19.1838 -2.6695 179.0774 175.8231 -2.43 1.0495 179.5756 -177.3338 1.1923 -1.0099 -179.8283 178.0744 -0.744 -0.1739 -173.4117 173.4419 0.2041 -0.57 179.3877 -179.1045 0.8532 0.3377 -179.3243 178.5725 -1.0895 -1.2645 178.7779 -179.7879 0.2545 1.5205 -178.8182 -179.6627</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="158">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.267569"
                                 y3="0.739015"
                                 z3="0.194821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.207721"
                                 y3="1.131741"
                                 z3="0.366106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.728785"
                                 y3="0.05878"
                                 z3="1.310632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.845928"
                                 y3="0.534773"
                                 z3="-0.970088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.118537"
                                 y3="-1.296171"
                                 z3="0.644155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.194105"
                                 y3="-0.981722"
                                 z3="-0.864804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.197415"
                                 y3="0.225046"
                                 z3="1.389201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.325889"
                                 y3="0.753633"
                                 z3="-1.125914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.540883"
                                 y3="0.062484"
                                 z3="0.006283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.660776"
                                 y3="1.425977"
                                 z3="0.502135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.755807"
                                 y3="0.445302"
                                 z3="-0.782816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.930996"
                                 y3="1.311891"
                                 z3="-0.380728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.143587"
                                 y3="-1.020882"
                                 z3="-0.796792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.551724"
                                 y3="1.186357"
                                 z3="0.875931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.577452"
                                 y3="-1.689096"
                                 z3="0.362957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.403845"
                                 y3="2.26271"
                                 z3="-1.300508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.069322"
                                 y3="-1.718529"
                                 z3="-2.01364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.102765"
                                 y3="0.225577"
                                 z3="1.892603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.67876"
                                 y3="-1.027304"
                                 z3="1.670042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.642143"
                                 y3="2.023572"
                                 z3="1.189628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.919368"
                                 y3="-3.055005"
                                 z3="0.28247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.489227"
                                 y3="3.077799"
                                 z3="-0.98243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.418745"
                                 y3="-3.066331"
                                 z3="-2.084175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.110446"
                                 y3="2.956215"
                                 z3="0.267061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.844968"
                                 y3="-3.736097"
                                 z3="-0.930217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.179619"
                                 y3="0.170625"
                                 z3="2.317742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.392832"
                                 y3="1.028766"
                                 z3="-1.798798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.383038"
                                 y3="-2.083943"
                                 z3="0.863238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.084738"
                                 y3="-1.656588"
                                 z3="1.027651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.199401"
                                 y3="-1.18014"
                                 z3="-1.265595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.498275"
                                 y3="-1.601613"
                                 z3="-1.448418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.757512"
                                 y3="-0.488302"
                                 z3="2.105296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.953265"
                                 y3="1.239716"
                                 z3="1.775054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.111496"
                                 y3="1.84313"
                                 z3="-1.085234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.987006"
                                 y3="0.399299"
                                 z3="-2.111601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.352115"
                                 y3="-1.00508"
                                 z3="-0.230539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.32917"
                                 y3="0.56525"
                                 z3="0.357132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.843739"
                                 y3="1.844185"
                                 z3="1.505201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.933196"
                                 y3="2.205903"
                                 z3="-0.227097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.354696"
                                 y3="0.753904"
                                 z3="-1.778859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.918325"
                                 y3="2.368204"
                                 z3="-2.269791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.739007"
                                 y3="-1.202394"
                                 z3="-2.914429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.143366"
                                 y3="0.608459"
                                 z3="2.918459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.382935"
                                 y3="-1.655667"
                                 z3="2.516361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.126269"
                                 y3="1.93416"
                                 z3="2.160984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.25576"
                                 y3="-3.577915"
                                 z3="1.176585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.850936"
                                 y3="3.810255"
                                 z3="-1.701155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.361355"
                                 y3="-3.597238"
                                 z3="-3.032028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.957176"
                                 y3="3.593009"
                                 z3="0.517029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.119128"
                                 y3="-4.788417"
                                 z3="-0.982705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2521999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H25NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-11,18-20,23H,12-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,24,25,22,23,20,21,16,17,18,19,5,6,7,8,14,15,3,4,9,12,13,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,21.3,22.3/rA:50ONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s2;s1;s11;s11;s12;s13;s12;s13;s14;s15s18;s14;s15;s16;s17;s20s22;s21s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 3.963379 0.000000 3.699699 1.507566 0.000000 3.768737 1.507541 2.332804 0.000000 4.378794 2.445408 1.559484 2.456105 0.000000 4.416042 2.445823 2.455950 1.559509 1.543226 0.000000 2.327018 2.431080 1.542372 2.894783 2.561231 3.244010 0.000000 2.445657 2.431128 2.896152 1.543600 3.247834 2.563175 2.573269 0.000000 1.454156 2.895653 2.547205 2.547467 2.982805 2.981400 1.539455 1.541360 0.000000 5.445461 1.488774 2.501097 2.501071 3.131894 3.133155 3.771471 3.771480 4.367894 0.000000 1.445455 5.140801 4.964221 4.606413 5.369190 5.152160 3.672559 3.116029 2.458457 6.617051 0.000000 2.343743 6.186603 6.038552 5.858678 6.667025 6.558342 4.621435 4.357525 3.710086 7.643786 1.514503 0.000000 2.464122 5.884098 5.417279 5.229279 5.462789 5.338269 4.182487 3.910817 3.004162 7.346679 1.516662 2.496989 0.000000 2.934696 6.778864 6.395716 6.690463 7.121029 7.296364 4.872565 5.290155 4.332298 8.224494 2.554588 1.407215 3.106888 0.000000 3.054193 6.436253 5.666508 6.011294 5.716446 5.942949 4.355082 4.839394 3.594337 7.881307 2.558037 3.111910 1.407042 3.079055 0.000000 3.419665 6.911548 7.020293 6.492658 7.680418 7.365400 5.705980 4.967714 4.702082 8.305887 2.507390 1.404862 3.553021 2.432548 4.366556 0.000000 3.564281 6.452473 6.101757 5.506910 5.844326 5.437497 5.101802 4.292680 3.750369 7.842912 2.509060 3.548567 1.404616 4.357235 2.430489 4.259081 0.000000 2.960501 6.555422 5.862891 6.608899 6.525254 6.979358 4.329545 5.385468 4.106212 7.977903 3.003405 2.525394 3.115530 1.469110 2.506341 3.799542 4.484003 0.000000 3.014027 6.404091 5.527232 6.319221 5.893504 6.396723 4.083134 5.198684 3.784420 7.826326 3.006148 3.121076 2.524227 2.508580 1.468572 4.491560 3.797199 1.341277 0.000000 4.233861 7.943168 7.629261 7.934236 8.458510 8.640559 6.113507 6.526246 5.666562 9.347410 3.835676 2.429101 4.411048 1.410088 4.327844 2.791298 5.557306 2.469138 3.659715 0.000000 4.380064 7.421392 6.531034 6.906088 6.299255 6.556622 5.378800 5.874647 4.665657 8.808294 3.839382 4.416984 2.429876 4.329113 1.410352 5.569437 2.789421 3.659014 2.468769 5.439010 0.000000 4.579230 8.052869 8.153055 7.763481 8.924991 8.690635 6.789752 6.264017 5.947410 9.415679 3.800194 2.430753 4.726063 2.812467 5.309260 1.394130 5.470292 4.280568 5.212031 2.419218 6.455673 0.000000 4.745328 7.435375 6.912894 6.475023 6.421740 6.110364 5.997843 5.434397 4.787368 8.774363 3.803234 4.725776 2.432474 5.303888 2.812547 5.475695 1.394146 5.207620 4.280115 6.447356 2.419041 6.576555 0.000000 4.907974 8.516479 8.422453 8.408199 9.270445 9.260347 6.964739 6.943929 6.354463 9.893112 4.319783 2.805964 5.074577 2.435720 5.291897 2.418824 6.025219 3.758930 4.873384 1.392932 6.398111 1.400687 7.003187 0.000000 5.074953 7.874728 7.105577 7.115351 6.632894 6.637866 6.116471 6.131233 5.173996 9.221433 4.323436 5.078535 2.807513 5.290768 2.435996 6.036153 2.417853 4.871307 3.758528 6.395105 1.392850 7.009671 1.400668 7.166094 0.000000 4.487092 2.175642 1.109068 3.324722 2.226233 3.384777 2.189585 3.954109 3.509625 2.658226 5.835010 6.776713 6.281444 6.958557 6.357957 7.798112 7.062659 6.296992 6.014578 8.117020 7.193376 8.840475 7.822815 8.982760 7.880822 0.000000 4.590890 2.175242 3.324212 1.109006 3.383576 2.225736 3.953373 2.191056 3.510788 2.657019 5.280259 6.487055 5.988072 7.443512 6.906826 6.925729 6.117917 7.514275 7.288656 8.630246 7.800816 8.184855 7.115173 8.960389 7.897373 4.210436 0.000000 4.256997 3.356764 2.216070 3.230019 1.099791 2.204280 2.648352 3.623000 2.955513 4.199765 5.122169 6.427915 4.937219 6.776166 5.001264 7.554019 5.313517 6.040489 5.233471 8.144408 5.421786 8.790796 5.719218 9.050465 5.768721 2.798785 4.218421 0.000000 5.444046 2.996928 2.204807 3.213670 1.100234 2.197739 3.465242 4.249501 4.069067 3.179653 6.465887 7.746994 6.521100 8.149902 6.695345 8.766989 6.864819 7.480033 6.823018 9.472501 7.181112 9.998386 7.346164 10.315418 7.495227 2.412941 3.959631 1.762228 0.000000 5.489894 2.998445 3.214744 2.204573 2.197470 1.100283 4.246694 3.466419 4.067744 3.182700 6.191901 7.604983 6.362282 8.382504 6.988344 8.346483 6.336113 8.079102 7.480001 9.719300 7.522533 9.680004 6.930198 10.302025 7.501235 3.962931 2.411250 2.940742 2.345022 0.000000 4.314654 3.356640 3.228374 2.216711 2.203833 1.099568 3.616767 2.650600 2.952415 4.200877 4.767610 6.253435 4.723214 7.055343 5.389966 7.056195 4.603921 6.772938 6.070940 8.431300 5.870194 8.422543 5.169784 9.033787 5.777093 4.217703 2.800338 2.364249 2.941225 1.762071 0.000000 2.715907 3.413626 2.194700 3.855665 2.891717 3.873234 1.102348 3.508016 2.180860 4.633580 3.940759 4.798552 4.137890 4.783862 3.949637 6.040237 5.144908 3.931488 3.505415 6.025299 4.840465 7.055452 5.855468 7.048173 5.721920 2.519111 4.948571 2.594439 3.687363 4.867047 4.110791 0.000000 2.364193 2.660708 2.182377 3.408067 3.521088 4.114001 1.112676 2.964918 2.164367 3.924367 3.809575 4.442982 4.616837 4.594148 4.799783 5.430470 5.678155 4.182544 4.282758 5.680294 5.972413 6.372047 6.693739 6.479892 6.819368 2.528659 4.332252 3.731269 4.330509 5.063462 4.566287 1.770148 0.000000 2.501535 2.647002 3.397014 2.175617 4.107823 3.516481 2.957771 1.111136 2.165112 3.910389 3.204186 4.137667 4.345265 5.101288 5.308692 4.539900 4.864664 5.407771 5.495178 6.189662 6.489238 5.736120 6.128890 6.463762 6.841448 4.319103 2.525244 4.564566 5.054946 4.325257 3.731128 3.967412 2.927523 0.000000 2.896800 3.406916 3.855052 2.185634 3.874562 2.886695 3.511446 1.100897 2.190412 4.624097 3.048083 4.379439 3.680523 5.490435 4.815620 4.838362 3.719668 5.726260 5.456543 6.724856 5.737905 6.199880 4.859062 7.026719 5.760312 4.947618 2.506406 4.118867 4.865955 3.678292 2.593722 4.315405 3.976622 1.775831 0.000000 2.097389 3.616141 3.025817 3.022777 2.915976 2.912000 2.202567 2.200683 1.109690 5.001141 2.617624 4.021160 2.559184 4.611576 3.066346 5.092202 3.090601 4.237740 3.577556 6.011008 3.894608 6.377604 3.919488 6.766021 4.262551 3.983817 3.980192 2.546555 3.992490 3.987931 2.538717 2.426424 3.069673 3.069114 2.431823 0.000000 6.066263 2.195800 2.815613 2.815836 2.904164 2.905986 4.272272 4.273309 4.827376 1.099376 7.177100 8.326599 7.725895 8.917691 8.221726 9.049569 8.097771 8.577329 8.269637 10.111718 9.008341 10.222928 8.898233 10.710295 9.326059 2.936033 2.934670 3.994253 2.633395 2.637424 3.996157 5.006606 4.649081 4.637043 4.997657 5.251892 0.000000 5.833710 2.116995 2.774628 3.439893 3.685045 4.040293 3.991334 4.526294 4.892421 1.102050 7.123616 8.017891 7.894967 8.444674 8.298366 8.721801 8.536134 8.118922 8.053609 9.492825 9.260830 9.737267 9.473144 10.092344 9.807498 2.496061 3.699520 4.679461 3.613800 4.151990 5.108678 4.743191 3.946390 4.543126 5.481181 5.595158 1.785884 0.000000 5.867632 2.117304 3.440084 2.775139 4.039380 3.686741 4.526839 3.991193 4.892967 1.101942 6.939114 7.916336 7.798561 8.616845 8.481097 8.406051 8.223634 8.543506 8.484965 9.681295 9.465705 9.492775 9.235596 10.083745 9.813337 3.700486 2.495720 5.108318 4.148869 3.616935 4.681628 5.489548 4.558725 3.933624 4.731552 5.594348 1.786018 1.771920 0.000000 2.069504 5.055619 5.167492 4.283383 5.484853 4.953734 4.102385 2.758962 2.694070 6.468425 1.117241 2.179643 2.176389 3.473019 3.471420 2.589271 2.584325 4.100550 4.101313 4.607741 4.604896 3.982471 3.977388 4.810574 4.806372 6.138596 4.755520 5.385602 6.578329 5.903555 4.528028 4.592511 4.265325 2.783816 2.391658 2.899056 7.019410 7.098898 6.637308 0.000000 3.675146 6.782716 7.074088 6.186866 7.639531 7.110400 5.909371 4.682803 4.739512 8.124908 2.694456 2.164374 3.775692 3.419579 4.848633 1.089205 4.181842 4.685125 5.206645 3.880451 5.993766 2.151408 5.460605 3.403934 6.249986 7.941016 6.468897 7.598811 8.724389 8.016307 6.765623 6.388489 5.711695 4.233005 4.376439 5.121852 8.841524 8.647242 8.114513 2.300416 0.000000 3.801276 6.378104 6.277170 5.274452 6.022296 5.346518 5.401980 4.051964 3.915147 7.716117 2.694245 3.763258 2.163566 4.833105 3.417766 4.169337 1.089460 5.196777 4.683072 5.973135 3.878864 5.442094 2.150727 6.227560 3.402925 7.311202 5.706004 5.660314 7.047148 6.163103 4.501458 5.651564 5.933252 4.554837 3.262070 3.408077 7.986664 8.493958 7.959682 2.294410 3.815170 0.000000 3.639760 6.864739 6.113053 7.141279 6.929033 7.550185 4.618226 6.029284 4.727848 8.210456 3.956182 3.380023 4.178205 2.161630 3.482759 4.539172 5.558241 1.095732 2.109532 2.690304 4.518803 4.808941 6.249440 4.051083 5.811757 6.366530 8.071620 6.481829 7.807117 8.638381 7.468745 4.132913 4.299796 5.971417 6.511929 4.973739 8.851335 8.204765 8.813467 5.028448 5.483182 6.266897 0.000000 3.721319 6.606714 5.524744 6.655401 5.822421 6.556665 4.198390 5.729421 4.219152 7.947798 3.961304 4.183288 3.381896 3.483415 2.162430 5.564569 4.541279 2.108627 1.094810 4.516751 2.690014 6.251696 4.812088 5.811035 4.052229 5.858054 7.693261 5.062681 6.636795 7.606344 6.288768 3.375518 4.479175 6.117525 6.082550 3.930550 8.310915 8.092974 8.715736 5.031125 6.275781 5.487584 2.422025 0.000000 4.959837 8.562760 8.120469 8.678584 8.984021 9.321287 6.595885 7.336735 6.345275 9.939632 4.716214 3.415661 5.135864 2.165586 4.780936 3.880286 6.333605 2.661926 3.873189 1.088993 5.769835 3.405111 7.096265 2.152160 6.849210 8.492491 9.437939 8.615044 9.950908 10.411937 9.146756 6.363199 6.131226 7.032491 7.614651 6.661171 10.697850 9.991957 10.342611 5.580334 4.969424 6.860855 2.502630 4.532001 0.000000 5.095776 8.038303 7.004163 7.665051 6.791281 7.246257 5.859905 6.712326 5.388563 9.389641 4.719681 5.142071 3.416074 4.782915 2.165578 6.345929 3.878465 3.873324 2.661211 5.770519 1.089053 7.105020 3.405124 6.852879 2.152298 7.534447 8.618480 5.841762 7.589242 8.203231 6.626110 5.149230 6.425233 7.319596 6.680678 4.649327 9.567567 9.752386 10.123333 5.577934 6.880967 4.967900 4.535690 2.500372 5.903458 0.000000 5.476251 8.740135 8.977561 8.396723 9.751337 9.401341 7.680272 6.915707 6.784751 10.050469 4.663269 3.416361 5.611372 3.900534 6.298583 2.156267 6.196973 5.368530 6.283733 3.404770 7.402535 1.088067 7.304087 2.161158 7.846380 9.689595 8.700915 9.677193 10.824926 10.344194 9.130339 8.026291 7.237434 6.308687 6.773821 7.240297 10.881230 10.398696 10.023773 4.644461 2.477467 6.023519 5.874362 7.331765 4.302518 8.087709 0.000000 5.645267 8.057615 7.624611 6.959950 6.988451 6.511599 6.842658 6.013245 5.572063 9.329165 4.665595 5.608336 3.417794 6.290620 3.900465 6.198704 2.156837 6.278184 5.367939 7.390391 3.404599 7.299645 1.087925 7.835128 2.161197 8.574335 7.485415 6.322375 7.861249 7.211530 5.486925 6.766455 7.582273 6.741536 5.294432 4.683006 9.378533 10.104895 9.734195 4.638559 6.039679 2.477181 7.328555 5.878332 8.075177 4.302645 7.927180 0.000000 5.962136 9.490835 9.410978 9.437106 10.309646 10.323932 7.955629 7.987763 7.412843 10.836842 5.408249 3.894513 6.128424 3.421547 6.272711 3.404796 7.052101 4.623793 5.781414 2.155188 7.312960 2.160716 7.977065 1.088551 8.092969 9.921507 9.968001 10.094891 11.342797 11.362955 10.116409 8.016653 7.407753 7.456235 8.082768 7.842731 11.686509 10.986111 11.003544 5.874899 4.301294 7.250086 4.753097 6.657411 2.478866 7.691217 2.488233 8.787798 0.000000 6.134769 8.769070 7.934280 7.994899 7.331502 7.373041 7.028036 7.105843 6.156705 10.067291 5.412062 6.132824 3.896224 6.272128 3.421989 7.064025 3.404281 5.779948 4.623523 7.310390 2.155293 7.984643 2.160869 8.093614 1.088713 8.669444 8.769906 6.402774 8.108364 8.164592 6.475170 6.561637 7.779975 7.866772 6.711717 5.189308 10.091118 10.657783 10.692585 5.870639 7.274210 4.300680 6.659275 4.753900 7.687941 2.479217 8.800710 2.488544 8.975078 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3378881 0.1558327 0.1290996</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     </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="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9889 -1.7248 -0.8045</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1448</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.2550 -143.5194 -135.3714</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9284 -3.1953 -3.0657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1270 -4.1375 4.0105 -4.9284 -3.1953 -3.0657</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.0914 -42.4100 22.7053 -63.3514 26.3478 26.9823 -25.9160 -4.0078 -6.4503 -2.0907</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7551.6877 -2938.7762 -1302.6475 29.4367 -147.9238 184.5679 -165.6452 -93.3799 -132.7162 -1705.6431 -1483.9680 -680.0915 -58.4282 -10.1024 49.2622</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.164109"
                                 y3="0.875125"
                                 z3="0.339749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.314476"
                                 y3="1.049063"
                                 z3="0.168032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.771422"
                                 y3="0.189443"
                                 z3="1.271836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.734347"
                                 y3="0.374741"
                                 z3="-1.038475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.973267"
                                 y3="-1.291146"
                                 z3="0.772164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.953566"
                                 y3="-1.165643"
                                 z3="-0.789747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.274159"
                                 y3="0.544144"
                                 z3="1.444772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.229527"
                                 y3="0.744842"
                                 z3="-1.102968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.486001"
                                 y3="0.232776"
                                 z3="0.156974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.793215"
                                 y3="1.136424"
                                 z3="0.151314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.860028"
                                 y3="0.531726"
                                 z3="-0.685902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.08114"
                                 y3="1.358379"
                                 z3="-0.328621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.098142"
                                 y3="-0.971269"
                                 z3="-0.78148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.790637"
                                 y3="1.169047"
                                 z3="0.900261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.552845"
                                 y3="-1.746425"
                                 z3="0.335297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.461159"
                                 y3="2.411431"
                                 z3="-1.193952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           <atom elementType="C"
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                                 x3="-2.027557"
                                 y3="-1.177516"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.82412"
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                           <atom elementType="C"
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                                 x3="-1.580257"
                                 y3="-3.168134"
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.5109"
                                 y3="3.29561"
                                 z3="-0.867201">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.828965"
                                 y3="-3.035663"
                                 z3="-2.112146">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.188642"
                                 y3="3.142163"
                                 z3="0.365647">
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                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.228976"
                                 y3="-3.810071"
                                 z3="-0.996918">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="4.314804"
                                 y3="0.395985"
                                 z3="2.21061">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="4.24541"
                                 y3="0.730854"
                                 z3="-1.950574">
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                           <atom elementType="H"
                                 id="a28"
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                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a30"
                                 x3="4.912242"
                                 y3="-1.496886"
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                           <atom elementType="H"
                                 id="a31"
                                 x3="3.154226"
                                 y3="-1.773376"
                                 z3="-1.250602">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="1.83206"
                                 y3="-0.011721"
                                 z3="2.292444">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a33"
                                 x3="2.188482"
                                 y3="1.624226"
                                 z3="1.659559">
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                           <atom elementType="H"
                                 id="a34"
                                 x3="2.140817"
                                 y3="1.846047"
                                 z3="-1.147322">
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                           <atom elementType="H"
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                                 y3="1.630191"
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                                 id="a42"
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                                 y3="-1.03016"
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                                 id="a43"
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                                 id="a47"
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                                 z3="-1.55124">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.557898"
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                                 z3="-3.056041">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.992679"
                                 y3="3.83236"
                                 z3="0.643805">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.270725"
                                 y3="-4.902491"
                                 z3="-1.069021">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2521999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H25NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-11,18-20,23H,12-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,24,25,22,23,20,21,16,17,18,19,5,6,7,8,14,15,3,4,9,12,13,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,21.3,22.3/rA:50ONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s2;s1;s11;s11;s12;s13;s12;s13;s14;s15s18;s14;s15;s16;s17;s20s22;s21s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.677875 0.000000 4.577987 2.144443 1.104183 3.300596 2.243254 3.401663 2.184648 3.930633 3.499455 2.640956 5.931871 6.948525 6.334191 7.266494 6.521965 7.846447 6.890556 6.889772 6.563045 8.371964 7.174794 8.895077 7.544586 9.124361 7.662417 0.000000 4.682245 2.143483 3.301775 1.104503 3.402330 2.242631 3.930531 2.186873 3.507732 2.641613 5.263510 6.561231 5.728661 7.604291 6.706853 6.955206 5.533928 7.815165 7.456728 8.781517 7.333925 8.240875 6.321553 9.072625 7.176235 4.175213 0.000000 4.216156 3.361913 2.231949 3.247250 1.104605 2.234460 2.677727 3.645203 2.941923 4.173078 5.087753 6.391914 4.795575 6.743817 4.805853 7.510133 5.045471 6.121981 5.283769 8.092658 5.000301 8.742412 5.278523 8.995192 5.240592 2.821524 4.241114 0.000000 5.478955 2.972602 2.221211 3.227888 1.104634 2.218432 3.494785 4.273218 4.071309 3.113917 6.470364 7.792015 6.372247 8.245847 6.539687 8.775026 6.493170 7.732942 7.001445 9.548287 6.746528 10.013602 6.749109 10.357674 6.857243 2.436424 3.978837 1.779837 0.000000 5.534196 2.964212 3.223603 2.219490 2.218663 1.104702 4.273882 3.498256 4.080134 3.100231 6.142283 7.607090 6.049784 8.424293 6.655960 8.345244 5.723255 8.224445 7.500710 9.761547 6.855448 9.697789 6.009324 10.338511 6.566469 3.969907 2.435240 2.978522 2.362175 0.000000 4.299370 3.365243 3.255193 2.235161 2.234939 1.104840 3.662029 2.686687 2.964607 4.170919 4.663327 6.169846 4.352711 6.973197 4.967124 7.003454 3.984264 6.749339 5.944346 8.356972 5.145783 8.382453 4.266314 8.982900 4.839932 4.246534 2.819896 2.407999 2.973179 1.779776 0.000000 2.716906 3.435226 2.200734 3.855265 2.921121 3.915639 1.105887 3.501313 2.177101 4.646872 4.051323 4.905129 4.353829 4.970082 4.277523 6.038075 5.259102 4.413193 4.090767 6.128586 5.095567 7.033422 5.968726 7.064586 5.883647 2.517328 4.937498 2.628649 3.720663 4.907434 4.171897 0.000000 2.530047 2.659947 2.171320 3.351163 3.531618 4.110716 1.104560 2.899406 2.165035 3.937874 3.998519 4.717330 4.847387 5.057208 5.206965 5.511930 5.708913 4.997711 5.062432 6.046200 6.267872 6.454533 6.711580 6.681770 6.947479 2.516640 4.249956 3.752179 4.343198 5.049261 4.576614 1.789946 0.000000 2.657338 2.662731 3.354927 2.171619 4.109048 3.533298 2.903737 1.105663 2.175458 3.940816 3.308386 4.328165 4.308360 5.382394 5.361637 4.636811 4.605344 5.844141 5.836807 6.427093 6.388805 5.841370 5.794962 6.635589 6.585575 4.254951 2.513600 4.564321 5.053147 4.343089 3.760039 3.921559 2.816035 0.000000 2.917146 3.426784 3.850063 2.186403 3.898180 2.903794 3.509057 1.107900 2.200997 4.634638 2.969084 4.345177 3.391102 5.493738 4.576428 4.804186 3.203040 5.814376 5.466089 6.722699 5.330982 6.182596 4.251192 7.024012 5.211385 4.933104 2.498244 4.146733 4.891136 3.703842 2.617022 4.327567 3.927865 1.797258 0.000000 2.115470 3.539844 2.910937 2.917233 2.760187 2.770270 2.178623 2.182562 1.110316 4.884613 2.711657 4.097534 2.583212 4.676092 3.033800 5.173393 3.037343 4.377576 3.709778 6.063001 3.720338 6.457256 3.765370 6.832300 4.050636 3.876414 3.884179 2.397985 3.842908 3.855325 2.423516 2.429814 3.072197 3.078311 2.445050 0.000000 6.206621 2.200281 2.820654 2.824544 2.847635 2.846203 4.293457 4.298779 4.838431 1.117256 7.232504 8.499097 7.554485 9.207299 8.106772 9.156764 7.588333 9.055076 8.593815 10.396204 8.575033 10.365385 8.130254 10.931569 8.596650 2.944892 2.954645 3.940441 2.541261 2.531105 3.938107 5.013581 4.666507 4.672138 5.001945 5.088556 0.000000 6.063518 2.116794 2.774713 3.438160 3.647017 4.008208 4.027249 4.560165 4.941089 1.104760 7.297195 8.340104 7.908498 8.939206 8.429429 8.925637 8.219829 8.864075 8.647605 9.971098 9.127475 9.980035 8.969200 10.457992 9.387803 2.473315 3.681727 4.650377 3.533923 4.073275 5.088614 4.762716 3.988932 4.577566 5.502811 5.499852 1.795941 0.000000 6.100236 2.118161 3.440392 2.772197 4.008758 3.638986 4.560407 4.031265 4.945013 1.104800 7.077078 8.208390 7.709310 9.061824 8.491399 8.608365 7.769019 9.188574 8.952865 10.124651 9.180283 9.742032 8.554055 10.443597 9.220237 3.683454 2.470664 5.087142 4.083817 3.514266 4.642496 5.514106 4.578038 3.993794 4.749472 5.501921 1.796880 1.784539 0.000000 2.122311 5.154269 5.231532 4.306220 5.536528 4.973575 4.186368 2.787284 2.775012 6.553875 1.110925 2.138010 2.138251 3.464640 3.469587 2.542505 2.538682 4.156007 4.159935 4.587900 4.589211 3.951968 3.947869 4.792112 4.789856 6.203195 4.750218 5.432864 6.631947 5.921133 4.528385 4.686221 4.347424 2.858794 2.369612 3.072389 7.074816 7.219556 6.734647 0.000000 3.631340 6.797828 7.025964 6.142520 7.598772 7.066857 5.853551 4.627330 4.701391 8.152148 2.694269 2.167535 3.858624 3.445828 4.968215 1.096756 4.341793 4.727407 5.276407 3.897351 6.187685 2.172820 5.691925 3.432617 6.498739 7.884070 6.416725 7.546383 8.687196 7.980289 6.714413 6.331172 5.653485 4.222132 4.313434 5.199309 8.847090 8.704367 8.177380 2.238606 0.000000 3.752833 5.981244 5.996176 4.739928 5.692710 4.831009 5.300238 3.630645 3.769225 7.227037 2.697586 3.844402 2.169148 4.945445 3.447588 4.327642 1.097590 5.260978 4.725957 6.161572 3.898114 5.671828 2.172816 6.473199 3.432757 7.067654 5.064069 5.452260 6.698924 5.588932 3.980490 5.696454 5.838903 4.205879 2.707518 3.404662 7.438201 8.086020 7.416008 2.232442 3.944592 0.000000 4.051150 7.786874 6.905305 7.735400 7.389737 7.931013 5.419315 6.536343 5.190615 9.194972 4.119003 3.480935 4.253872 2.166569 3.497175 4.616928 5.632583 1.099474 2.103825 2.612916 4.527462 4.845071 6.314060 4.016341 5.846102 7.295315 8.664896 6.730420 8.304245 9.026507 7.625525 4.821840 5.453989 6.670022 6.794130 5.228588 9.682096 9.360597 9.849488 5.190648 5.589207 6.357760 0.000000 4.115748 7.367837 6.289711 7.118853 6.278544 6.855951 5.058907 6.147893 4.712643 8.711536 4.127968 4.265730 3.483094 3.500324 2.169060 5.643409 4.621302 2.105030 1.099525 4.523355 2.621543 6.318478 4.853464 5.844375 4.025806 6.765042 8.109800 5.386362 7.113895 7.879591 6.382137 4.312885 5.557904 6.660780 6.282513 4.258958 8.938620 9.011431 9.474322 5.196360 6.372508 5.594503 2.344120 0.000000 5.004490 8.951374 8.372177 8.854884 9.057250 9.367305 6.824074 7.462766 6.424446 10.386521 4.746398 3.444089 5.296436 2.177134 5.007977 3.897884 6.580750 2.641364 3.958131 1.096922 6.165073 3.431899 7.478903 2.169336 7.299707 8.815059 9.625011 8.561507 10.048563 10.468139 9.067838 6.500728 6.577175 7.303702 7.623403 6.702839 11.038385 10.557022 10.859116 5.569857 4.994258 7.052604 2.327224 4.499249 0.000000 5.136300 7.922737 6.928617 7.311195 6.392055 6.678967 6.021687 6.496125 5.326032 9.178930 4.758102 5.313018 3.446173 5.015788 2.176922 6.599897 3.897583 3.964560 2.647104 6.169094 1.096978 7.493415 3.432740 7.307275 2.169851 7.578310 8.199192 5.403620 7.158174 7.548159 5.915740 5.444098 6.799992 7.267425 6.312666 4.468994 9.176161 9.689801 9.902166 5.572416 7.079809 4.995077 4.509345 2.337722 6.334289 0.000000 5.439536 8.823229 8.964490 8.407080 9.730046 9.392072 7.638065 6.901913 6.758236 10.168334 4.697551 3.455672 5.795114 3.952776 6.541466 2.178583 6.501093 5.414441 6.398333 3.434500 7.801287 1.095364 7.749346 2.184468 8.337024 9.668057 8.717052 9.619584 10.810599 10.348351 9.097989 7.952947 7.218898 6.351944 6.748383 7.318114 10.969818 10.553765 10.199053 4.612054 2.503786 6.274083 5.918131 7.406083 4.341167 8.504056 0.000000 5.601700 7.417588 7.158302 6.137681 6.337119 5.571117 6.693554 5.457295 5.347168 8.503871 4.704662 5.793783 3.459318 6.529508 3.954794 6.502624 2.179526 6.390262 5.416301 7.785680 3.435596 7.744553 1.095453 8.323982 2.184918 8.174595 6.509417 5.838998 7.144148 6.112561 4.482615 6.828879 7.500224 6.303333 4.613206 4.520329 8.404869 9.403418 8.828134 4.606526 6.291023 2.504081 7.400501 5.927280 8.485932 4.342072 8.417006 0.000000 5.952323 9.726060 9.511821 9.536571 10.327390 10.347483 8.016287 8.046381 7.427470 11.128617 5.453541 3.942494 6.346157 3.465255 6.561286 3.435838 7.396641 4.640872 5.899682 2.173920 7.800269 2.183326 8.491261 1.095545 8.675493 10.044540 10.084267 10.028258 11.375969 11.402189 10.069018 8.004501 7.581338 7.618421 8.084970 7.903273 11.911729 11.351709 11.371976 5.862786 4.342341 7.530497 4.684549 6.676845 2.498601 8.210101 2.522178 9.350337 0.000000 6.117535 8.255045 7.538610 7.273298 6.628063 6.429250 6.967869 6.644192 5.955969 9.373204 5.463165 6.356372 3.945500 6.561386 3.465899 7.411221 3.435672 5.900002 4.644899 7.797552 2.174077 8.501057 2.183646 8.676922 1.095593 8.368271 7.933439 5.778085 7.325632 7.060618 5.422594 6.696742 7.874599 7.562243 6.122147 4.940896 9.195256 10.106011 9.952361 5.860040 7.557664 4.342766 6.681150 4.694792 8.204090 2.498632 9.365438 2.522845 9.648023 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3325246 0.1543113 0.1266355</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= 289 289 289 289 290 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="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= 20100 NPrTT= 102075 LenC2= 17665 LenP2D= 55143.</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= 300 RedAO= T EigKep= 3.17D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 288 288 289 289 289 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">-1019.60959556266</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.75289797318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143302410519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.98441967976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231521706579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.98869070863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004271028874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99701273048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008322021853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99771646709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000703736609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99776093965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044472560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99777311509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012175436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99789648892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123373832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99791205481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015565888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99790985171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002203097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99791247475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002623035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99791249472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99791249594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99791249610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99791249608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1019.99791250</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.015579229444e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.748395112634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.524655542937e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      292250 IEndB=      292250 NGot=   939524096 MDV=   939338787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338787 LenY=   939248346</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.89059660e-01 -6.78594765e-01 -3.16527403e-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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001961571 0.006126052 0.012035475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011780996 -0.002806846 -0.000273678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004512325 0.005152795 0.001365745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003555401 0.004843056 0.001126682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003001602 -0.005323226 0.006171671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003553191 -0.002429369 -0.007244695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004635862 0.002077757 0.005504458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003119249 0.005520571 -0.003996303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001305607 0.004453987 0.005889628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008555122 0.007711194 0.001086857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001721147 0.004399562 0.000419422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004436340 -0.001709814 -0.019315661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002175525 0.009250130 -0.014881869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002281754 -0.006859887 0.011034448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001494387 0.001099419 0.013892222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001883752 -0.001579550 -0.003543216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000832310 0.002870755 -0.003688131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006121487 0.022196132 0.006650010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008973682 -0.021446604 -0.000890291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215859 0.001799860 0.005114101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001597999 -0.002764889 0.004272734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004628252 0.007779780 -0.006582365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124320 -0.006340771 -0.009378263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008680832 0.006436041 0.002046242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002817354 -0.010913217 -0.001032890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000414004 0.002692190 -0.003764309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000912483 0.001044224 0.004293810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002734356 -0.001664342 0.001604602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003231513 -0.000566599 0.000712207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003159612 -0.000174396 -0.000667845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002620329 -0.001048425 -0.002483444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001269826 -0.003729188 0.000126891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002638297 -0.003575451 -0.004531753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001799663 -0.003386529 0.002304328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000726494 -0.003505849 -0.004341860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003174045 -0.000996305 0.000414555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006019786 -0.008130058 -0.001417185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000466884 -0.000172852 0.001986732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000814720 0.000734101 -0.001891217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008599754 -0.003136983 -0.000475855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002915064 -0.000317028 -0.003831788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001934550 0.003406063 -0.003423400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002296318 -0.002837727 0.003223852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003015799 -0.000738352 0.004316674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001455587 -0.001115834 0.004568578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001338121 -0.001438349 0.004461838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001634648 0.003807550 -0.003250940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000547537 -0.002806413 -0.004574797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003972241 0.002814282 0.001096711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001333239 -0.004700645 -0.000238717</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022196132</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005384083</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01304453965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307198596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027446303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307118156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000804399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307222460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001043042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307223454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307223934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307223966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307223977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307223979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1020.01307224</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.014663307140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.708995852676e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.505410706623e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      292250 IEndB=      292250 NGot=   939524096 MDV=   939338787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338787 LenY=   939248346</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                     <array dataType="xsd:string" dictRef="x:label" size="300">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="300">-18.745257 -13.976334 -9.949727 -9.931721 -9.918987 -9.918525 -9.915866 -9.915299 -9.915074 -9.912526 -9.909448 -9.909103 -9.908185 -9.907692 -9.904828 -9.904487 -9.904453 -9.903762 -9.903694 -9.903449 -9.903046 -9.886969 -9.886056 -9.881064 -9.875836 -0.913253 -0.844180 -0.789540 -0.776451 -0.724926 -0.719387 -0.700891 -0.687546 -0.677581 -0.676393 -0.668161 -0.649058 -0.612291 -0.595562 -0.575680 -0.570745 -0.551084 -0.540551 -0.532140 -0.509912 -0.505389 -0.499096 -0.464880 -0.456930 -0.449869 -0.439071 -0.435432 -0.423993 -0.415252 -0.408048 -0.398933 -0.390482 -0.388541 -0.384545 -0.378358 -0.377108 -0.370234 -0.358360 -0.351251 -0.350530 -0.346502 -0.339529 -0.337878 -0.336459 -0.328391 -0.324588 -0.314339 -0.309456 -0.303942 -0.298787 -0.292471 -0.291323 -0.283080 -0.275586 -0.270060 -0.266245 -0.262111 -0.244061 -0.234903 -0.228853 -0.217836 -0.192943 -0.186597 -0.157340 -0.075384 -0.048568 -0.030359 -0.028907 0.027335 0.061738 0.078543 0.080552 0.092956 0.098419 0.101603 0.102978 0.103716 0.111774 0.114729 0.116447 0.119051 0.125417 0.128144 0.133678 0.135957 0.137476 0.138034 0.140316 0.143013 0.151830 0.157729 0.158253 0.164350 0.171465 0.172857 0.180578 0.184654 0.190925 0.193608 0.198529 0.203046 0.207337 0.210414 0.218036 0.221066 0.223398 0.226879 0.230625 0.233535 0.241197 0.244498 0.246969 0.253512 0.260114 0.268459 0.277603 0.278426 0.283214 0.284126 0.287705 0.291423 0.300978 0.308063 0.311893 0.314574 0.319324 0.325662 0.326620 0.333524 0.337737 0.341223 0.345559 0.349063 0.353468 0.357578 0.364843 0.367108 0.368012 0.371826 0.374817 0.375234 0.379199 0.381264 0.384084 0.396946 0.402280 0.402892 0.407829 0.409919 0.415494 0.420579 0.427197 0.431732 0.435993 0.440312 0.441438 0.451753 0.456418 0.459486 0.468653 0.474948 0.481951 0.489363 0.493872 0.505389 0.511849 0.515237 0.526157 0.537450 0.545542 0.547242 0.559491 0.563956 0.579774 0.583995 0.591248 0.595726 0.598789 0.612055 0.621540 0.625492 0.643004 0.654819 0.665981 0.690010 0.694403 0.705357 0.711776 0.720985 0.724621 0.746307 0.754043 0.766345 0.794525 0.828002 0.856349 0.869992 0.878829 0.891195 0.910583 0.914504 0.923135 0.927716 0.937413 0.942090 0.951911 0.961706 0.976243 0.980330 0.999086 1.003036 1.016059 1.022593 1.032645 1.041143 1.053063 1.068966 1.070435 1.080911 1.102568 1.107368 1.111647 1.119295 1.122520 1.141895 1.149139 1.180194 1.183438 1.194377 1.198981 1.202678 1.220729 1.233978 1.252802 1.253753 1.264259 1.296898 1.298432 1.311096 1.313655 1.376542 1.392240 1.424652 1.442873 1.484107 1.502943 1.519126 1.542736 1.563926 1.864411 22.289255 22.423745 22.467223 22.506174 22.569491 22.573545 22.581058 22.588540 22.594894 22.602493 22.607795 22.634760 22.676385 22.684651 22.689087 22.689816 22.699278 22.704417 22.725166 22.726065 22.764797 22.784493 22.802506 31.563192 41.607555</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="300">29.116809 22.048788 15.957029 15.959337 15.954053 15.958785 15.959001 15.953953 15.953512 15.953361 15.955352 15.955752 15.954239 15.954525 15.955334 15.953694 15.955713 15.954980 15.957404 15.954471 15.954250 15.957964 15.957890 15.955864 15.955750 2.401988 1.612114 1.516712 1.493759 1.530259 1.528202 1.587313 1.606749 1.443467 1.612477 1.528536 1.647389 1.538075 1.593596 1.535186 1.416466 1.351535 1.502147 1.514778 1.437002 1.382181 1.306831 1.272314 1.180360 1.190536 1.274530 1.181698 1.321527 1.175629 1.348604 1.148316 1.354342 1.181332 1.213682 1.245638 1.271328 1.277637 1.287494 1.381464 1.140290 1.106614 1.160010 1.309450 1.041116 1.174726 1.159321 1.327238 1.365933 1.364753 1.399223 1.411982 1.408898 1.272155 1.355700 1.168083 1.458023 1.355861 1.861169 1.152269 1.300404 1.230549 2.051271 1.442648 1.772965 1.401527 1.491408 1.448107 1.442775 1.544646 1.520457 1.627188 1.251404 1.090563 1.177853 1.238284 1.328442 1.211551 1.303838 1.340260 1.450063 1.443070 1.283426 1.424154 1.263302 1.201260 1.281098 1.267258 1.321426 1.239834 1.291274 1.362813 1.328250 1.266705 1.287297 1.287559 1.263529 1.453407 1.432299 1.432786 1.434890 1.506271 1.375684 1.477529 1.420825 1.295792 1.325661 1.324344 1.402543 1.128022 1.398975 1.431232 1.388113 1.207470 1.258246 1.247205 1.442821 1.468990 1.438781 1.569359 1.501309 1.380772 1.484044 1.535634 1.593162 1.521649 1.621378 1.590706 1.678136 1.772947 1.694974 1.717569 1.825929 1.739926 1.769566 1.909701 1.848812 1.760625 1.842034 1.687033 1.905018 1.655106 1.794788 1.874246 1.835121 1.883796 1.741008 2.180220 1.791519 1.899241 1.823571 2.005005 1.920685 1.960163 2.324362 2.059993 2.400227 2.162408 2.180339 1.747885 2.108194 2.110998 2.197240 2.174883 1.941327 1.984154 2.089184 1.834716 1.934488 1.902818 1.986640 1.888398 2.243632 1.904540 2.188872 2.188619 2.115141 2.030094 1.810391 1.775444 2.727235 2.906905 2.660823 1.861869 2.161832 2.258160 2.456061 2.309821 2.086277 2.606598 2.185184 1.623976 2.425897 2.345041 2.209134 2.491231 2.623765 2.317209 2.610587 2.868315 2.954689 2.937454 2.806116 2.864356 2.949558 2.963560 2.756329 2.835594 2.916387 2.966512 2.959573 2.868553 2.851262 3.065232 2.980151 2.967342 3.032387 2.833009 2.761244 2.907452 2.801551 2.807448 2.694236 2.762014 2.707918 2.717094 2.813396 2.762950 2.839102 2.672768 2.724439 2.834926 2.782409 2.844831 2.768491 2.788220 2.810380 2.855790 2.801137 3.036626 2.854973 3.196341 2.957715 2.919326 2.901549 3.113340 2.943999 3.052185 3.958370 3.380902 5.265220 57.411564 57.406268 57.416297 57.408697 57.406382 57.406419 57.401213 57.404503 57.396891 57.414569 57.410544 57.397568 57.409279 57.400218 57.387773 57.387102 57.385380 57.381348 57.393772 57.398372 57.393988 57.384645 57.387452 80.072556 105.841236</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.014663307140D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7197.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 22:13:13 2017</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 C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.263312 -0.075002 -0.126796 -0.142066 -0.487603 -0.488168 -0.510285 -0.485344 0.046880 -0.655208 -0.427917 0.425490 0.364318 0.310572 0.342460 -0.486959 -0.458795 -0.350091 -0.357193 -0.407598 -0.418539 -0.241351 -0.238856 -0.250876 -0.251829 0.228494 0.224796 0.216705 0.234350 0.234728 0.216077 0.206270 0.240222 0.236840 0.193620 0.223963 0.199472 0.228427 0.227380 0.188380 0.240243 0.239667 0.216240 0.215871 0.246974 0.250226 0.230578 0.231248 0.231301 0.231994</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-9.91853 -9.91587 -9.91530 -9.91507 -9.91253 -9.90945 -9.90910 -9.90819 -9.90769 -9.90483 -9.90449 -9.90445 -9.90376 -9.90369 -9.90345 -9.90305 -9.88697 -9.88606 -9.88106 -9.87584 -0.91325 -0.84418 -0.78954 -0.77645 -0.72493 -0.71939 -0.70089 -0.68755 -0.67758 -0.67639 -0.66816 -0.64906 -0.61229 -0.59556 -0.57568 -0.57075 -0.55108 -0.54055 -0.53214 -0.50991 -0.50539 -0.49910 -0.46488 -0.45693 -0.44987 -0.43907 -0.43543 -0.42399 -0.41525 -0.40805 -0.39893 -0.39048 -0.38854 -0.38455 -0.37836 -0.37711 -0.37023 -0.35836 -0.35125 -0.35053 -0.34650 -0.33953 -0.33788 -0.33646 -0.32839 -0.32459 -0.31434 -0.30946 -0.30394 -0.29879 -0.29247 -0.29132 -0.28308 -0.27559 -0.27006 -0.26625 -0.26211 -0.24406 -0.23490 -0.22885 -0.21784 -0.19294 -0.18660 -0.15734</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.07538 -0.04857 -0.03036 -0.02891 0.02734 0.06174 0.07854 0.08055 0.09296 0.09842 0.10160 0.10298 0.10372 0.11177 0.11473 0.11645 0.11905 0.12542 0.12814 0.13368 0.13596 0.13748 0.13803 0.14032 0.14301 0.15183 0.15773 0.15825 0.16435 0.17147 0.17286 0.18058 0.18465 0.19093 0.19361 0.19853 0.20305 0.20734 0.21041 0.21804 0.22107 0.22340 0.22688 0.23063 0.23353 0.24120 0.24450 0.24697 0.25351 0.26011 0.26846 0.27760 0.27843 0.28321 0.28413 0.28770 0.29142 0.30098 0.30806 0.31189 0.31457 0.31932 0.32566 0.32662 0.33352 0.33774 0.34122 0.34556 0.34906 0.35347 0.35758 0.36484 0.36711 0.36801 0.37183 0.37482 0.37523 0.37920 0.38126 0.38408 0.39695 0.40228 0.40289 0.40783 0.40992 0.41549 0.42058 0.42720 0.43173 0.43599 0.44031 0.44144 0.45175 0.45642 0.45949 0.46865 0.47495 0.48195 0.48936 0.49387 0.50539 0.51185 0.51524 0.52616 0.53745 0.54554 0.54724 0.55949 0.56396 0.57977 0.58399 0.59125 0.59573 0.59879 0.61205 0.62154 0.62549 0.64300 0.65482 0.66598 0.69001 0.69440 0.70536 0.71178 0.72098 0.72462 0.74631 0.75404 0.76634 0.79452 0.82800 0.85635 0.86999 0.87883 0.89120 0.91058 0.91450 0.92313 0.92772 0.93741 0.94209 0.95191 0.96171 0.97624 0.98033 0.99909 1.00304 1.01606 1.02259 1.03264 1.04114 1.05306 1.06897 1.07044 1.08091 1.10257 1.10737 1.11165 1.11930 1.12252 1.14189 1.14914 1.18019 1.18344 1.19438 1.19898 1.20268 1.22073 1.23398 1.25280 1.25375 1.26426 1.29690 1.29843 1.31110 1.31365 1.37654 1.39224 1.42465 1.44287 1.48411 1.50294 1.51913 1.54274 1.56393 1.86441 22.28926 22.42375 22.46722 22.50617 22.56949 22.57354 22.58106 22.58854 22.59489 22.60249 22.60780 22.63476 22.67639 22.68465 22.68909 22.68982 22.69928 22.70442 22.72517 22.72606 22.76480 22.78449 22.80251 31.56319 41.60756</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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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">25  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">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="300">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="300">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="300">1.13244 0.85925 0.94541 0.94259 0.97221 1.25077 1.17110 0.21039 0.41904 0.36372 1.15951 0.83071 0.83925 0.78154 0.92753 1.16164 0.89199 0.07191 0.35564 0.04094 1.17443 0.81404 0.73182 0.58910 0.88130 0.82289 0.86483 0.07900 0.06529 0.11140 1.17443 0.81400 0.73071 0.60245 0.87331 0.84222 0.85233 0.07224 0.08881 0.10161 1.17433 0.81423 0.72401 0.62791 0.92397 0.87709 0.84658 0.24914 0.13679 0.11153 1.17433 0.81422 0.72357 0.62929 0.92359 0.86790 0.85601 0.24587 0.12530 0.12576 1.17428 0.81409 0.72517 0.64814 0.85752 0.93334 0.87842 0.06595 0.24425 0.16556 1.17428 0.81410 0.72451 0.64000 0.85970 0.92209 0.88566 0.06516 0.21199 0.16849 1.17444 0.81399 0.74186 0.54868 0.74095 0.90487 0.89596 -0.01966 0.11759 0.02911 1.17429 0.81429 0.73463 0.69016 0.79639 0.93363 0.94652 0.09879 0.21673 0.24260 1.17438 0.81380 0.72967 0.73362 0.81721 0.89552 0.86011 0.05977 0.15014 0.16852 1.17438 0.81376 0.75575 0.41303 0.85860 0.85037 0.87634 -0.08164 0.02786 -0.09357 1.17439 0.81376 0.75375 0.42368 0.78642 0.89582 0.90155 0.17217 -0.14402 -0.12811 1.17437 0.81381 0.75639 0.45894 0.85223 0.86919 0.87803 -0.03354 0.03658 -0.18167 1.17437 0.81382 0.75599 0.45182 0.78518 0.91935 0.89451 0.16406 -0.17514 -0.19438 1.17439 0.81398 0.75374 0.55360 0.86039 0.85544 0.89897 0.18914 0.13547 0.22510 1.17439 0.81397 0.75308 0.54904 0.77608 0.92466 0.91277 0.25808 0.11216 0.16172 1.17440 0.81395 0.75189 0.57125 0.79562 0.90040 0.90838 0.24705 0.09994 0.12153 1.17438 0.81397 0.74961 0.56984 0.79025 0.92388 0.89594 0.23366 0.15710 0.08247 1.17439 0.81399 0.75316 0.55971 0.84756 0.85810 0.90263 0.16595 0.13299 0.20794 1.17439 0.81400 0.75260 0.56678 0.77321 0.91596 0.91954 0.25028 0.08906 0.17664 1.17441 0.81413 0.75489 0.52866 0.84416 0.87029 0.89032 0.10171 0.17586 0.08807 1.17441 0.81413 0.75427 0.53193 0.77147 0.91785 0.91645 0.22902 0.01668 0.12084 1.17441 0.81413 0.75369 0.53940 0.85718 0.86708 0.88329 0.18154 0.14601 0.03472 1.17441 0.81413 0.75342 0.54297 0.76874 0.93925 0.89928 0.21989 0.14061 -0.00213 0.52026 0.24923 0.52002 0.25458 0.51463 0.26881 0.51672 0.25449 0.51676 0.25396 0.51433 0.26822 0.51343 0.27688 0.50944 0.25668 0.50916 0.26014 0.51623 0.29252 0.51964 0.26408 0.51231 0.29429 0.51323 0.25920 0.51334 0.26062 0.51929 0.29752 0.51689 0.25038 0.51622 0.25485 0.51671 0.27698 0.51675 0.27458 0.51662 0.24792 0.51651 0.24446 0.51606 0.25562 0.51593 0.25471 0.51619 0.25471 0.51602 0.25500</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 C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.266932 -0.060664 -0.134104 -0.152106 -0.485581 -0.485833 -0.506726 -0.465989 0.052203 -0.648024 -0.402728 0.405114 0.350577 0.375675 0.410421 -0.460220 -0.435968 -0.384404 -0.391104 -0.416437 -0.432474 -0.242507 -0.247051 -0.251443 -0.250571 0.230508 0.225404 0.216560 0.228798 0.229280 0.217454 0.209696 0.233881 0.230700 0.191254 0.216282 0.193398 0.227571 0.226033 0.183192 0.232724 0.228927 0.206301 0.208665 0.235467 0.239023 0.228320 0.229363 0.229099 0.228978</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.05049858e-01 -7.03748039e-01 -3.14592227e-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">0.7754 -1.7887 -0.7996</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1072</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.2549 -142.1135 -136.7488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.8245 -5.6409 -3.7978</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1175 -2.7411 2.6236 -6.8245 -5.6409 -3.7978</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.6905 -46.0003 20.1649 -63.4292 27.7310 37.7977 -24.9789 -7.6858 -8.3577 4.7668</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7591.6063 -3035.1312 -1283.9353 174.0070 -64.5623 284.1903 -182.4374 -1.8384 -152.9390 -1767.9989 -1465.7417 -706.2774 -57.0298 15.8390 107.5940</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">-1020.0130722</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.796E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.009E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.0873648,-2.0379617,1.9505969,-5.0738744,-4.1938618,-2.8236014</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H25N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3050499 -0.703748 -0.3145922</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.16410875"
                        y3="0.87512525"
                        z3="0.33974897">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000068405 0.000074404 0.000076124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015019 0.000005271 -0.000002122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002560 0.000001133 -0.000014067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024545 0.000016827 -0.000008263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003001 -0.000013760 0.000030861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001071 -0.000034317 -0.000033448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000892 0.000005728 -0.000000158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000024186 0.000021538 -0.000024353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010277 -0.000059649 -0.000002179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004197 0.000016622 -0.000009177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000062971 -0.000031638 -0.000080603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000046396 -0.000061029 -0.000005171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012046 0.000041319 0.000006574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000033198 0.000031681 0.000001778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003597 -0.000039039 -0.000019739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000038481 0.000020006 0.000014891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007527 -0.000018670 -0.000001321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005689 0.000003878 0.000018767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009956 -0.000010417 0.000016569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016679 -0.000030886 0.000011347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007822 0.000033986 0.000015523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002068 -0.000004795 0.000004272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012628 0.000000507 0.000003431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000511 0.000016343 -0.000003127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012128 -0.000011149 -0.000018976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006256 0.000000633 0.000001705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001736 0.000005037 -0.000000534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000680 0.000003622 -0.000011847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005184 0.000014902 -0.000011484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004456 0.000011421 0.000001392</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
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                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
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                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2521999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H25NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-11,18-20,23H,12-15H2,1H3">
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            </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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202337</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H25NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="0.16803"/>
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                        x3="3.77142"
                        y3="0.18944"
                        z3="1.27184"/>
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                        x3="3.73435"
                        y3="0.37474"
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                        id="a5"
                        x3="3.97327"
                        y3="-1.29115"
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                        x3="2.27416"
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                        z3="1.44477"/>
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                        z3="-1.10297"/>
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                        x3="1.4860"
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                        id="a10"
                        x3="5.79322"
                        y3="1.13642"
                        z3="0.15131"/>
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                        id="a11"
                        x3="-0.86003"
                        y3="0.53173"
                        z3="-0.6859"/>
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                        id="a12"
                        x3="-2.08114"
                        y3="1.35838"
                        z3="-0.32862"/>
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                        id="a13"
                        x3="-1.09814"
                        y3="-0.97127"
                        z3="-0.78148"/>
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                        id="a14"
                        x3="-2.79064"
                        y3="1.16905"
                        z3="0.90026"/>
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                        x3="-1.55285"
                        y3="-1.74643"
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                        x3="-2.02756"
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                        x3="-3.82412"
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                        x3="-1.58026"
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                        id="a22"
                        x3="-3.5109"
                        y3="3.29561"
                        z3="-0.8672"/>
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                        x3="-0.82897"
                        y3="-3.03566"
                        z3="-2.11215"/>
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                        x3="-4.18864"
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                        z3="0.36565"/>
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                        id="a25"
                        x3="-1.22898"
                        y3="-3.81007"
                        z3="-0.99692"/>
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                        x3="4.3148"
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                        z3="2.21061"/>
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                        x3="4.24541"
                        y3="0.73085"
                        z3="-1.95057"/>
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                        x3="1.83206"
                        y3="-0.01172"
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                        x3="2.14082"
                        y3="1.84605"
                        z3="-1.14732"/>
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                        x3="1.78263"
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                        z3="-2.02229"/>
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                        x3="1.33786"
                        y3="-0.86428"
                        z3="0.07143"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.32305"
                        y3="0.15615"
                        z3="0.07009"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.13488"
                        y3="1.63019"
                        z3="1.07865"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.10872"
                        y3="1.76516"
                        z3="-0.70059"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.4948"
                        y3="0.87397"
                        z3="-1.67769"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.90439"
                        y3="2.55372"
                        z3="-2.1281"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.41845"
                        y3="-1.03016"
                        z3="-2.84055"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.95067"
                        y3="0.24028"
                        z3="2.85111"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.04994"
                        y3="-1.88487"
                        z3="2.44209"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.35892"
                        y3="1.96793"
                        z3="2.18174"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.91283"
                        y3="-3.76669"
                        z3="1.0619"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.78125"
                        y3="4.10729"
                        z3="-1.55124"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.5579"
                        y3="-3.52105"
                        z3="-3.05604"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.99268"
                        y3="3.83236"
                        z3="0.64381"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.27073"
                        y3="-4.90249"
                        z3="-1.06902"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
               </bondArray>
               <formula concise="C 23 H 25 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2521999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H25NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-11,18-20,23H,12-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,24,25,22,23,20,21,16,17,18,19,5,6,7,8,14,15,3,4,9,12,13,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,21.3,22.3/rA:50ONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s2;s1;s11;s11;s12;s13;s12;s13;s14;s15s18;s14;s15;s16;s17;s20s22;s21s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28125.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=000202337-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">000202337</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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000301 0.000065 0.058818 0.020672</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.119939e-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">2168.9087207479</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">700</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.164109"
                                 y3="0.875125"
                                 z3="0.339749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.314476"
                                 y3="1.049063"
                                 z3="0.168032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.771422"
                                 y3="0.189443"
                                 z3="1.271836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.734347"
                                 y3="0.374741"
                                 z3="-1.038475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.973267"
                                 y3="-1.291146"
                                 z3="0.772164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.953566"
                                 y3="-1.165643"
                                 z3="-0.789747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.274159"
                                 y3="0.544144"
                                 z3="1.444772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.229527"
                                 y3="0.744842"
                                 z3="-1.102968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.486001"
                                 y3="0.232776"
                                 z3="0.156974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.793215"
                                 y3="1.136424"
                                 z3="0.151314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.860028"
                                 y3="0.531726"
                                 z3="-0.685902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.08114"
                                 y3="1.358379"
                                 z3="-0.328621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.098142"
                                 y3="-0.971269"
                                 z3="-0.78148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.790637"
                                 y3="1.169047"
                                 z3="0.900261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.552845"
                                 y3="-1.746425"
                                 z3="0.335297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.461159"
                                 y3="2.411431"
                                 z3="-1.193952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.758659"
                                 y3="-1.631828"
                                 z3="-1.987927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.557088"
                                 y3="0.067173"
                                 z3="1.839196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.027557"
                                 y3="-1.177516"
                                 z3="1.600595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.82412"
                                 y3="2.096379"
                                 z3="1.232675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.580257"
                                 y3="-3.168134"
                                 z3="0.204872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.5109"
                                 y3="3.29561"
                                 z3="-0.867201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.828965"
                                 y3="-3.035663"
                                 z3="-2.112146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.188642"
                                 y3="3.142163"
                                 z3="0.365647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.228976"
                                 y3="-3.810071"
                                 z3="-0.996918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.314804"
                                 y3="0.395985"
                                 z3="2.21061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.24541"
                                 y3="0.730854"
                                 z3="-1.950574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.178661"
                                 y3="-1.95891"
                                 z3="1.150114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.938626"
                                 y3="-1.694762"
                                 z3="1.126273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.912242"
                                 y3="-1.496886"
                                 z3="-1.227452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.154226"
                                 y3="-1.773376"
                                 z3="-1.250602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.83206"
                                 y3="-0.011721"
                                 z3="2.292444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.188482"
                                 y3="1.624226"
                                 z3="1.659559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.140817"
                                 y3="1.846047"
                                 z3="-1.147322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.782633"
                                 y3="0.317562"
                                 z3="-2.022294">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.337855"
                                 y3="-0.864283"
                                 z3="0.071431">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.323045"
                                 y3="0.156147"
                                 z3="0.070087">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.134884"
                                 y3="1.630191"
                                 z3="1.078649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.108722"
                                 y3="1.765155"
                                 z3="-0.700587">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.494803"
                                 y3="0.873973"
                                 z3="-1.677685">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.904386"
                                 y3="2.553722"
                                 z3="-2.128099">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.418449"
                                 y3="-1.03016"
                                 z3="-2.840545">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.950672"
                                 y3="0.240283"
                                 z3="2.851109">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.049936"
                                 y3="-1.88487"
                                 z3="2.442085">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.358916"
                                 y3="1.967931"
                                 z3="2.181744">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.912829"
                                 y3="-3.766685"
                                 z3="1.061897">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.781246"
                                 y3="4.107291"
                                 z3="-1.55124">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.557898"
                                 y3="-3.521051"
                                 z3="-3.056041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.992679"
                                 y3="3.83236"
                                 z3="0.643805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.270725"
                                 y3="-4.902491"
                                 z3="-1.069021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2521999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H25NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-11,18-20,23H,12-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,24,25,22,23,20,21,16,17,18,19,5,6,7,8,14,15,3,4,9,12,13,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,21.3,22.3/rA:50ONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s2;s1;s11;s11;s12;s13;s12;s13;s14;s15s18;s14;s15;s16;s17;s20s22;s21s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.997711 5.062432 6.046201 6.267872 6.454533 6.711580 6.681770 6.947480 2.516640 4.249956 3.752180 4.343198 5.049261 4.576614 1.789945 0.000000 2.657338 2.662730 3.354927 2.171618 4.109048 3.533298 2.903736 1.105662 2.175458 3.940816 3.308386 4.328165 4.308360 5.382394 5.361637 4.636811 4.605344 5.844142 5.836808 6.427093 6.388805 5.841370 5.794962 6.635589 6.585575 4.254951 2.513599 4.564321 5.053147 4.343089 3.760038 3.921559 2.816036 0.000000 2.917146 3.426784 3.850063 2.186403 3.898181 2.903794 3.509057 1.107900 2.200997 4.634639 2.969085 4.345178 3.391101 5.493738 4.576428 4.804187 3.203040 5.814377 5.466089 6.722700 5.330982 6.182597 4.251192 7.024013 5.211386 4.933104 2.498244 4.146733 4.891136 3.703842 2.617021 4.327567 3.927865 1.797259 0.000000 2.115470 3.539844 2.910938 2.917233 2.760188 2.770269 2.178623 2.182562 1.110317 4.884613 2.711657 4.097535 2.583212 4.676092 3.033801 5.173394 3.037343 4.377577 3.709778 6.063002 3.720338 6.457257 3.765370 6.832301 4.050637 3.876414 3.884178 2.397985 3.842908 3.855324 2.423515 2.429815 3.072197 3.078311 2.445050 0.000000 6.206621 2.200282 2.820654 2.824544 2.847635 2.846203 4.293458 4.298780 4.838431 1.117256 7.232504 8.499097 7.554485 9.207299 8.106772 9.156765 7.588334 9.055077 8.593816 10.396205 8.575033 10.365385 8.130255 10.931569 8.596651 2.944893 2.954645 3.940441 2.541261 2.531105 3.938108 5.013581 4.666507 4.672138 5.001945 5.088556 0.000000 6.063518 2.116794 2.774712 3.438160 3.647017 4.008209 4.027250 4.560165 4.941090 1.104760 7.297195 8.340104 7.908498 8.939206 8.429430 8.925638 8.219829 8.864075 8.647606 9.971099 9.127476 9.980035 8.969201 10.457993 9.387804 2.473316 3.681727 4.650377 3.533923 4.073275 5.088615 4.762716 3.988932 4.577566 5.502811 5.499852 1.795942 0.000000 6.100236 2.118161 3.440391 2.772197 4.008758 3.638987 4.560406 4.031266 4.945012 1.104800 7.077078 8.208390 7.709309 9.061824 8.491399 8.608365 7.769019 9.188575 8.952865 10.124651 9.180283 9.742032 8.554055 10.443597 9.220237 3.683454 2.470663 5.087142 4.083818 3.514266 4.642496 5.514106 4.578038 3.993793 4.749472 5.501920 1.796880 1.784539 0.000000 2.122312 5.154269 5.231532 4.306220 5.536529 4.973576 4.186368 2.787283 2.775012 6.553876 1.110926 2.138010 2.138251 3.464640 3.469587 2.542505 2.538682 4.156007 4.159935 4.587900 4.589211 3.951968 3.947870 4.792112 4.789856 6.203195 4.750218 5.432864 6.631948 5.921133 4.528385 4.686221 4.347424 2.858794 2.369612 3.072389 7.074817 7.219556 6.734647 0.000000 3.631340 6.797828 7.025964 6.142520 7.598772 7.066857 5.853550 4.627329 4.701391 8.152148 2.694269 2.167535 3.858623 3.445828 4.968215 1.096756 4.341793 4.727407 5.276407 3.897351 6.187685 2.172820 5.691925 3.432617 6.498739 7.884069 6.416725 7.546383 8.687196 7.980289 6.714412 6.331171 5.653484 4.222132 4.313434 5.199309 8.847090 8.704367 8.177379 2.238605 0.000000 3.752833 5.981244 5.996176 4.739928 5.692710 4.831009 5.300237 3.630645 3.769225 7.227038 2.697585 3.844401 2.169147 4.945444 3.447588 4.327642 1.097590 5.260978 4.725957 6.161571 3.898114 5.671827 2.172816 6.473199 3.432757 7.067655 5.064069 5.452260 6.698925 5.588933 3.980489 5.696454 5.838903 4.205878 2.707518 3.404662 7.438202 8.086020 7.416008 2.232442 3.944591 0.000000 4.051150 7.786874 6.905305 7.735401 7.389737 7.931013 5.419315 6.536342 5.190615 9.194973 4.119002 3.480935 4.253872 2.166569 3.497176 4.616928 5.632583 1.099474 2.103825 2.612916 4.527462 4.845070 6.314061 4.016341 5.846103 7.295315 8.664896 6.730420 8.304245 9.026507 7.625525 4.821840 5.453989 6.670022 6.794130 5.228589 9.682096 9.360598 9.849487 5.190648 5.589206 6.357759 0.000000 4.115748 7.367837 6.289711 7.118853 6.278544 6.855951 5.058907 6.147893 4.712643 8.711536 4.127968 4.265730 3.483095 3.500324 2.169060 5.643410 4.621302 2.105030 1.099525 4.523356 2.621543 6.318478 4.853464 5.844375 4.025806 6.765042 8.109799 5.386362 7.113895 7.879591 6.382137 4.312884 5.557903 6.660780 6.282513 4.258958 8.938620 9.011431 9.474322 5.196360 6.372509 5.594503 2.344121 0.000000 5.004491 8.951373 8.372177 8.854884 9.057250 9.367305 6.824074 7.462765 6.424446 10.386521 4.746398 3.444089 5.296437 2.177134 5.007978 3.897884 6.580750 2.641364 3.958132 1.096922 6.165074 3.431899 7.478904 2.169337 7.299707 8.815059 9.625011 8.561507 10.048563 10.468140 9.067838 6.500728 6.577175 7.303702 7.623403 6.702839 11.038385 10.557023 10.859116 5.569857 4.994258 7.052604 2.327223 4.499249 0.000000 5.136299 7.922736 6.928617 7.311195 6.392055 6.678967 6.021687 6.496124 5.326032 9.178930 4.758101 5.313017 3.446172 5.015787 2.176921 6.599897 3.897582 3.964559 2.647103 6.169094 1.096977 7.493414 3.432740 7.307275 2.169852 7.578310 8.199192 5.403619 7.158173 7.548159 5.915740 5.444097 6.799991 7.267424 6.312666 4.468994 9.176160 9.689801 9.902166 5.572415 7.079809 4.995077 4.509345 2.337722 6.334289 0.000000 5.439537 8.823229 8.964490 8.407080 9.730046 9.392072 7.638065 6.901913 6.758236 10.168335 4.697551 3.455673 5.795114 3.952776 6.541466 2.178583 6.501093 5.414441 6.398334 3.434500 7.801288 1.095364 7.749346 2.184468 8.337024 9.668057 8.717052 9.619585 10.810600 10.348351 9.097989 7.952947 7.218898 6.351945 6.748384 7.318115 10.969819 10.553766 10.199053 4.612054 2.503786 6.274083 5.918132 7.406083 4.341167 8.504056 0.000000 5.601700 7.417588 7.158303 6.137682 6.337120 5.571117 6.693555 5.457296 5.347168 8.503872 4.704662 5.793783 3.459318 6.529508 3.954793 6.502624 2.179527 6.390263 5.416301 7.785680 3.435596 7.744553 1.095453 8.323982 2.184918 8.174595 6.509418 5.838998 7.144149 6.112562 4.482616 6.828879 7.500224 6.303333 4.613206 4.520329 8.404870 9.403419 8.828135 4.606526 6.291023 2.504081 7.400501 5.927281 8.485933 4.342072 8.417007 0.000000 5.952323 9.726060 9.511821 9.536571 10.327390 10.347483 8.016286 8.046381 7.427470 11.128618 5.453541 3.942493 6.346157 3.465255 6.561286 3.435838 7.396640 4.640872 5.899682 2.173920 7.800269 2.183325 8.491261 1.095545 8.675493 10.044540 10.084266 10.028258 11.375969 11.402190 10.069018 8.004501 7.581338 7.618421 8.084970 7.903273 11.911730 11.351709 11.371976 5.862786 4.342340 7.530496 4.684549 6.676846 2.498601 8.210101 2.522178 9.350337 0.000000 6.117534 8.255045 7.538611 7.273297 6.628064 6.429249 6.967868 6.644192 5.955969 9.373204 5.463165 6.356371 3.945500 6.561385 3.465899 7.411221 3.435671 5.900001 4.644899 7.797552 2.174076 8.501057 2.183646 8.676922 1.095593 8.368271 7.933439 5.778085 7.325632 7.060618 5.422594 6.696742 7.874598 7.562243 6.122147 4.940895 9.195256 10.106011 9.952361 5.860040 7.557664 4.342766 6.681150 4.694792 8.204090 2.498632 9.365438 2.522845 9.648022 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H25NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.150706"
                                 y3="-0.862749"
                                 z3="0.23958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.937721"
                                 y3="-1.583385"
                                 z3="0.014338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.500502"
                                 y3="-0.851873"
                                 z3="1.249638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.4773"
                                 y3="-0.643657"
                                 z3="-1.058902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.914224"
                                 y3="0.648283"
                                 z3="1.002812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.903818"
                                 y3="0.788076"
                                 z3="-0.557975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.965794"
                                 y3="-1.017844"
                                 z3="1.370645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.937003"
                                 y3="-0.784151"
                                 z3="-1.174509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.250419"
                                 y3="-0.389869"
                                 z3="0.158022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.390115"
                                 y3="-1.872313"
                                 z3="-0.026314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.099751"
                                 y3="-0.214128"
                                 z3="-0.707702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.429612"
                                 y3="-0.909986"
                                 z3="-0.485507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.125421"
                                 y3="1.302166"
                                 z3="-0.54952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.126742"
                                 y3="-0.830335"
                                 z3="0.762311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.487093"
                                 y3="1.936738"
                                 z3="0.6839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.937287"
                                 y3="-1.74109"
                                 z3="-1.511987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.677164"
                                 y3="2.100074"
                                 z3="-1.630959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.758577"
                                 y3="0.056643"
                                 z3="1.870461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.057538"
                                 y3="1.237394"
                                 z3="1.839538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.284359"
                                 y3="-1.646532"
                                 z3="0.941968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.314813"
                                 y3="3.350061"
                                 z3="0.792791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.10492"
                                 y3="-2.511952"
                                 z3="-1.330606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.549942"
                                 y3="3.500905"
                                 z3="-1.518654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.775652"
                                 y3="-2.472423"
                                 z3="-0.085073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.857536"
                                 y3="4.127369"
                                 z3="-0.287241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.993968"
                                 y3="-1.285349"
                                 z3="2.137224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.949431"
                                 y3="-0.911055"
                                 z3="-2.02094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.213628"
                                 y3="1.348249"
                                 z3="1.492063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.920087"
                                 y3="0.848673"
                                 z3="1.413057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.906463"
                                 y3="1.050332"
                                 z3="-0.940455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.204444"
                                 y3="1.569493"
                                 z3="-0.905732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.590752"
                                 y3="-0.554376"
                                 z3="2.302056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.727491"
                                 y3="-2.095914"
                                 z3="1.402686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.697165"
                                 y3="-1.839354"
                                 z3="-1.401474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.569368"
                                 y3="-0.151899"
                                 z3="-2.006702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.257355"
                                 y3="0.715937"
                                 z3="0.257758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.052102"
                                 y3="-0.975866"
                                 z3="0.05379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.6442"
                                 y3="-2.556109"
                                 z3="0.803359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.629772"
                                 y3="-2.388536"
                                 z3="-0.973236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.768751"
                                 y3="-0.43439"
                                 z3="-1.745045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.38986"
                                 y3="-1.802479"
                                 z3="-2.460369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.409281"
                                 y3="1.60694"
                                 z3="-2.574231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.189486"
                                 y3="-0.225555"
                                 z3="2.841813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.99586"
                                 y3="1.791175"
                                 z3="2.787418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.812198"
                                 y3="-1.604203"
                                 z3="1.902609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.57564"
                                 y3="3.838353"
                                 z3="1.739839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.473594"
                                 y3="-3.152875"
                                 z3="-2.138764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.198185"
                                 y3="4.093737"
                                 z3="-2.370025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.672259"
                                 y3="-3.080151"
                                 z3="0.079184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.746118"
                                 y3="5.211561"
                                 z3="-0.175718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 25 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2521999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H25NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-11,18-20,23H,12-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,24,25,22,23,20,21,16,17,18,19,5,6,7,8,14,15,3,4,9,12,13,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,21.3,22.3/rA:50ONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s1s7s8;s2;s1;s11;s11;s12;s13;s12;s13;s14;s15s18;s14;s15;s16;s17;s20s22;s21s23;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3325246 0.1543113 0.1266355</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= 20100 NPrTT= 102075 LenC2= 17665 LenP2D= 55143.</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= 300 RedAO= T EigKep= 3.17D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 289 289 289 289 290 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">-1019.65282346713</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.78581844483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132994977709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1019.99815983378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212341388943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.00286630339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004706469611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01218395293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009317649546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01302916566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000845212724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307471318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045547524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01308926675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014553571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01306364651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025620245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307808487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014438363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307606188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002022989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307847056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002408677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307849049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307849115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307849139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307849135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1020.01307849135</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">-1020.01307849</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.014663209311e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.708995850915e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.505410842365e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      292750 IEndB=      292750 NGot=   939524096 MDV=   939338287</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338287 LenY=   939247846</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 939523292 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.88D-14 1.00D-09 XBig12= 4.90D+02 1.06D+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="12">150 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 8.89D+01 1.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 3.97D-01 3.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.09D-04 8.12D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.15D-08 1.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.12D-12 1.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.06D-15 3.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 697 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 257.91 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">263.191 -55.652 282.525 16.738 8.478 228.005</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">407.905 -143.373 559.160 53.300 24.970 488.812</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">PT10097.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 22:55:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.74526 -13.97633 -9.94973 -9.93172 -9.91898 -9.91852 -9.91586 -9.91530 -9.91508 -9.91253 -9.90944 -9.90909 -9.90818 -9.90768 -9.90483 -9.90450 -9.90445 -9.90377 -9.90369 -9.90345 -9.90305 -9.88697 -9.88605 -9.88107 -9.87583 -0.91325 -0.84418 -0.78954 -0.77645 -0.72492 -0.71939 -0.70089 -0.68755 -0.67758 -0.67639 -0.66816 -0.64906 -0.61229 -0.59556 -0.57568 -0.57074 -0.55108 -0.54055 -0.53214 -0.50991 -0.50539 -0.49909 -0.46488 -0.45693 -0.44987 -0.43907 -0.43543 -0.42399 -0.41525 -0.40805 -0.39893 -0.39048 -0.38854 -0.38454 -0.37836 -0.37711 -0.37024 -0.35836 -0.35125 -0.35053 -0.34650 -0.33953 -0.33788 -0.33646 -0.32839 -0.32459 -0.31434 -0.30945 -0.30394 -0.29879 -0.29247 -0.29132 -0.28308 -0.27559 -0.27006 -0.26624 -0.26211 -0.24406 -0.23490 -0.22885 -0.21784 -0.19295 -0.18660 -0.15734</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.07538 -0.04857 -0.03037 -0.02891 0.02734 0.06173 0.07854 0.08055 0.09295 0.09842 0.10160 0.10298 0.10372 0.11178 0.11473 0.11645 0.11906 0.12542 0.12814 0.13368 0.13597 0.13748 0.13803 0.14031 0.14302 0.15183 0.15772 0.15826 0.16436 0.17147 0.17285 0.18058 0.18466 0.19093 0.19361 0.19853 0.20303 0.20735 0.21042 0.21805 0.22107 0.22340 0.22688 0.23064 0.23352 0.24120 0.24449 0.24697 0.25351 0.26011 0.26845 0.27761 0.27844 0.28321 0.28412 0.28771 0.29144 0.30098 0.30806 0.31189 0.31458 0.31932 0.32567 0.32664 0.33354 0.33774 0.34123 0.34557 0.34906 0.35348 0.35759 0.36484 0.36711 0.36804 0.37182 0.37484 0.37523 0.37919 0.38126 0.38408 0.39695 0.40227 0.40290 0.40784 0.40992 0.41550 0.42060 0.42717 0.43173 0.43600 0.44032 0.44145 0.45175 0.45641 0.45949 0.46865 0.47494 0.48195 0.48938 0.49388 0.50540 0.51179 0.51525 0.52616 0.53746 0.54557 0.54723 0.55947 0.56397 0.57974 0.58400 0.59125 0.59567 0.59881 0.61204 0.62156 0.62550 0.64301 0.65483 0.66592 0.68999 0.69437 0.70537 0.71182 0.72097 0.72461 0.74632 0.75402 0.76633 0.79456 0.82798 0.85635 0.86998 0.87880 0.89118 0.91057 0.91451 0.92314 0.92771 0.93742 0.94209 0.95187 0.96171 0.97623 0.98033 0.99908 1.00307 1.01605 1.02259 1.03268 1.04115 1.05306 1.06897 1.07041 1.08091 1.10258 1.10735 1.11165 1.11931 1.12250 1.14187 1.14914 1.18019 1.18340 1.19439 1.19897 1.20267 1.22071 1.23399 1.25280 1.25376 1.26426 1.29691 1.29841 1.31111 1.31367 1.37656 1.39224 1.42466 1.44288 1.48410 1.50295 1.51910 1.54276 1.56393 1.86441 22.28926 22.42375 22.46723 22.50617 22.56949 22.57355 22.58106 22.58854 22.59490 22.60250 22.60780 22.63476 22.67639 22.68465 22.68909 22.68982 22.69928 22.70442 22.72517 22.72607 22.76479 22.78449 22.80250 31.56319 41.60755</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 C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.266954 -0.060663 -0.134141 -0.152152 -0.485447 -0.485802 -0.506679 -0.465938 0.052177 -0.647980 -0.402833 0.405104 0.350398 0.375474 0.410592 -0.460213 -0.436103 -0.384225 -0.391096 -0.416333 -0.432519 -0.242545 -0.246967 -0.251449 -0.250571 0.230522 0.225384 0.216535 0.228751 0.229259 0.217444 0.209690 0.233875 0.230692 0.191265 0.216345 0.193387 0.227558 0.226029 0.183292 0.232691 0.229003 0.206264 0.208634 0.235455 0.239065 0.228315 0.229316 0.229103 0.228988</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.266954 -0.060663 0.096381 0.073232 -0.040162 -0.039099 -0.063115 -0.043981 0.268522 -0.001006 -0.219540 0.405104 0.350398 0.375474 0.410592 -0.227522 -0.207100 -0.177961 -0.182461 -0.180878 -0.193454 -0.014230 -0.017650 -0.022346 -0.021583</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.04993893e-01 6.96837032e-01 -1.94846897e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.63190941e+02 -5.56518512e+01 2.82525377e+02 1.67378940e+01 8.47810400e+00 2.28005100e+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">-3.1413 -0.0006 -0.0002 0.0007 8.0333 8.4482 26.7178 35.3279 41.2203</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">26.2272 35.1540 41.1829 55.3790 90.1786 102.1348 112.1689 156.3945 185.8019 191.0019 210.2688 217.2358 233.3299 267.3367 280.3205 287.9020 324.5897 329.2178 350.0537 366.4590 388.9789 390.1805 430.2735 452.9724 472.5652 477.7568 497.5629 526.6368 533.2044 565.8805 588.5891 602.2946 625.9002 657.6323 692.9299 707.4559 715.7798 727.1671 739.3284 752.1255 760.9573 772.2583 773.7678 783.8412 810.5968 818.6701 824.0968 837.2229 855.4833 864.2310 878.8082 884.3782 901.7508 911.1310 922.6876 951.5580 955.3487 959.9689 974.4367 977.7491 980.4611 987.2730 990.8012 994.2814 1037.3725 1040.9748 1043.2365 1047.0213 1068.4770 1106.2283 1107.5880 1110.5178 1115.5986 1127.3059 1146.3382 1154.9824 1163.4580 1173.9736 1175.3494 1187.6069 1193.7783 1203.5614 1221.9316 1225.0908 1232.6332 1241.4947 1245.8642 1246.5297 1251.3174 1270.9959 1283.0977 1286.6207 1294.8390 1310.0142 1315.6569 1320.2200 1347.2729 1354.9210 1357.5036 1372.3665 1387.0770 1390.7905 1421.7116 1426.0606 1428.0536 1445.7195 1456.2956 1458.8060 1465.1086 1465.5366 1481.4970 1482.4374 1487.0304 1495.2569 1566.9895 1578.6547 1604.9576 1609.8965 1636.7278 2879.4000 2951.8802 2963.1435 2982.4457 2999.5578 3004.6601 3012.3941 3021.0651 3033.8846 3045.1913 3052.0779 3056.6282 3072.7510 3076.2709 3078.2198 3081.7254 3109.0623 3111.5156 3117.7020 3119.6634 3123.0073 3138.7456 3140.3627 3160.5521 3161.6674</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">4.3145 3.6696 4.4844 4.8316 3.9294 4.1408 4.6789 3.8971 2.6654 2.2761 1.1163 3.9435 3.6574 4.3437 3.3785 2.3683 4.9491 4.8436 2.4728 2.6364 3.5250 3.3788 3.7952 3.0758 3.5414 3.3037 3.4385 5.1727 4.4035 3.3646 3.1662 3.2842 5.7973 6.0020 4.4992 5.0581 3.6973 1.7386 4.3983 2.2192 2.4254 1.9717 1.9734 1.9749 1.6011 2.5843 2.9278 2.2809 3.4693 1.5884 2.0310 1.8414 2.7247 4.2882 3.7918 1.4331 1.4410 2.0911 2.7428 1.8149 1.3332 1.3429 1.3406 3.6682 2.0475 2.6225 1.7027 2.2389 2.0487 1.6311 2.3725 1.3549 1.7992 1.9951 1.3122 2.0027 2.1232 1.1483 1.0745 2.0919 1.4943 1.5631 1.6823 1.4225 2.3669 1.5979 1.3800 1.3930 1.3846 1.3854 1.3965 1.5066 1.6148 1.3364 1.3121 1.2719 1.4580 1.5280 1.6390 1.4112 4.7476 2.8601 1.8025 2.1153 1.1682 1.0893 2.1954 1.0995 1.0585 1.0719 2.4792 1.0525 1.0883 2.8249 6.9028 6.5574 6.0710 6.1572 7.1419 1.0536 1.0833 1.0827 1.0621 1.0593 1.0612 1.0632 1.0752 1.0866 1.0883 1.1031 1.1011 1.1029 1.1005 1.1041 1.0835 1.0942 1.0873 1.0860 1.0881 1.0890 1.0927 1.0934 1.1005 1.1006</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0017 0.0027 0.0045 0.0087 0.0188 0.0254 0.0347 0.0562 0.0542 0.0489 0.0291 0.1096 0.1173 0.1829 0.1564 0.1157 0.3072 0.3093 0.1785 0.2086 0.3142 0.3031 0.4140 0.3718 0.4660 0.4443 0.5016 0.8453 0.7376 0.6348 0.6463 0.7019 1.3381 1.5294 1.2728 1.4915 1.1161 0.5417 1.4165 0.7397 0.8275 0.6928 0.6961 0.7149 0.6198 1.0205 1.1715 0.9420 1.4960 0.6990 0.9242 0.8485 1.3054 2.0974 1.9020 0.7645 0.7749 1.1354 1.5344 1.0223 0.7551 0.7712 0.7754 2.1366 1.2982 1.6743 1.0918 1.4461 1.3780 1.1760 1.7148 0.9845 1.3193 1.4938 1.0160 1.5740 1.6934 0.9325 0.8746 1.7383 1.2547 1.3340 1.4799 1.2579 2.1188 1.4511 1.2620 1.2753 1.2773 1.3186 1.3546 1.4694 1.5951 1.3513 1.3382 1.3062 1.5593 1.6527 1.7795 1.5660 5.3817 3.2595 2.1466 2.5346 1.4036 1.3414 2.7433 1.3786 1.3387 1.3564 3.2060 1.3628 1.4179 3.7213 9.9864 9.6284 9.2138 9.4022 11.2724 5.1467 5.5617 5.6008 5.5660 5.6152 5.6447 5.6845 5.7818 5.8925 5.9459 6.0540 6.0614 6.1356 6.1363 6.1640 6.0629 6.2316 6.2020 6.2195 6.2395 6.2580 6.3423 6.3532 6.4767 6.4822</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.4037 0.1216 0.0774 0.4091 0.2312 0.2935 0.6767 0.3288 0.4007 0.1826 0.0361 2.2246 2.6160 7.3506 1.4534 1.4829 1.9082 1.9083 1.3171 4.0126 2.2316 0.4145 1.2670 10.5772 6.4562 3.3834 0.6300 0.4568 0.3988 0.6647 0.5375 10.4205 11.9654 10.2067 5.1124 0.8760 10.6362 24.9656 0.6914 7.4454 36.1320 16.2990 9.9356 47.4695 71.7809 2.2699 16.0588 4.4845 4.6243 0.3436 1.4042 2.7190 9.3154 2.7572 34.9105 0.9066 3.5243 2.7155 27.2026 0.3791 1.0719 0.1515 0.8608 140.0244 50.7759 2.1938 18.7541 7.5959 21.8275 4.7435 4.9308 1.1499 0.9959 22.3686 3.5925 1.5058 5.7727 0.2859 0.0108 4.1527 0.6834 9.7479 4.0469 4.9450 3.2907 1.9068 1.9749 0.7905 0.7445 0.3931 2.4453 20.2210 16.8675 4.7114 1.0638 22.8320 9.2459 5.5164 6.3853 7.0106 3.1486 2.5539 1.4207 6.9233 4.6825 5.6854 4.0051 4.6758 11.7428 12.1596 4.0655 1.9997 25.0196 15.3111 1.4355 0.2068 2.2453 1.5273 1.9886 116.6434 26.9517 22.4394 38.7719 16.6175 17.5365 38.4582 54.1971 78.0775 18.3818 6.9409 14.0441 29.5205 34.3788 81.5570 0.3522 25.4106 11.7768 12.0721 7.0677 1.6155 22.1158 33.4124 45.4398 31.5230</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H25N1O1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3050064 -0.7038827 -0.3147817</array>
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      </module>
   </module>
</module>
