<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209480</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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="2.44592"
                        y3="1.05851"
                        z3="1.56231"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.01399"
                        y3="0.00856"
                        z3="1.8980"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.95906"
                        y3="-1.38391"
                        z3="0.20656"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.26146"
                        y3="-0.13426"
                        z3="-0.22418"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.21449"
                        y3="1.03845"
                        z3="0.14348"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.13326"
                        y3="-0.00445"
                        z3="0.47356"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.54728"
                        y3="0.90008"
                        z3="-0.61087"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.18052"
                        y3="-0.48141"
                        z3="-0.40332"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.17259"
                        y3="-1.62191"
                        z3="-0.63437"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.00552"
                        y3="-1.21868"
                        z3="0.16607"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.85433"
                        y3="1.28151"
                        z3="0.06265"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.49851"
                        y3="-1.43488"
                        z3="-1.12855"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.66046"
                        y3="1.92392"
                        z3="1.0138"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.30654"
                        y3="-2.13369"
                        z3="1.18473"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.75451"
                        y3="1.81528"
                        z3="-1.2291"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.28115"
                        y3="-2.56055"
                        z3="-1.39991"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.3506"
                        y3="3.09145"
                        z3="0.6797"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.09127"
                        y3="-3.25672"
                        z3="0.91001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.44663"
                        y3="2.9837"
                        z3="-1.56184"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.57792"
                        y3="-3.47351"
                        z3="-0.38275"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.24424"
                        y3="3.62449"
                        z3="-0.60901"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.08649"
                        y3="-0.10789"
                        z3="-1.33349"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.73915"
                        y3="2.0298"
                        z3="-0.03364"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.24418"
                        y3="1.68557"
                        z3="-0.25565"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.38835"
                        y3="1.09421"
                        z3="-1.6875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.32214"
                        y3="-2.1876"
                        z3="0.16158"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.04857"
                        y3="-0.60717"
                        z3="-1.07637"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5802"
                        y3="-0.55045"
                        z3="0.62918"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.94345"
                        y3="-1.71484"
                        z3="-1.71766"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.61822"
                        y3="-2.58908"
                        z3="-0.31387"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.80288"
                        y3="0.17302"
                        z3="1.8485"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.7870"
                        y3="0.59971"
                        z3="2.1620"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.28983"
                        y3="-0.72278"
                        z3="-1.92466"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.74033"
                        y3="1.49863"
                        z3="2.01864"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.92385"
                        y3="-1.95431"
                        z3="2.19484"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.14096"
                        y3="1.32646"
                        z3="-1.9840"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.66515"
                        y3="-2.72304"
                        z3="-2.40517"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.97335"
                        y3="3.58473"
                        z3="1.42426"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.32503"
                        y3="-3.96134"
                        z3="1.70625"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.36458"
                        y3="3.39411"
                        z3="-2.5664"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.18958"
                        y3="-4.34773"
                        z3="-0.59621"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.78196"
                        y3="4.53387"
                        z3="-0.86958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C 18 H 21 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</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/C18H21NO2/c20-16-12-7-13-19-17(16)18(21,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17,19-21H,7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,8,12,14,13,15,7,9,10,11,5,4,6,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:42OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s7;s7;s3;s8;s8;s9;s9;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-13491.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=000209480.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">000209480</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 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 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="42">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 31 6 32 4 9 26 5 6 22 7 23 10 11 8 24 25 9 27 28 29 30 12 14 13 15 16 33 17 34 18 35 19 36 20 37 21 38 20 39 21 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4377 0.9967 1.4321 1.0083 1.4946 1.4955 1.0265 1.5552 1.5649 1.1233 1.5377 1.1136 1.5264 1.5305 1.5338 1.1085 1.1055 1.5395 1.1056 1.1093 1.1112 1.1121 1.4021 1.402 1.4026 1.4013 1.3976 1.0883 1.3968 1.0941 1.3973 1.095 1.3982 1.0887 1.3986 1.0883 1.3986 1.0888 1.3982 1.0886 1.3981 1.0883 1.0881 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">5 6 4 4 9 3 3 3 5 5 6 1 1 1 4 4 7 2 2 2 4 4 10 5 5 5 8 8 24 7 7 7 9 9 27 3 3 3 8 8 29 6 6 12 6 6 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">31 32 9 26 26 5 6 22 6 22 22 4 7 23 7 23 23 4 10 11 10 11 11 8 24 25 24 25 25 9 27 28 27 28 28 8 29 30 29 30 30 12 14 14 13 15 15 16 33 33 17 34 34 18 35 35 19 36 36 20 37 37 21 38 38 20 39 39 21 40 40 18 41 41 19 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">109.1848 110.1557 110.4722 110.6343 110.7486 106.0401 110.9064 112.1438 112.2224 108.1315 107.4301 110.027 110.2343 102.3127 110.3233 111.8445 111.8426 110.647 105.4482 107.9299 110.7021 111.7082 110.1862 111.8701 108.9008 109.7159 109.5911 110.4449 106.143 112.1258 110.1347 109.3147 109.7805 109.2366 106.0606 109.2075 113.2155 107.5492 110.0773 109.7963 106.9097 120.6388 119.7037 119.6548 118.265 122.2757 119.4474 120.0248 120.4725 119.4955 120.3057 119.1279 120.5664 120.1504 119.2307 120.6182 120.1616 120.5523 119.286 120.2229 119.8144 119.9618 120.0909 119.8488 120.0602 120.1228 119.801 120.076 120.2138 119.8347 119.9514 119.8236 120.0698 120.106 119.779 120.1045 120.1164</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">31 31 31 32 32 32 9 9 9 26 26 26 4 4 4 26 26 26 3 3 3 6 6 6 22 22 22 3 3 3 5 5 5 22 22 22 1 1 1 4 4 4 23 23 23 2 2 4 4 11 11 2 2 4 4 10 10 5 5 5 24 24 24 25 25 25 7 7 7 27 27 27 28 28 28 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 10 10 33 33 11 11 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">5 5 5 6 6 6 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">4 7 23 4 10 11 5 6 22 5 6 22 8 29 30 8 29 30 1 7 23 1 7 23 1 7 23 2 10 11 2 10 11 2 10 11 8 24 25 8 24 25 8 24 25 12 14 12 14 12 14 13 15 13 15 13 15 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 3 29 30 16 33 16 33 18 35 18 35 17 34 17 34 19 36 19 36 20 37 20 37 21 38 21 38 20 39 20 39 21 40 21 40 18 41 18 41 19 42 19 42 16 41 16 41 17 42 17 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">56.0854 -65.8083 175.0927 43.2937 163.0337 -79.2108 -67.7468 170.1748 50.0663 169.2522 47.1737 -72.9347 64.1576 -58.8658 -176.7433 -172.9079 64.0687 -53.8088 -60.6551 61.1857 -173.65 60.5798 -177.5794 -52.4152 178.8913 -59.2678 65.8964 58.7966 -57.7354 179.0689 -59.6003 -176.1323 60.672 -178.3258 65.1422 -58.0535 68.703 -52.5845 -168.3625 -53.0152 -174.3027 69.9194 -178.1806 60.532 -55.246 171.5139 -9.0927 -68.7825 110.6108 55.289 -125.3176 -24.0289 157.2345 -145.8801 35.3833 90.6319 -88.1047 48.6921 171.251 -72.5982 169.5799 -67.8612 48.2896 -73.8278 48.7311 164.882 -53.0235 71.8501 -170.7179 -175.7831 -50.9094 66.5225 68.3116 -166.8147 -49.3827 179.138 -1.846 -0.2557 178.7603 -179.2539 1.0317 0.1455 -179.5689 -179.2359 0.7885 -0.4625 179.5619 179.1521 -0.7353 0.43 -179.4574 0.126 179.7702 -178.8997 0.7446 0.2001 -179.925 -179.8247 0.0502 0.0953 -179.7419 179.8057 -0.0315 -0.136 179.9446 179.7528 -0.1666 0.1152 179.8448 -179.5285 0.201 0.0975 179.9854 -179.7771 0.1108 -0.2258 -179.9552 179.611 -0.1185 -0.1295 179.9826 179.7898 -0.0981</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14196 NPrTT= 72135 LenC2= 12979 LenP2D= 41899.</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= 252 RedAO= T EigKep= 8.36D-04 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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 12 out of a maximum of 252</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="120">0.00381 0.00428 0.00476 0.00589 0.00790 0.00901 0.01076 0.01401 0.01437 0.01659 0.02058 0.02069 0.02085 0.02092 0.02096 0.02106 0.02107 0.02109 0.02110 0.02112 0.02113 0.02114 0.02115 0.02118 0.02120 0.02127 0.02414 0.02880 0.03487 0.04146 0.04252 0.04514 0.04736 0.04923 0.05165 0.05839 0.06293 0.06506 0.06951 0.07378 0.07568 0.07919 0.08106 0.08188 0.08739 0.08785 0.09581 0.10122 0.12091 0.12649 0.13360 0.15748 0.15877 0.15984 0.15999 0.15999 0.16000 0.16000 0.16001 0.16011 0.16034 0.16073 0.16773 0.17034 0.17868 0.19844 0.21757 0.22000 0.22002 0.22024 0.22057 0.23427 0.23740 0.24338 0.24928 0.26983 0.27525 0.28280 0.28361 0.28898 0.30047 0.30818 0.31499 0.32050 0.32268 0.32393 0.32497 0.32681 0.32817 0.33084 0.33137 0.33774 0.34325 0.34746 0.34944 0.34966 0.35010 0.35015 0.35032 0.35048 0.35090 0.35407 0.37587 0.40783 0.41674 0.41689 0.42074 0.42169 0.42820 0.43243 0.44179 0.45463 0.45593 0.45755 0.45834 0.45931 0.46052 0.46207 0.47427 0.47823</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.90988628D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00142620 0.00000093</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="244">2.81053 1.91533 2.77333 1.90367 2.80683 2.80726 1.94336 2.94621 2.96813 2.10475 2.92181 2.08088 2.92582 2.93218 2.93407 2.08772 2.09687 2.92542 2.08994 2.09125 2.11213 2.08763 2.68080 2.67697 2.68031 2.68159 2.66762 2.07086 2.66606 2.06736 2.67307 2.06614 2.67217 2.07176 2.67406 2.07119 2.67322 2.07125 2.67046 2.07145 2.66888 2.07143 2.07104 2.07086 1.77110 1.86508 1.94355 1.96848 1.99510 1.80885 1.95477 1.93083 1.99246 1.89927 1.87728 1.85797 1.93258 1.84936 1.90883 1.96166 1.95066 1.91903 1.86223 1.90799 1.90335 1.94569 1.92371 1.94180 1.90927 1.89247 1.92273 1.92183 1.87423 1.94944 1.92111 1.90708 1.91468 1.90145 1.86816 1.90877 1.94190 1.90194 1.90819 1.92179 1.88114 2.10772 2.09808 2.07704 2.05482 2.16127 2.06650 2.10435 2.09659 2.08193 2.11005 2.06262 2.11044 2.10125 2.06289 2.11885 2.10821 2.10902 2.06591 2.09841 2.08976 2.09495 2.09979 2.08933 2.09407 2.10079 2.08811 2.09428 2.09964 2.08810 2.09545 2.08447 2.09814 2.10053 2.08215 2.10124 2.09979 0.74358 -1.32958 2.83527 0.64922 2.71100 -1.49210 -1.23746 2.88984 0.79569 2.77558 0.61969 -1.47446 1.12709 -0.98271 -3.05451 -2.89994 1.27345 -0.79835 -0.95342 1.13523 -2.97071 1.17755 -3.01699 -0.83974 -3.00866 -0.92001 1.25724 1.03006 -1.00613 -3.13420 -1.01872 -3.05491 1.10021 -3.12796 1.11903 -1.00904 1.06784 -1.06047 -3.09938 -0.97426 -3.10256 1.14171 3.12529 0.99698 -1.04193 2.98034 -0.18993 -1.23081 1.88210 0.91050 -2.25978 -0.50902 2.67023 -2.63435 0.54490 1.53258 -1.57135 0.83310 2.96447 -1.27197 2.95357 -1.19824 0.84850 -1.26561 0.86577 2.91251 -0.87868 1.25148 -2.96810 -3.01375 -0.88358 1.18002 1.22967 -2.92334 -0.85974 3.10190 -0.06685 -0.01135 3.10308 -3.10858 0.05390 0.00484 -3.11587 -3.10441 0.05020 0.00162 -3.12695 3.10769 -0.04331 0.00399 3.13618 0.00795 3.13800 -3.10670 0.02335 -0.00396 3.14011 3.12425 -0.01486 0.00511 -3.13350 3.12513 -0.01348 -0.00731 3.13372 -3.13973 0.00130 0.00207 3.13467 -3.12794 0.00466 0.00067 -3.13787 3.13978 0.00124 -0.00857 -3.14115 3.13003 -0.00255 0.00491 -3.13974 -3.13612 0.00241</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000103 0.000020 0.006807 0.001426</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">-2.748395e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 31 6 32 4 9 26 5 6 22 7 23 10 11 8 24 25 9 27 28 29 30 12 14 13 15 16 33 17 34 18 35 19 36 20 37 21 38 20 39 21 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4873 1.0136 1.4676 1.0074 1.4853 1.4855 1.0284 1.5591 1.5707 1.1138 1.5462 1.1012 1.5483 1.5516 1.5526 1.1048 1.1096 1.5481 1.1059 1.1066 1.1177 1.1047 1.4186 1.4166 1.4184 1.419 1.4116 1.0959 1.4108 1.094 1.4145 1.0934 1.4141 1.0963 1.4151 1.096 1.4146 1.0961 1.4131 1.0962 1.4123 1.0962 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">5 6 4 4 9 3 3 3 5 5 6 1 1 1 4 4 7 2 2 2 4 4 10 5 5 5 8 8 24 7 7 7 9 9 27 3 3 3 8 8 29 6 6 12 6 6 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">31 32 9 26 26 5 6 22 6 22 22 4 7 23 7 23 23 4 10 11 10 11 11 8 24 25 24 25 25 9 27 28 27 28 28 8 29 30 29 30 30 12 14 14 13 15 15 16 33 33 17 34 34 18 35 35 19 36 36 20 37 37 21 38 38 20 39 39 21 40 40 18 41 41 19 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">101.4764 106.8612 111.3574 112.7855 114.3109 103.6397 112.0001 110.6284 114.1596 108.8202 107.5603 106.4536 110.7287 105.9606 109.3682 112.3951 111.7647 109.9521 106.6981 109.32 109.0538 111.4799 110.2207 111.2572 109.3932 108.4306 110.1645 110.1126 107.3854 111.6949 110.0714 109.2679 109.7032 108.9449 107.0374 109.3644 111.2627 108.9732 109.3314 110.1104 107.7816 120.7632 120.2113 119.0055 117.7326 123.8314 118.402 120.5704 120.1257 119.2859 120.897 118.1796 120.9191 120.3927 118.1948 121.4014 120.7917 120.8381 118.3681 120.23 119.7346 120.0321 120.3091 119.7096 119.9812 120.3662 119.6402 119.9934 120.3003 119.6395 120.0602 119.4314 120.2148 120.3518 119.2987 120.3922 120.3089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">31 31 31 32 32 32 9 9 9 26 26 26 4 4 4 26 26 26 3 3 3 6 6 6 22 22 22 3 3 3 5 5 5 22 22 22 1 1 1 4 4 4 23 23 23 2 2 4 4 11 11 2 2 4 4 10 10 5 5 5 24 24 24 25 25 25 7 7 7 27 27 27 28 28 28 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 10 10 33 33 11 11 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">5 5 5 6 6 6 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">4 7 23 4 10 11 5 6 22 5 6 22 8 29 30 8 29 30 1 7 23 1 7 23 1 7 23 2 10 11 2 10 11 2 10 11 8 24 25 8 24 25 8 24 25 12 14 12 14 12 14 13 15 13 15 13 15 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 3 29 30 16 33 16 33 18 35 18 35 17 34 17 34 19 36 19 36 20 37 20 37 21 38 21 38 20 39 20 39 21 40 21 40 18 41 18 41 19 42 19 42 16 41 16 41 17 42 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">42.6042 -76.1791 162.449 37.1977 155.3289 -85.491 -70.9011 165.5758 45.5896 159.029 35.5058 -84.4804 64.5773 -56.305 -175.0105 -166.1544 72.9634 -45.7422 -54.627 65.0437 -170.2091 67.4688 -172.8605 -48.1134 -172.3833 -52.7126 72.0346 59.018 -57.6471 -179.5764 -58.3683 -175.0334 63.0372 -179.2191 64.1158 -57.8136 61.1827 -60.7604 -177.5816 -55.8207 -177.7638 65.415 179.0659 57.1229 -59.6984 170.7608 -10.8824 -70.5202 107.8365 52.1676 -129.4757 -29.1649 152.9928 -150.9372 31.2205 87.8105 -90.0318 47.7329 169.8518 -72.8787 169.2272 -68.6539 48.6156 -72.5139 49.605 166.8745 -50.3448 71.7047 -170.0597 -172.675 -50.6255 67.6102 70.4552 -167.4953 -49.2597 177.726 -3.8305 -0.6503 177.7932 -178.1083 3.0882 0.2771 -178.5263 -177.8695 2.8764 0.0929 -179.1612 178.0574 -2.4812 0.2287 179.69 0.4558 179.7943 -178.0007 1.3378 -0.227 179.9149 179.0066 -0.8515 0.2925 -179.5365 179.0569 -0.7721 -0.4189 179.5491 -179.8933 0.0747 0.1188 179.6033 -179.2177 0.2668 0.0384 -179.7865 179.8961 0.0712 -0.491 -179.9748 179.3374 -0.1463 0.2811 -179.8938 -179.6867</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.445924"
                                 y3="1.058511"
                                 z3="1.562306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.013988"
                                 y3="0.008558"
                                 z3="1.897998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.95906"
                                 y3="-1.383909"
                                 z3="0.206563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.261455"
                                 y3="-0.134257"
                                 z3="-0.224184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.214494"
                                 y3="1.038448"
                                 z3="0.143475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.133256"
                                 y3="-0.00445"
                                 z3="0.473564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.547282"
                                 y3="0.900081"
                                 z3="-0.610873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.180523"
                                 y3="-0.481406"
                                 z3="-0.403321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.172585"
                                 y3="-1.621906"
                                 z3="-0.634367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.005523"
                                 y3="-1.218678"
                                 z3="0.166066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.854329"
                                 y3="1.281511"
                                 z3="0.062653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.498505"
                                 y3="-1.434883"
                                 z3="-1.128555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.660457"
                                 y3="1.92392"
                                 z3="1.013799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.306538"
                                 y3="-2.133686"
                                 z3="1.184734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.75451"
                                 y3="1.815281"
                                 z3="-1.229102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.281148"
                                 y3="-2.560546"
                                 z3="-1.399909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.350596"
                                 y3="3.091451"
                                 z3="0.679698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.091271"
                                 y3="-3.256717"
                                 z3="0.910012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.446628"
                                 y3="2.983696"
                                 z3="-1.561835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.577921"
                                 y3="-3.473511"
                                 z3="-0.382748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.244235"
                                 y3="3.624491"
                                 z3="-0.609005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.086489"
                                 y3="-0.107885"
                                 z3="-1.333492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.739146"
                                 y3="2.029795"
                                 z3="-0.03364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.244179"
                                 y3="1.68557"
                                 z3="-0.255649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.388349"
                                 y3="1.094207"
                                 z3="-1.687502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.322137"
                                 y3="-2.187599"
                                 z3="0.161576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.04857"
                                 y3="-0.607167"
                                 z3="-1.076369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.580202"
                                 y3="-0.550449"
                                 z3="0.629176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.943448"
                                 y3="-1.714838"
                                 z3="-1.717661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.618223"
                                 y3="-2.589076"
                                 z3="-0.313874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.802876"
                                 y3="0.173023"
                                 z3="1.848496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.786996"
                                 y3="0.599709"
                                 z3="2.161997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.289831"
                                 y3="-0.722781"
                                 z3="-1.924656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.740329"
                                 y3="1.498633"
                                 z3="2.018642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.923854"
                                 y3="-1.954307"
                                 z3="2.194837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.140961"
                                 y3="1.326463"
                                 z3="-1.983995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.665152"
                                 y3="-2.723043"
                                 z3="-2.40517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.973348"
                                 y3="3.584728"
                                 z3="1.424255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.325027"
                                 y3="-3.961337"
                                 z3="1.706252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.364576"
                                 y3="3.39411"
                                 z3="-2.566403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.189578"
                                 y3="-4.347729"
                                 z3="-0.596207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.781955"
                                 y3="4.533872"
                                 z3="-0.869583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO2/c20-16-12-7-13-19-17(16)18(21,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17,19-21H,7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,8,12,14,13,15,7,9,10,11,5,4,6,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:42OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s7;s7;s3;s8;s8;s9;s9;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.670094 0.000000 2.835576 2.929714 0.000000 2.453000 2.465812 1.494599 0.000000 1.437722 2.996874 2.436604 1.555215 0.000000 2.994564 1.432083 2.520314 1.564903 2.590082 0.000000 2.441474 4.424185 2.899528 2.538580 1.537696 3.942149 0.000000 3.040373 4.784992 2.474140 2.945091 2.544447 4.427765 1.533812 0.000000 3.540910 4.364404 1.495476 2.456373 2.932654 3.843470 2.549778 1.539500 0.000000 4.364351 2.354803 2.969460 2.543119 3.932383 1.526353 5.081418 5.269046 4.273157 0.000000 3.631853 2.396430 3.878187 2.561878 3.079495 1.530519 4.469150 5.354880 5.013153 2.506890 0.000000 5.386675 3.678475 3.706736 3.182278 4.639158 2.544961 5.583907 5.804002 4.700881 1.402077 3.035249 0.000000 4.232276 2.693360 4.969333 3.782362 4.069001 2.518493 5.550527 6.473860 6.216722 3.320167 1.402573 3.987163 0.000000 4.941017 2.615673 3.490432 3.546457 4.852249 2.532982 5.998960 5.946410 4.861439 1.401975 3.623138 2.424146 4.076597 0.000000 4.313634 3.692369 4.433894 2.979039 3.361907 2.568355 4.441308 5.505564 5.252622 3.348792 1.401251 3.335746 2.421394 4.661081 0.000000 6.649624 4.769081 4.684505 4.451881 5.962012 3.828442 6.824157 6.860700 5.586618 2.424893 4.351586 1.397598 5.130466 2.795077 4.637635 0.000000 5.283791 4.071823 6.231038 4.926369 5.034124 3.813619 6.422822 7.522882 7.378891 4.544255 2.428053 4.948084 1.396798 5.352306 2.796358 6.022845 0.000000 6.295460 4.008772 4.517459 4.719844 6.129897 3.821197 7.168357 6.983022 5.724150 2.426089 4.779493 2.797536 5.199555 1.397311 5.664618 2.420009 6.357636 0.000000 5.349631 4.791168 5.813941 4.341043 4.482844 3.846662 5.494080 6.709241 6.588543 4.565103 2.426358 4.440075 2.793338 5.809549 1.398189 5.609034 2.419347 6.743022 0.000000 7.039991 4.903529 5.029704 5.090832 6.603175 4.329439 7.529838 7.391189 6.046493 2.803195 5.077340 2.424329 5.650163 2.422508 5.657956 1.398641 6.654261 1.398233 6.660750 0.000000 5.770306 4.945665 6.589151 5.154235 5.209041 4.335597 6.400319 7.627464 7.541039 5.058797 2.805801 5.140361 2.422030 6.103555 2.424261 6.235509 1.398642 7.048534 1.398099 7.109442 0.000000 3.405024 3.406809 2.182060 1.123331 2.183554 2.182642 2.755663 3.252350 2.670736 2.803400 2.765215 2.912922 4.145325 4.021431 2.664346 4.166646 5.109035 5.004659 4.003336 5.065496 5.054625 0.000000 1.997491 3.285239 3.429203 2.224324 1.113595 2.810925 2.208802 3.521806 3.968695 4.257425 2.700984 4.866746 3.558882 5.300491 2.773710 6.253054 4.285085 6.596195 3.659845 7.003236 4.329137 2.585585 0.000000 2.632847 5.034390 3.854492 3.494196 2.167415 4.748669 1.108532 2.172934 3.497304 6.014306 5.124389 6.593755 6.044256 6.889984 5.094245 7.868845 6.807528 8.119291 5.981349 8.554140 6.781135 3.788038 2.538300 0.000000 3.383887 5.041900 3.430949 2.859039 2.175666 4.275389 1.105475 2.181563 2.921116 5.300119 4.593304 5.530828 5.785836 6.380517 4.230054 6.751528 6.521358 7.463501 5.192587 7.626455 6.268293 2.620860 2.516040 1.769847 0.000000 3.709740 3.090230 1.026456 2.090145 3.347239 2.642280 3.883518 3.376474 2.092293 2.521275 4.096525 3.191714 5.150412 2.821292 4.719057 3.944742 6.451805 3.654384 6.113796 4.142501 6.862448 2.572153 4.242454 4.869686 4.296344 0.000000 4.063355 5.879880 3.434285 3.910512 3.496864 5.442139 2.177693 1.105584 2.178160 6.210445 6.301483 6.599396 7.469019 6.915941 6.290256 7.592439 8.456430 7.870397 7.437578 8.176821 8.444546 4.001685 4.358112 2.564619 2.454484 4.232798 0.000000 2.831012 4.772076 2.782740 3.451887 2.890860 4.747527 2.169950 1.109306 2.173924 5.644584 5.762912 6.389250 6.724304 6.121192 6.124461 7.432079 7.829556 7.204950 7.322116 7.797885 8.095440 4.031620 3.894687 2.428087 3.080975 3.676125 1.769596 0.000000 4.324023 4.962340 2.186589 2.749147 3.402321 4.146444 2.902998 2.186138 1.111155 4.403291 5.154681 4.489584 6.472818 5.163498 5.135691 5.302131 7.541528 5.884764 6.432206 5.946464 7.526593 2.485595 4.278849 3.923284 2.844219 2.526595 2.463682 3.089079 0.000000 4.266055 4.962922 2.115681 3.404194 3.916447 4.623196 3.502493 2.183221 1.112082 4.846376 5.926798 5.308180 7.070666 5.167831 6.273500 5.998572 8.299541 5.877241 7.633211 6.259327 8.547744 3.688578 4.994340 4.320626 3.937800 2.378917 2.560323 2.443511 1.786122 0.000000 0.996699 2.794172 2.414955 2.601231 2.000563 3.246969 2.670440 2.719718 3.085946 4.389909 4.218190 5.472666 4.866590 4.759072 4.982330 6.623582 6.036687 6.049508 6.130948 6.872309 6.589785 3.626285 2.849835 2.965228 3.700627 3.257426 3.769174 2.273552 4.037481 3.601364 0.000000 1.822682 1.008314 3.021952 2.541196 2.510911 2.015609 3.924055 4.389270 4.294911 3.240894 2.750645 4.493419 3.010302 3.579019 3.918343 5.664618 4.272057 4.972314 4.953725 5.864257 5.100600 3.578942 2.787931 4.356170 4.672281 3.472340 5.486764 4.249802 5.005912 4.930936 2.084254 0.000000 5.411818 4.104569 3.941380 3.122023 4.433891 2.757739 5.268526 5.683089 4.731430 2.167456 2.855914 1.088306 3.972016 3.414563 2.685540 2.153009 4.738802 3.885676 3.727492 3.406343 4.641185 2.524771 4.508583 6.261869 5.024247 3.649717 6.395958 6.403830 4.352893 5.492419 5.638208 4.771051 0.000000 4.233989 2.304888 5.027739 4.087457 4.400982 2.688719 5.935608 6.696488 6.396323 3.369830 2.158247 4.309158 1.094056 3.751975 3.408804 5.334408 2.168471 4.895465 3.887350 5.584841 3.417268 4.669968 4.074401 6.404817 6.340536 5.139620 7.752589 6.788112 6.798832 7.131905 4.735705 2.686259 4.548321 0.000000 4.564271 2.195564 3.548208 3.733607 4.797280 2.718413 6.000883 5.913927 4.989559 2.159567 3.875766 3.412471 4.120447 1.094958 5.095275 3.889983 5.458105 2.170233 6.226536 3.418752 6.381843 4.460926 5.284955 6.779539 6.554471 3.038594 6.941572 5.892092 5.506452 5.227526 4.305113 3.074262 4.315185 3.552530 0.000000 4.397729 4.102530 4.068753 2.682799 3.187044 2.794814 3.958586 4.943900 4.636158 3.442088 2.167875 3.193702 3.413589 4.834464 1.088691 4.475533 3.884962 5.760601 2.151606 5.616272 3.405186 1.996783 2.798815 4.727112 3.549349 4.369527 5.611946 5.713216 4.339818 5.679103 4.968359 4.310281 2.350069 4.313783 5.370196 0.000000 7.494272 5.758185 5.477022 5.184280 6.667485 4.699825 7.412211 7.476336 6.198985 3.410093 5.040405 2.156425 5.856025 3.883373 5.062615 1.088308 6.589666 3.406549 5.896006 2.158935 6.610187 4.697058 6.900106 8.473203 7.192449 4.772144 8.108277 8.150005 5.739821 6.623614 7.508675 6.619443 2.474560 6.184493 4.978267 4.790347 0.000000 5.980747 4.683759 7.106249 5.872117 5.919260 4.674627 7.339461 8.429196 8.313811 5.341169 3.413065 5.821383 2.156488 5.961198 3.885163 6.798488 1.088810 6.917216 3.407176 7.296599 2.160401 6.141892 5.172125 7.649940 7.507124 7.305156 9.390222 8.648003 8.541985 9.197052 6.721940 4.857447 5.709997 2.495080 5.956100 4.973766 7.385625 0.000000 6.926873 4.611705 5.219732 5.588916 6.931621 4.688319 7.967839 7.673487 6.416788 3.411076 5.687867 3.886160 5.963002 2.156295 6.667244 3.407694 7.127151 1.088636 7.725637 2.160058 7.931691 5.977255 7.445696 8.882065 8.349776 4.339813 8.565242 7.776660 6.672838 6.425436 6.588517 5.540355 4.974271 5.500067 2.496031 6.808002 4.307302 7.579112 0.000000 6.084503 5.770033 6.447120 4.983112 5.069746 4.723109 5.845565 7.102582 7.034132 5.373371 3.411065 5.040289 3.881604 6.680638 2.157141 6.136672 3.406025 7.539698 1.088269 7.307857 2.158305 4.448793 4.231942 6.302129 5.352786 6.768735 7.704470 7.817394 6.736526 8.105596 6.872728 5.898788 4.167279 4.975607 7.174204 2.472164 6.255962 4.306952 8.560412 0.000000 8.102191 5.954925 5.994760 6.140313 7.665639 5.417526 8.539614 8.324905 6.921610 3.891287 6.129913 3.409955 6.653113 3.408750 6.656786 2.159909 7.594289 2.159926 7.597375 1.088093 8.028084 6.066681 8.079704 9.580053 8.606667 5.059246 9.060322 8.734436 6.767849 7.036954 7.894509 6.920836 4.302797 6.566407 4.318785 6.589118 2.487363 8.188583 2.489591 8.194411 0.000000 6.732231 5.996271 7.658684 6.209439 6.181325 5.423653 7.302781 8.593399 8.567700 6.109019 3.893926 6.110675 3.408333 7.131157 3.410355 7.131817 2.160306 8.021052 2.159944 8.024763 1.088126 6.060196 5.235414 7.606333 7.111465 7.942609 9.369641 9.071822 8.517385 9.592053 7.589156 6.116006 5.565251 4.317349 7.412130 4.301655 7.418523 2.489819 8.888885 2.487412 8.895152 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3477279 0.3109890 0.2039721</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-9.93557 -9.92630 -9.90455 -9.90425 -9.90147 -9.89961 -9.89866 -9.89848 -9.89835 -9.89745 -9.89690 -9.89684 -9.89646 -9.89567 -9.89053 -9.88913 -0.95348 -0.92086 -0.83369 -0.78276 -0.77543 -0.71826 -0.71496 -0.67917 -0.67357 -0.67218 -0.67064 -0.61230 -0.58374 -0.56866 -0.54685 -0.54131 -0.53406 -0.51357 -0.50966 -0.47888 -0.46911 -0.45795 -0.43496 -0.42901 -0.41570 -0.41175 -0.40121 -0.39696 -0.39348 -0.39038 -0.38108 -0.37515 -0.37039 -0.36813 -0.36628 -0.36162 -0.35162 -0.32541 -0.31949 -0.31861 -0.30770 -0.30329 -0.29801 -0.29660 -0.29503 -0.29099 -0.27581 -0.26192 -0.23170 -0.22477 -0.22237 -0.22089 -0.21084 -0.20417 -0.18693</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.03925 -0.03350 -0.02710 -0.02126 0.04261 0.06500 0.08047 0.09293 0.09513 0.09828 0.10355 0.11099 0.11405 0.11615 0.12295 0.12659 0.13454 0.13724 0.13987 0.14308 0.14610 0.14971 0.16261 0.16609 0.17525 0.18100 0.18200 0.18470 0.18666 0.19210 0.20361 0.20827 0.21355 0.21701 0.22259 0.22415 0.23215 0.23288 0.24041 0.25112 0.26215 0.26921 0.27487 0.28258 0.28378 0.28680 0.29250 0.30221 0.30420 0.31032 0.32180 0.32658 0.33009 0.33596 0.34681 0.35089 0.35821 0.36338 0.36890 0.37237 0.37446 0.37721 0.38100 0.38363 0.39851 0.40128 0.40461 0.41091 0.41855 0.42587 0.42847 0.43410 0.43508 0.43712 0.45348 0.45951 0.46707 0.47330 0.48567 0.49963 0.50300 0.50700 0.50951 0.52295 0.53315 0.54018 0.55691 0.56757 0.57739 0.58608 0.60868 0.61854 0.62535 0.64380 0.64646 0.65487 0.65976 0.66393 0.67493 0.68029 0.69676 0.72577 0.73525 0.74273 0.74918 0.77109 0.78692 0.83041 0.86693 0.87087 0.89206 0.90301 0.91012 0.91935 0.93083 0.93169 0.94260 0.94662 0.95801 0.97328 0.98127 0.98702 1.00808 1.02747 1.04497 1.05834 1.07243 1.07617 1.08335 1.08585 1.09739 1.11229 1.12412 1.13745 1.14567 1.16180 1.17911 1.19008 1.20841 1.22221 1.22864 1.27585 1.28585 1.31839 1.34246 1.35291 1.38373 1.39779 1.43195 1.50836 1.52510 1.55545 1.57153 1.77229 1.89613 22.31470 22.40453 22.48573 22.55694 22.57054 22.57110 22.58457 22.60284 22.61487 22.65808 22.66929 22.67908 22.70464 22.70655 22.71376 22.75110 22.80011 22.82369 31.54948 41.53203 41.64014</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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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="252">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</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3715</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.7420 -118.6521 -119.9772</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7051 -2.8527 -2.6377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3817 0.4717 -0.8534 -3.7051 -2.8527 -2.6377</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.4520 -7.0578 -2.0722 -40.3189 -9.9271 -2.1786 -9.0100 0.3565 -3.8385 -9.1940</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3648.8279 -3124.0306 -875.3063 -34.8437 -40.0281 -22.6336 -21.8618 -2.2963 18.5432 -1034.5689 -743.3180 -658.0867 26.2715 -20.8043 -5.2347</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="2.601678"
                                 y3="0.877655"
                                 z3="1.650088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.021271"
                                 y3="0.084226"
                                 z3="1.997658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.969023"
                                 y3="-1.334883"
                                 z3="0.282506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.269727"
                                 y3="-0.097108"
                                 z3="-0.147665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.278589"
                                 y3="1.037348"
                                 z3="0.207147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.134926"
                                 y3="0.053916"
                                 z3="0.538728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.550069"
                                 y3="0.882144"
                                 z3="-0.658791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.178522"
                                 y3="-0.527378"
                                 z3="-0.488492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.115537"
                                 y3="-1.646293"
                                 z3="-0.609321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.994963"
                                 y3="-1.190624"
                                 z3="0.209161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.859021"
                                 y3="1.344815"
                                 z3="0.073037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
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                           <atom elementType="C"
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                           <atom elementType="C"
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.490718"
                                 y3="3.10806"
                                 z3="0.607599">
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                           <atom elementType="C"
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                                 y3="-3.313635"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.425112"
                                 y3="3.074787"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.501649"
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                           <atom elementType="C"
                                 id="a21"
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                           <atom elementType="H"
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                                 id="a24"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
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                                 y3="-4.048416"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.283479"
                                 y3="3.505942"
                                 z3="-2.58439">
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                                 id="a41"
                                 x3="-3.084372"
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                                 z3="-0.644632">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                                 y3="4.569645"
                                 z3="-0.966244">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO2/c20-16-12-7-13-19-17(16)18(21,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17,19-21H,7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,8,12,14,13,15,7,9,10,11,5,4,6,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:42OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s7;s7;s3;s8;s8;s9;s9;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.737732 3.438080 4.598288 2.572565 4.601851 6.248451 4.907464 3.817690 6.329616 6.444529 4.259585 5.487597 5.436871 4.790103 0.000000 4.530425 2.376084 5.076240 4.121904 4.536499 2.688966 6.060958 6.845707 6.448147 3.352663 2.161969 4.260832 1.094000 3.803585 3.421558 5.315921 2.184805 4.954264 3.911584 5.615454 3.447246 4.679527 4.183543 6.589295 6.352458 5.085955 7.876495 7.020636 6.754330 7.192646 4.876265 2.896927 4.459620 0.000000 4.545115 2.258820 3.517412 3.715673 4.813472 2.738645 6.015853 5.930839 4.920840 2.160028 3.948729 3.424628 4.207921 1.093357 5.191612 3.916633 5.559852 2.192704 6.341326 3.451851 6.502573 4.421172 5.291804 6.837269 6.484645 2.855190 6.934700 5.974961 5.368266 5.157811 4.080399 3.112510 4.331666 3.630738 0.000000 4.484072 4.182286 4.098790 2.711856 3.172462 2.866463 3.832167 4.867627 4.617934 3.569415 2.193304 3.348584 3.441536 4.974651 1.096328 4.645182 3.914023 5.926252 2.162094 5.797951 3.432113 2.056787 2.814544 4.571775 3.319920 4.520177 5.475860 5.667213 4.269060 5.668294 4.840967 4.318169 2.504240 4.339653 5.480295 0.000000 7.532125 5.860277 5.502080 5.208990 6.704694 4.753306 7.353454 7.397045 6.108353 3.447839 5.077002 2.174575 5.839430 3.919584 5.152400 1.096028 6.561879 3.437380 5.964960 2.180848 6.624472 4.697106 6.985620 8.420419 7.026117 4.909084 7.944274 8.126666 5.545907 6.522276 7.230637 6.662798 2.491411 6.150373 5.012521 4.958020 0.000000 6.388799 4.780517 7.187119 5.951191 6.122435 4.716453 7.515598 8.616778 8.401544 5.352671 3.449619 5.779561 2.173594 6.034732 3.914075 6.774482 1.096060 6.989539 3.434792 7.329355 2.179927 6.202675 5.385979 7.891094 7.569654 7.313315 9.547688 8.917108 8.528164 9.286668 6.968528 5.096502 5.611289 2.516235 6.054704 5.010082 7.330245 0.000000 6.897735 4.714433 5.190925 5.586794 6.954036 4.746420 7.949491 7.626684 6.292288 3.446112 5.794012 3.916310 6.065788 2.176264 6.808956 3.437561 7.242652 1.096165 7.881405 2.178827 8.077963 5.943761 7.488464 8.901641 8.239833 4.230890 8.469855 7.794216 6.467863 6.278263 6.305228 5.603679 5.011621 5.588134 2.526416 6.977355 4.346321 7.682329 0.000000 6.319267 5.865635 6.498573 5.043655 5.155091 4.794739 5.827129 7.105907 7.056753 5.472194 3.451457 5.130732 3.913879 6.815531 2.175821 6.253230 3.435772 7.694901 1.096154 7.460066 2.178784 4.528449 4.371386 6.263627 5.248475 6.900339 7.646562 7.854215 6.697130 8.125551 6.906880 5.989943 4.215080 5.007633 7.294726 2.477079 6.358606 4.345058 8.730735 0.000000 8.104462 6.077169 5.993840 6.157034 7.700025 5.489316 8.494057 8.242657 6.792950 3.941548 6.222729 3.444219 6.714001 3.447559 6.796714 2.182744 7.656433 2.182489 7.735691 1.095949 8.131516 6.049649 8.156081 9.556948 8.458562 5.089880 8.901241 8.714467 6.541058 6.883700 7.591656 6.988620 4.341715 6.607260 4.362360 6.780269 2.515133 8.226068 2.514913 8.358034 0.000000 7.113761 6.112599 7.746441 6.303180 6.367186 5.498425 7.425144 8.725518 8.648707 6.176040 3.948901 6.133155 3.444910 7.252080 3.445507 7.174411 2.184157 8.148550 2.181197 8.122690 1.095849 6.152226 5.463413 7.758520 7.135465 8.031593 9.456705 9.262805 8.510960 9.670432 7.786748 6.311291 5.524544 4.356591 7.541002 4.334001 7.428408 2.516739 9.042235 2.514421 8.999462 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3400496 0.3052997 0.2007025</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= 245 245 247 247 247 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14196 NPrTT= 72135 LenC2= 12955 LenP2D= 41733.</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= 252 RedAO= T EigKep= 8.61D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 245 245 245 246 246 MxSgAt= 42 MxSgA2= 42.</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">-902.149767484407</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.256391810644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106624326237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.481343361946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224951551302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.490814870341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009471508396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.500342706460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009527836118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.501784376302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001441669843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.501821848639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037472337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.501829210714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007362074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.502082574455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000253363741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.502083080621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000506166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.502082979060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000101561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.502083329451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000350391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.502083338983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.502083339430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.502083339557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.502083339577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-902.502083340</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">8.985897533242e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.559025054780e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.029609962482e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=516428563.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212170 IEndB=      212170 NGot=   939524096 MDV=   431192546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192546 LenY=   431128601</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.19420530e-01 -3.41430633e-01 -1.06083356e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006237926 -0.000159414 0.031911694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006532326 -0.000803111 0.026844655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003495868 0.007277721 -0.012514246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000225371 -0.001500249 -0.000716360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004831175 0.007717646 -0.017780037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001637456 0.002583976 -0.001114246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003117749 0.009545533 -0.004328494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005866986 -0.005433935 0.001550031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002448263 -0.006993656 0.010521569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004705689 0.004315895 -0.000305895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005005595 -0.006564383 -0.001943254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000826987 0.002193859 -0.005285973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003006022 -0.002420936 0.010420994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004465885 -0.000127823 0.013020959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001072534 -0.000403606 -0.005468893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002454453 -0.000702445 -0.009587190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004962381 0.003188355 0.005913839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002633687 -0.006119280 0.005195311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000819818 0.003437471 -0.009030756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006339770 -0.009125815 -0.001577811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005182436 0.009207041 -0.003104264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002879379 -0.001973687 0.004264469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002551469 -0.007643145 -0.004948121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001790482 -0.000317483 -0.000177580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002154146 -0.000990560 -0.002030925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003563960 -0.002142985 0.004206413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000207420 0.000060399 -0.000534215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000856383 -0.001440697 -0.000446211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002832966 0.002152707 -0.003496284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000697775 0.003270997 -0.001477259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001004848 -0.001607833 -0.004274089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002735489 -0.002430897 -0.007280768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000372887 0.003175231 -0.003365635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001221074 -0.000486869 -0.000938862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109031 0.001555177 -0.002598853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002662407 -0.000759217 -0.003789211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001879884 -0.000824257 -0.004892963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002888926 0.002239449 0.003239674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094766 -0.003388207 0.003583131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000436561 0.002206463 -0.004965263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003223252 -0.004354521 -0.001241850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002547817 0.004587091 -0.001457229</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031911694</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005908814</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">-902.512688296896</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512703291363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014994468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512703047722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000243641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512703424862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000377140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512703430906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512703432220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512703432303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512703432315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-902.512703432</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.978447686745e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.529224635488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.015031034354e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=516428563.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212170 IEndB=      212170 NGot=   939524096 MDV=   431192546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192546 LenY=   431128601</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="252">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="252">-18.757027 -18.740478 -13.999256 -9.971284 -9.950788 -9.940855 -9.931062 -9.913897 -9.913124 -9.906386 -9.906136 -9.905979 -9.905064 -9.904299 -9.904213 -9.904191 -9.902723 -9.901905 -9.900834 -9.897604 -9.896462 -0.937526 -0.911016 -0.838762 -0.778958 -0.771175 -0.717287 -0.713036 -0.679225 -0.672917 -0.670944 -0.669876 -0.612961 -0.581788 -0.566028 -0.546964 -0.541395 -0.535168 -0.510510 -0.506784 -0.479189 -0.467007 -0.456586 -0.434837 -0.426533 -0.418434 -0.411768 -0.404760 -0.396225 -0.393001 -0.391372 -0.379706 -0.375857 -0.370168 -0.369694 -0.365953 -0.362288 -0.353462 -0.324751 -0.319511 -0.317262 -0.310158 -0.304973 -0.300865 -0.298655 -0.295396 -0.294254 -0.277221 -0.267188 -0.233229 -0.225493 -0.223881 -0.221201 -0.213150 -0.209228 -0.193261 -0.044828 -0.039696 -0.033965 -0.029446 0.045007 0.067450 0.080602 0.088150 0.089195 0.094099 0.098736 0.105340 0.109605 0.112337 0.118141 0.126305 0.130165 0.132971 0.133922 0.139287 0.142677 0.146698 0.152432 0.160131 0.171024 0.175308 0.178165 0.180059 0.186456 0.188947 0.193432 0.202532 0.206878 0.209657 0.212561 0.222875 0.225432 0.226962 0.236645 0.244292 0.254588 0.263887 0.271797 0.275974 0.278983 0.281948 0.284853 0.287698 0.299388 0.301426 0.317861 0.321248 0.326936 0.334760 0.344909 0.347556 0.351657 0.355772 0.362618 0.366642 0.367948 0.371210 0.372939 0.374112 0.393229 0.396803 0.398577 0.404708 0.413068 0.417436 0.422193 0.424522 0.426369 0.432111 0.446610 0.453879 0.457005 0.462462 0.478322 0.484737 0.491075 0.494236 0.503820 0.513877 0.526998 0.536243 0.546910 0.559613 0.574224 0.580773 0.597472 0.611228 0.614093 0.622916 0.630774 0.635101 0.648810 0.652694 0.667092 0.671403 0.687657 0.718089 0.721536 0.725190 0.747528 0.760335 0.779651 0.832845 0.859864 0.871105 0.884969 0.900690 0.912793 0.919241 0.925005 0.932264 0.943285 0.945776 0.954531 0.969646 0.978920 0.988132 0.998481 1.020079 1.032807 1.048365 1.062678 1.071200 1.075953 1.088131 1.102348 1.113105 1.126278 1.136551 1.145256 1.159592 1.177083 1.186044 1.196117 1.208004 1.226925 1.252251 1.269896 1.317281 1.325175 1.340402 1.363407 1.405552 1.439903 1.495846 1.513728 1.536893 1.555066 1.776959 1.863083 22.312670 22.396087 22.481830 22.550466 22.560872 22.562213 22.583106 22.592710 22.610653 22.646533 22.662646 22.672367 22.689113 22.692356 22.700801 22.738768 22.777649 22.799506 31.539133 41.537259 41.622280</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.978447686745D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5443.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T05:58:53.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.449108 -0.498272 -0.339953 -0.203974 -0.098127 0.029785 -0.449976 -0.400539 -0.426282 0.356505 0.398035 -0.379150 -0.395834 -0.400414 -0.408869 -0.261795 -0.227869 -0.230919 -0.278396 -0.245185 -0.246023 0.192265 0.267180 0.237277 0.201624 0.290787 0.211698 0.207462 0.189218 0.217444 0.359186 0.354348 0.237844 0.284556 0.301949 0.230513 0.227355 0.228560 0.229148 0.227595 0.229738 0.230612</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="252">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dictRef="g:orbitalcoeff"
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                           <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">16  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">17  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">18  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">19  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">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="252">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="252">1.13237 0.85943 0.94296 0.93502 1.30245 1.10235 1.02538 0.51434 0.31507 0.32641 1.13230 0.85944 0.93540 0.94179 1.18270 1.27570 0.99247 0.38317 0.47419 0.30645 1.15933 0.83099 0.82079 0.80733 0.97187 0.94022 1.13642 0.17377 0.16877 0.37922 1.17437 0.81398 0.72423 0.62252 0.86029 0.81216 0.91379 0.01282 0.00602 0.26127 1.17446 0.81396 0.73775 0.58802 0.89096 0.94009 0.70476 0.07744 0.18202 -0.00242 1.17444 0.81361 0.72294 0.70253 0.88457 0.89812 0.73124 0.02628 0.06640 0.00057 1.17429 0.81418 0.72398 0.62976 0.88085 0.88254 0.89856 0.14149 0.12966 0.15603 1.17429 0.81427 0.72405 0.61263 0.88384 0.84738 0.92749 0.14014 0.06053 0.21721 1.17434 0.81422 0.73194 0.62606 0.82832 0.91680 0.87727 0.08809 0.16411 0.19576 1.17441 0.81379 0.74981 0.44823 0.80644 0.85848 0.91443 0.09676 -0.04287 -0.18732 1.17441 0.81381 0.75024 0.44386 0.83109 0.84519 0.90194 0.03822 -0.03364 -0.16623 1.17437 0.81398 0.75081 0.55064 0.80638 0.89713 0.91531 0.18324 0.11973 0.16348 1.17439 0.81400 0.75262 0.56000 0.81433 0.86504 0.93224 0.13452 0.09970 0.23459 1.17438 0.81401 0.75071 0.56522 0.79917 0.86954 0.94555 0.18741 0.06099 0.24463 1.17436 0.81401 0.74840 0.55353 0.84698 0.87383 0.90176 0.20763 0.12721 0.16503 1.17441 0.81411 0.75365 0.53522 0.80216 0.87758 0.92518 0.19648 0.04318 0.12882 1.17442 0.81412 0.75462 0.53301 0.83527 0.86596 0.90281 0.19807 0.09652 0.05036 1.17442 0.81413 0.75398 0.53281 0.79772 0.88918 0.91628 0.17649 0.13033 0.04438 1.17441 0.81411 0.75283 0.53772 0.82750 0.86548 0.91336 0.11977 0.10765 0.14835 1.17442 0.81416 0.75481 0.53930 0.80668 0.89196 0.90363 0.21690 0.14835 -0.00919 1.17442 0.81415 0.75506 0.54024 0.83175 0.87720 0.89390 0.17031 0.17500 0.01188 0.51683 0.28065 0.51844 0.21503 0.51278 0.24940 0.51160 0.29518 0.49671 0.19456 0.51351 0.27817 0.51257 0.26401 0.51277 0.29880 0.51621 0.26134 0.46037 0.17613 0.45946 0.19172 0.51752 0.23933 0.51077 0.20806 0.50925 0.18944 0.51951 0.25275 0.51638 0.25965 0.51609 0.25890 0.51619 0.25791 0.51665 0.25957 0.51600 0.25659 0.51598 0.25613</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.455773 -0.483626 -0.388700 -0.201446 -0.107042 -0.020702 -0.431355 -0.401836 -0.416916 0.367821 0.401106 -0.375067 -0.381428 -0.411607 -0.412725 -0.250799 -0.225172 -0.229716 -0.261199 -0.241003 -0.243925 0.202517 0.266536 0.237816 0.193219 0.308740 0.208323 0.223421 0.188434 0.222455 0.363498 0.348820 0.243147 0.281172 0.301314 0.227739 0.223963 0.225018 0.225895 0.223784 0.227404 0.227896</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">4.41973675e-01 -5.12393758e-01 -1.29763439e+00</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">1.1234 -1.3024 -3.2983</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7198</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.1261 -116.4603 -122.7246</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7847 -4.9374 -4.3146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0225 3.6434 -2.6209 -4.7847 -4.9374 -4.3146</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.0993 -12.6894 -13.6742 -40.4397 -11.7523 -12.0692 -15.7175 -3.4725 -4.4004 -12.3091</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3713.8378 -3173.6422 -927.2819 -26.1612 -84.8072 22.6499 -12.5429 -26.8943 31.5001 -1031.2318 -776.3112 -667.6374 29.2434 -11.8917 3.8574</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">-902.5127034</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.273E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.575E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.7601837,2.7087906,-1.9486069,-3.5573352,-3.670824,-3.2077911</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H21N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4419737 -0.5123938 -1.2976344</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="2.60167844"
                        y3="0.87765491"
                        z3="1.65008752">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023314 0.000002379 -0.000049828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009799 0.000006049 -0.000039008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018933 -0.000057424 0.000029619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018587 0.000080080 0.000003179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000055840 -0.000047999 0.000045343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000060226 -0.000058099 0.000007360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000087761 0.000009649 -0.000019204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006567 0.000027304 0.000004044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000055728 -0.000041128 -0.000077552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002337 -0.000010566 -0.000053373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000026048 0.000000308 0.000004994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008809 -0.000026282 0.000021228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005136 0.000042298 0.000000690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006314 -0.000010921 0.000002222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012110 -0.000001167 0.000009591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002295 0.000004258 0.000031720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007724 0.000018414 -0.000039191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001414 0.000008773 -0.000034167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001149 -0.000017755 0.000032599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008664 0.000008201 0.000026468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002886 -0.000009975 0.000010016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008032 -0.000002874 0.000012592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010192 0.000027920 0.000004288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000654 -0.000028449 -0.000011264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000024783 -0.000010288 -0.000005518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008514 0.000018598 -0.000003112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001228 0.000012531 -0.000007366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007489 0.000003395 -0.000002772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011317 0.000005837 0.000027400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010449 0.000009574 0.000006256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000019751 0.000020874 -0.000016024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000074677 0.000033990 0.000058552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000014446 -0.000027895 0.000016394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000012277 -0.000000301 -0.000022239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000577 0.000007199 -0.000005042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000015589 0.000007326 0.000009413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004134 -0.000005378 0.000015662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000008786 -0.000001781 -0.000008659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001085 0.000011490 0.000003921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000003988 -0.000007273 0.000003774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000006113 0.000010872 0.000011435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000007250 -0.000011767 -0.000004440</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.02127123"
                        y3="0.08422645"
                        z3="1.99765843"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.96902251"
                        y3="-1.33488341"
                        z3="0.28250649"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.26972686"
                        y3="-0.09710791"
                        z3="-0.14766463"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.27858932"
                        y3="1.03734835"
                        z3="0.20714676"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.13492626"
                        y3="0.05391616"
                        z3="0.53872803"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.55006906"
                        y3="0.8821444"
                        z3="-0.65879147"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.17852206"
                        y3="-0.52737761"
                        z3="-0.48849236"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.11553669"
                        y3="-1.64629316"
                        z3="-0.60932122"/>
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                        id="a10"
                        x3="-0.99496297"
                        y3="-1.19062438"
                        z3="0.2091606"/>
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                        id="a11"
                        x3="-0.85902086"
                        y3="1.34481487"
                        z3="0.07303711"/>
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                        id="a12"
                        x3="-1.49361272"
                        y3="-1.40150157"
                        z3="-1.10207921"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7629527"
                        y3="1.95762193"
                        z3="0.97808961"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.26590225"
                        y3="-2.15533512"
                        z3="1.21048703"/>
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                        id="a15"
                        x3="-0.70169525"
                        y3="1.91781906"
                        z3="-1.21559934"/>
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                        id="a16"
                        x3="-2.23703261"
                        y3="-2.56146327"
                        z3="-1.40956478"/>
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                        x3="-2.49071803"
                        y3="3.10806026"
                        z3="0.60759876"/>
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                        x3="-2.01759208"
                        y3="-3.31363508"
                        z3="0.90358087"/>
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                        id="a19"
                        x3="-1.42511217"
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                        z3="-1.58659268"/>
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                        x3="-2.50164946"
                        y3="-3.5245993"
                        z3="-0.40720525"/>
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                        x3="-2.32537213"
                        y3="3.67403498"
                        z3="-0.67826669"/>
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                        id="a22"
                        x3="1.10664506"
                        y3="-0.10128195"
                        z3="-1.24944049"/>
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                        x3="1.83513807"
                        y3="2.04010436"
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                        x3="4.28153834"
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                        x3="3.27442315"
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                        z3="-1.7202308"/>
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                        y3="-2.12263237"
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                        x3="4.97139021"
                        y3="-0.68319139"
                        z3="-1.24361032"/>
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                        x3="4.65983604"
                        y3="-0.59491367"
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                        id="a29"
                        x3="2.78861304"
                        y3="-1.73256618"
                        z3="-1.67464101"/>
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                        id="a30"
                        x3="3.55003746"
                        y3="-2.61690953"
                        z3="-0.31010054"/>
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                        id="a31"
                        x3="2.71117676"
                        y3="-0.12738102"
                        z3="1.72219646"/>
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                        id="a32"
                        x3="0.86633254"
                        y3="0.59756039"
                        z3="2.19044469"/>
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                        id="a33"
                        x3="-1.32588557"
                        y3="-0.64994956"
                        z3="-1.88177628"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.87100967"
                        y3="1.52108167"
                        z3="1.97538248"/>
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                        id="a35"
                        x3="-0.89619994"
                        y3="-1.96762789"
                        z3="2.22217621"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.01005962"
                        y3="1.479804"
                        z3="-1.94478985"/>
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                        id="a37"
                        x3="-2.6186763"
                        y3="-2.70889066"
                        z3="-2.42636869"/>
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                        id="a38"
                        x3="-3.18514733"
                        y3="3.5649847"
                        z3="1.32197699"/>
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                        id="a39"
                        x3="-2.22646812"
                        y3="-4.04841559"
                        z3="1.68973998"/>
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                        id="a40"
                        x3="-1.28347879"
                        y3="3.50594245"
                        z3="-2.58438973"/>
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                        id="a41"
                        x3="-3.08437196"
                        y3="-4.42191053"
                        z3="-0.64463184"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.8873662"
                        y3="4.56964504"
                        z3="-0.96624449"/>
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21NO2/c20-16-12-7-13-19-17(16)18(21,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17,19-21H,7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,8,12,14,13,15,7,9,10,11,5,4,6,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:42OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s7;s7;s3;s8;s8;s9;s9;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000209480</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H21NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="2.60168"
                        y3="0.87766"
                        z3="1.65009"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.02127"
                        y3="0.08423"
                        z3="1.99766"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.96902"
                        y3="-1.33488"
                        z3="0.28251"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.26973"
                        y3="-0.09711"
                        z3="-0.14767"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.27859"
                        y3="1.03735"
                        z3="0.20715"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.13493"
                        y3="0.05392"
                        z3="0.53873"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.55007"
                        y3="0.88214"
                        z3="-0.65879"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.17852"
                        y3="-0.52738"
                        z3="-0.48849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.11554"
                        y3="-1.64629"
                        z3="-0.60932"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.99496"
                        y3="-1.19062"
                        z3="0.20916"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.85902"
                        y3="1.34482"
                        z3="0.07304"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.49361"
                        y3="-1.4015"
                        z3="-1.10208"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.76295"
                        y3="1.95762"
                        z3="0.97809"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.2659"
                        y3="-2.15534"
                        z3="1.21049"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.7017"
                        y3="1.91782"
                        z3="-1.2156"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.23703"
                        y3="-2.56146"
                        z3="-1.40957"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.49072"
                        y3="3.10806"
                        z3="0.6076"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.01759"
                        y3="-3.31364"
                        z3="0.90358"/>
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                        id="a19"
                        x3="-1.42511"
                        y3="3.07479"
                        z3="-1.58659"/>
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                        id="a20"
                        x3="-2.50165"
                        y3="-3.5246"
                        z3="-0.40721"/>
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                        id="a21"
                        x3="-2.32537"
                        y3="3.67404"
                        z3="-0.67827"/>
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                        id="a22"
                        x3="1.10665"
                        y3="-0.10128"
                        z3="-1.24944"/>
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                        id="a23"
                        x3="1.83514"
                        y3="2.0401"
                        z3="0.10532"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.28154"
                        y3="1.66153"
                        z3="-0.37945"/>
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                        id="a25"
                        x3="3.27442"
                        y3="1.0513"
                        z3="-1.72023"/>
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                        id="a26"
                        x3="1.32606"
                        y3="-2.12263"
                        z3="0.43622"/>
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                        id="a27"
                        x3="4.97139"
                        y3="-0.68319"
                        z3="-1.24361"/>
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                        id="a28"
                        x3="4.65984"
                        y3="-0.59491"
                        z3="0.50571"/>
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                        id="a29"
                        x3="2.78861"
                        y3="-1.73257"
                        z3="-1.67464"/>
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                        id="a30"
                        x3="3.55004"
                        y3="-2.61691"
                        z3="-0.3101"/>
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                        id="a31"
                        x3="2.71118"
                        y3="-0.12738"
                        z3="1.7222"/>
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                        id="a32"
                        x3="0.86633"
                        y3="0.59756"
                        z3="2.19044"/>
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                        x3="-1.32589"
                        y3="-0.64995"
                        z3="-1.88178"/>
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                        id="a34"
                        x3="-1.87101"
                        y3="1.52108"
                        z3="1.97538"/>
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                        id="a35"
                        x3="-0.8962"
                        y3="-1.96763"
                        z3="2.22218"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.01006"
                        y3="1.4798"
                        z3="-1.94479"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.61868"
                        y3="-2.70889"
                        z3="-2.42637"/>
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                        id="a38"
                        x3="-3.18515"
                        y3="3.56499"
                        z3="1.32198"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.22647"
                        y3="-4.04842"
                        z3="1.68974"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.28348"
                        y3="3.50594"
                        z3="-2.58439"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.08437"
                        y3="-4.42191"
                        z3="-0.64463"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.88737"
                        y3="4.56965"
                        z3="-0.96624"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C 18 H 21 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</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/C18H21NO2/c20-16-12-7-13-19-17(16)18(21,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17,19-21H,7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,8,12,14,13,15,7,9,10,11,5,4,6,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:42OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s7;s7;s3;s8;s8;s9;s9;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-14269.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=000209480-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">000209480</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 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 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="42">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000367 0.000100 0.075033 0.025450</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.513885e-05</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">1713.8361778158</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="2.601678"
                                 y3="0.877655"
                                 z3="1.650088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.021271"
                                 y3="0.084226"
                                 z3="1.997658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.969023"
                                 y3="-1.334883"
                                 z3="0.282506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.269727"
                                 y3="-0.097108"
                                 z3="-0.147665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.278589"
                                 y3="1.037348"
                                 z3="0.207147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.134926"
                                 y3="0.053916"
                                 z3="0.538728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.550069"
                                 y3="0.882144"
                                 z3="-0.658791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.178522"
                                 y3="-0.527378"
                                 z3="-0.488492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.115537"
                                 y3="-1.646293"
                                 z3="-0.609321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.994963"
                                 y3="-1.190624"
                                 z3="0.209161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.859021"
                                 y3="1.344815"
                                 z3="0.073037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.493613"
                                 y3="-1.401502"
                                 z3="-1.102079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.762953"
                                 y3="1.957622"
                                 z3="0.97809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.265902"
                                 y3="-2.155335"
                                 z3="1.210487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.701695"
                                 y3="1.917819"
                                 z3="-1.215599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.237033"
                                 y3="-2.561463"
                                 z3="-1.409565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.490718"
                                 y3="3.10806"
                                 z3="0.607599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.017592"
                                 y3="-3.313635"
                                 z3="0.903581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.425112"
                                 y3="3.074787"
                                 z3="-1.586593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.501649"
                                 y3="-3.524599"
                                 z3="-0.407205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.325372"
                                 y3="3.674035"
                                 z3="-0.678267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.106645"
                                 y3="-0.101282"
                                 z3="-1.24944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.835138"
                                 y3="2.040104"
                                 z3="0.105324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.281538"
                                 y3="1.661534"
                                 z3="-0.37945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.274423"
                                 y3="1.051304"
                                 z3="-1.720231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.326064"
                                 y3="-2.122632"
                                 z3="0.436224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.97139"
                                 y3="-0.683191"
                                 z3="-1.24361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.659836"
                                 y3="-0.594914"
                                 z3="0.505705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.788613"
                                 y3="-1.732566"
                                 z3="-1.674641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.550037"
                                 y3="-2.61691"
                                 z3="-0.310101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.711177"
                                 y3="-0.127381"
                                 z3="1.722196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.866333"
                                 y3="0.59756"
                                 z3="2.190445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.325886"
                                 y3="-0.64995"
                                 z3="-1.881776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.87101"
                                 y3="1.521082"
                                 z3="1.975382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.8962"
                                 y3="-1.967628"
                                 z3="2.222176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.01006"
                                 y3="1.479804"
                                 z3="-1.94479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.618676"
                                 y3="-2.708891"
                                 z3="-2.426369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.185147"
                                 y3="3.564985"
                                 z3="1.321977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.226468"
                                 y3="-4.048416"
                                 z3="1.68974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.283479"
                                 y3="3.505942"
                                 z3="-2.58439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.084372"
                                 y3="-4.421911"
                                 z3="-0.644632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.887366"
                                 y3="4.569645"
                                 z3="-0.966244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO2/c20-16-12-7-13-19-17(16)18(21,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17,19-21H,7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,8,12,14,13,15,7,9,10,11,5,4,6,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:42OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s7;s7;s3;s8;s8;s9;s9;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.721917 0.000000 2.676912 2.957931 0.000000 2.440527 2.488762 1.485311 0.000000 1.487268 3.034774 2.393531 1.559065 0.000000 3.066377 1.467581 2.533972 1.570667 2.627192 0.000000 2.496074 4.488408 2.881138 2.533800 1.546156 3.962222 0.000000 3.005674 4.882391 2.475558 2.960132 2.557739 4.472015 1.552645 0.000000 3.426265 4.400627 1.485539 2.453592 2.927291 3.843727 2.565981 1.548066 0.000000 4.392024 2.420061 2.968401 2.540064 3.959799 1.548276 5.070209 5.262277 4.215893 0.000000 3.831679 2.463364 3.901601 2.580585 3.155490 1.551645 4.493296 5.403449 5.020901 2.542727 0.000000 5.435107 3.756412 3.729794 3.201312 4.678843 2.580023 5.554302 5.771802 4.641874 1.418616 3.053827 0.000000 4.546198 2.780753 5.025144 3.832282 4.216079 2.543149 5.662529 6.605090 6.269589 3.330542 1.418360 3.960222 0.000000 4.934618 2.700386 3.463962 3.536989 4.874765 2.571217 5.992834 5.931149 4.771565 1.416591 3.702755 2.442965 4.149396 0.000000 4.495150 3.769584 4.467340 3.014452 3.417825 2.621645 4.411367 5.506740 5.257540 3.431962 1.419038 3.414369 2.437237 4.774391 0.000000 6.678483 4.869166 4.696649 4.467975 5.996336 3.880065 6.775887 6.793028 5.488892 2.458091 4.399549 1.411641 5.133009 2.823598 4.739077 0.000000 5.656323 4.169643 6.303548 4.998447 5.214835 3.857758 6.561216 7.674411 7.450830 4.568886 2.461143 4.924771 1.410820 5.437552 2.818036 6.023022 0.000000 6.281866 4.110891 4.493806 4.717799 6.154124 3.875300 7.144538 6.934906 5.605169 2.456657 4.871678 2.820191 5.277930 1.414527 5.795742 2.442245 6.445899 0.000000 5.614137 4.886956 5.870168 4.403815 4.591956 3.912446 5.515517 6.751454 6.622775 4.647956 2.463257 4.502956 2.817764 5.933227 1.414052 5.697181 2.439488 6.882146 0.000000 7.046718 5.017181 5.025681 5.102777 6.636224 4.393397 7.490392 7.322201 5.926353 2.845602 5.161400 2.450822 5.702584 2.453341 5.789063 1.415054 6.709852 1.413144 6.789829 0.000000 6.125096 5.055100 6.667396 5.237155 5.378897 4.402771 6.505063 7.745226 7.610134 5.120784 2.853053 5.160670 2.450695 6.218635 2.451397 6.278856 1.414609 7.171088 1.412311 7.205892 0.000000 3.405981 3.428716 2.147633 1.113787 2.188967 2.182460 2.699317 3.193279 2.613897 2.780457 2.775605 2.910950 4.175592 3.987399 2.710721 4.154313 5.166187 4.971475 4.075645 5.044625 5.134004 0.000000 2.079704 3.270550 3.382286 2.225167 1.101152 2.830889 2.205840 3.526476 3.967324 4.296261 2.782618 4.937920 3.703347 5.332874 2.862746 6.328656 4.483954 6.644040 3.816069 7.073636 4.538016 2.636593 0.000000 2.748712 5.127223 3.842451 3.495361 2.178419 4.788804 1.104775 2.194046 3.514843 6.026834 5.170145 6.576986 6.202133 6.918850 5.059391 7.834961 6.995009 8.128808 6.001694 8.538640 6.913083 3.734213 2.522537 0.000000 3.441190 5.033978 3.377708 2.794749 2.169485 4.209672 1.109617 2.197001 2.921711 5.193886 4.515232 5.397456 5.785975 6.283804 4.100612 6.597329 6.548732 7.344556 5.118395 7.485047 6.270734 2.499872 2.526246 1.784476 0.000000 3.478847 3.001797 1.028384 2.108755 3.308361 2.623425 3.895374 3.396535 2.126565 2.511446 4.114570 3.291957 5.146272 2.705336 4.813062 4.036728 6.477448 3.580076 6.218836 4.162724 6.940924 2.641110 4.206783 4.870325 4.303518 0.000000 4.052809 5.966442 3.430443 3.904728 3.509434 5.458436 2.193727 1.105948 2.184966 6.161607 6.311898 6.506325 7.567114 6.862479 6.240988 7.450960 8.572258 7.770170 7.426660 8.038625 8.517498 3.908312 4.367154 2.592374 2.472921 4.264063 0.000000 2.777424 4.919699 2.799615 3.488200 2.902370 4.838576 2.183881 1.106640 2.175670 5.693818 5.865793 6.410966 6.927540 6.168144 6.166257 7.423097 8.053125 7.220651 7.407497 7.791234 8.271569 3.993667 3.883625 2.453195 3.095835 3.667804 1.779034 0.000000 4.231078 4.944158 2.158774 2.704329 3.387281 4.078921 2.906626 2.188898 1.117689 4.261204 5.082311 4.333000 6.432047 4.994176 5.071319 5.100437 7.517421 5.678610 6.393268 5.727534 7.508458 2.381365 4.279069 3.927628 2.826309 2.597490 2.459978 3.090249 0.000000 4.117488 5.007402 2.119996 3.402294 3.903553 4.629554 3.516385 2.189283 1.104726 4.791759 5.939853 5.248128 7.128369 5.071342 6.281793 5.890847 8.373063 5.740814 7.666613 6.120150 8.615797 3.630552 4.980084 4.341081 3.939572 2.397367 2.575064 2.446561 1.795494 0.000000 1.013552 2.712241 2.020287 2.361160 1.959362 3.087680 2.718820 2.683326 2.811863 4.141888 4.199214 5.223042 4.991870 4.493507 4.945824 6.341724 6.226565 5.760521 6.189576 6.576397 6.751282 3.377251 2.842483 3.175400 3.681963 2.748325 3.770079 2.344293 3.757807 3.321396 0.000000 1.838984 1.007377 2.930954 2.472256 2.474137 2.006549 3.924484 4.405994 4.234676 3.253846 2.831723 4.517334 3.198862 3.617344 3.975290 5.707046 4.480826 5.026976 5.064918 5.923114 5.280264 3.518372 2.714267 4.404546 4.614994 3.269264 5.503140 4.318681 4.905460 4.877275 2.036724 0.000000 5.498491 4.171793 4.001209 3.170171 4.494754 2.787948 5.255277 5.679328 4.726318 2.184916 2.831668 1.095851 3.894778 3.439749 2.725224 2.169575 4.655799 3.915596 3.737733 3.438079 4.598288 2.572565 4.601851 6.248451 4.907464 3.817690 6.329617 6.444530 4.259585 5.487597 5.436871 4.790103 0.000000 4.530425 2.376085 5.076241 4.121904 4.536499 2.688966 6.060958 6.845707 6.448147 3.352662 2.161969 4.260832 1.093999 3.803585 3.421558 5.315921 2.184804 4.954264 3.911584 5.615454 3.447246 4.679527 4.183543 6.589295 6.352458 5.085955 7.876495 7.020637 6.754330 7.192646 4.876266 2.896928 4.459620 0.000000 4.545115 2.258820 3.517412 3.715674 4.813471 2.738645 6.015852 5.930838 4.920840 2.160027 3.948729 3.424627 4.207921 1.093356 5.191611 3.916633 5.559852 2.192703 6.341326 3.451850 6.502574 4.421171 5.291804 6.837269 6.484645 2.855190 6.934700 5.974960 5.368266 5.157811 4.080399 3.112510 4.331666 3.630738 0.000000 4.484073 4.182286 4.098790 2.711856 3.172462 2.866463 3.832168 4.867628 4.617934 3.569415 2.193304 3.348584 3.441536 4.974651 1.096328 4.645182 3.914022 5.926252 2.162093 5.797951 3.432113 2.056787 2.814544 4.571775 3.319920 4.520177 5.475860 5.667214 4.269060 5.668295 4.840967 4.318169 2.504241 4.339653 5.480295 0.000000 7.532125 5.860276 5.502080 5.208990 6.704694 4.753306 7.353454 7.397044 6.108353 3.447839 5.077002 2.174575 5.839430 3.919585 5.152400 1.096028 6.561879 3.437380 5.964960 2.180848 6.624472 4.697106 6.985620 8.420418 7.026117 4.909085 7.944273 8.126666 5.545907 6.522275 7.230637 6.662798 2.491410 6.150373 5.012521 4.958020 0.000000 6.388798 4.780517 7.187119 5.951191 6.122435 4.716453 7.515598 8.616777 8.401544 5.352671 3.449619 5.779561 2.173594 6.034732 3.914075 6.774482 1.096060 6.989539 3.434792 7.329355 2.179927 6.202675 5.385979 7.891094 7.569654 7.313315 9.547687 8.917108 8.528164 9.286668 6.968528 5.096503 5.611289 2.516234 6.054704 5.010082 7.330246 0.000000 6.897735 4.714433 5.190926 5.586794 6.954036 4.746420 7.949491 7.626683 6.292288 3.446113 5.794012 3.916310 6.065788 2.176264 6.808956 3.437562 7.242652 1.096165 7.881405 2.178827 8.077963 5.943760 7.488464 8.901641 8.239833 4.230890 8.469855 7.794216 6.467863 6.278263 6.305229 5.603679 5.011621 5.588135 2.526416 6.977355 4.346321 7.682330 0.000000 6.319267 5.865635 6.498573 5.043655 5.155091 4.794739 5.827129 7.105907 7.056753 5.472193 3.451457 5.130732 3.913880 6.815531 2.175821 6.253230 3.435772 7.694901 1.096154 7.460066 2.178784 4.528449 4.371386 6.263626 5.248475 6.900338 7.646562 7.854215 6.697129 8.125551 6.906880 5.989944 4.215080 5.007632 7.294726 2.477079 6.358606 4.345058 8.730735 0.000000 8.104462 6.077169 5.993841 6.157035 7.700025 5.489317 8.494057 8.242657 6.792950 3.941549 6.222730 3.444219 6.714002 3.447559 6.796715 2.182744 7.656433 2.182489 7.735691 1.095950 8.131516 6.049649 8.156081 9.556948 8.458562 5.089880 8.901242 8.714467 6.541059 6.883700 7.591657 6.988621 4.341715 6.607260 4.362361 6.780269 2.515134 8.226069 2.514914 8.358034 0.000000 7.113760 6.112599 7.746441 6.303180 6.367186 5.498425 7.425144 8.725518 8.648706 6.176040 3.948901 6.133155 3.444910 7.252080 3.445507 7.174411 2.184157 8.148549 2.181197 8.122690 1.095849 6.152226 5.463413 7.758519 7.135465 8.031593 9.456705 9.262805 8.510959 9.670432 7.786748 6.311292 5.524544 4.356590 7.541001 4.334000 7.428408 2.516738 9.042235 2.514421 8.999462 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H21NO2</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="-2.394535"
                                 y3="-1.225952"
                                 z3="1.586611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.002141"
                                 y3="0.006573"
                                 z3="1.968265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.096619"
                                 y3="1.00611"
                                 z3="0.139199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.184709"
                                 y3="-0.111178"
                                 z3="-0.216101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.999892"
                                 y3="-1.385361"
                                 z3="0.161545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.200952"
                                 y3="0.005339"
                                 z3="0.514214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.248905"
                                 y3="-1.482267"
                                 z3="-0.744642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.111007"
                                 y3="-0.194097"
                                 z3="-0.654612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.247914"
                                 y3="1.083191"
                                 z3="-0.796432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.850134"
                                 y3="1.363689"
                                 z3="0.152821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.147449"
                                 y3="-1.161459"
                                 z3="0.12649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.350868"
                                 y3="1.604155"
                                 z3="-1.15252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.110019"
                                 y3="-1.575942"
                                 z3="1.082214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.920404"
                                 y3="2.399116"
                                 z3="1.117021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.133056"
                                 y3="-1.803233"
                                 z3="-1.139049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.898637"
                                 y3="2.860317"
                                 z3="-1.491247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.033234"
                                 y3="-2.600045"
                                 z3="0.783383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.47658"
                                 y3="3.655068"
                                 z3="0.779172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.053104"
                                 y3="-2.834522"
                                 z3="-1.438209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.962907"
                                 y3="3.893162"
                                 z3="-0.526115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.009663"
                                 y3="-3.236147"
                                 z3="-0.479921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.986967"
                                 y3="-0.122889"
                                 z3="-1.312131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.390829"
                                 y3="-2.30164"
                                 z3="0.116701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.847963"
                                 y3="-2.362753"
                                 z3="-0.450703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.912491"
                                 y3="-1.64399"
                                 z3="-1.789593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.601014"
                                 y3="1.896907"
                                 z3="0.274951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.892418"
                                 y3="-0.204884"
                                 z3="-1.437172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.63063"
                                 y3="-0.16997"
                                 z3="0.322149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.903825"
                                 y3="1.181542"
                                 z3="-1.85528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.849522"
                                 y3="1.977128"
                                 z3="-0.552782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.673971"
                                 y3="-0.251981"
                                 z3="1.61074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.750617"
                                 y3="-0.634594"
                                 z3="2.160798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.338815"
                                 y3="0.804876"
                                 z3="-1.902118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.108824"
                                 y3="-1.088397"
                                 z3="2.061568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.553077"
                                 y3="2.191511"
                                 z3="2.125683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.403007"
                                 y3="-1.51794"
                                 z3="-1.905581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.284679"
                                 y3="3.030081"
                                 z3="-2.502893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.769725"
                                 y3="-2.90407"
                                 z3="1.536043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.531771"
                                 y3="4.445063"
                                 z3="1.53709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.020332"
                                 y3="-3.322477"
                                 z3="-2.419218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.394152"
                                 y3="4.866204"
                                 z3="-0.787502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.723867"
                                 y3="-4.034163"
                                 z3="-0.712236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO2/c20-16-12-7-13-19-17(16)18(21,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16-17,19-21H,7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,8,12,14,13,15,7,9,10,11,5,4,6,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:42OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s2s4;s5;s7;s3s8;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s4;s5;s7;s7;s3;s8;s8;s9;s9;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3400496 0.3052997 0.2007025</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= 14196 NPrTT= 72135 LenC2= 12955 LenP2D= 41733.</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= 252 RedAO= T EigKep= 8.61D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 245 245 246 246 246 MxSgAt= 42 MxSgA2= 42.</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">-902.180713148401</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.273855664229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093142515828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.484316164995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210460500766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.497887686548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013571521553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.510632202263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012744515715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512579632638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001947430375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512631425551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051792912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512640592160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009166609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512545487220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095104941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512546055381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000568161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512545993757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512546510575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000516819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512546523520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512546524020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512546524118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.512546524074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-902.512546524</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">8.978454917147e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.529225598105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.015031382050e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=516428983.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212590 IEndB=      212590 NGot=   939524096 MDV=   431192126</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192126 LenY=   431128181</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523420 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=516228687.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.30D+02 8.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 5.90D+01 1.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 3.47D-01 5.42D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 8.30D-05 7.04D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.67D-08 1.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.45D-12 8.71D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.09D-15 2.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 592 with 129 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 197.32 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">191.051 -7.241 221.614 0.237 10.722 179.293</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">292.428 -15.865 374.374 -6.921 37.462 394.889</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">PT4732.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T06:18:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.75702 -18.74045 -13.99926 -9.97127 -9.95078 -9.94084 -9.93106 -9.91390 -9.91310 -9.90638 -9.90614 -9.90598 -9.90508 -9.90431 -9.90420 -9.90419 -9.90272 -9.90190 -9.90082 -9.89761 -9.89644 -0.93752 -0.91101 -0.83876 -0.77895 -0.77117 -0.71729 -0.71303 -0.67922 -0.67292 -0.67094 -0.66988 -0.61296 -0.58178 -0.56603 -0.54696 -0.54139 -0.53517 -0.51051 -0.50678 -0.47919 -0.46699 -0.45658 -0.43484 -0.42653 -0.41844 -0.41176 -0.40476 -0.39622 -0.39300 -0.39137 -0.37970 -0.37586 -0.37017 -0.36969 -0.36596 -0.36229 -0.35346 -0.32475 -0.31951 -0.31726 -0.31016 -0.30497 -0.30087 -0.29866 -0.29540 -0.29426 -0.27722 -0.26718 -0.23322 -0.22550 -0.22388 -0.22120 -0.21315 -0.20921 -0.19326</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.04482 -0.03970 -0.03396 -0.02944 0.04501 0.06745 0.08061 0.08818 0.08921 0.09412 0.09874 0.10535 0.10961 0.11234 0.11815 0.12632 0.13018 0.13299 0.13392 0.13929 0.14268 0.14670 0.15244 0.16014 0.17105 0.17531 0.17817 0.18006 0.18646 0.18896 0.19343 0.20253 0.20688 0.20968 0.21256 0.22289 0.22548 0.22697 0.23668 0.24431 0.25464 0.26390 0.27181 0.27598 0.27899 0.28196 0.28487 0.28771 0.29932 0.30143 0.31786 0.32124 0.32695 0.33480 0.34493 0.34757 0.35166 0.35578 0.36263 0.36667 0.36795 0.37122 0.37293 0.37409 0.39326 0.39683 0.39857 0.40475 0.41305 0.41742 0.42218 0.42454 0.42637 0.43209 0.44664 0.45391 0.45702 0.46247 0.47833 0.48474 0.49107 0.49424 0.50387 0.51386 0.52703 0.53628 0.54692 0.55965 0.57424 0.58080 0.59746 0.61126 0.61407 0.62291 0.63077 0.63511 0.64882 0.65268 0.66709 0.67146 0.68768 0.71814 0.72155 0.72520 0.74751 0.76031 0.77967 0.83280 0.85987 0.87112 0.88498 0.90069 0.91283 0.91926 0.92501 0.93227 0.94328 0.94580 0.95451 0.96964 0.97892 0.98813 0.99848 1.02009 1.03285 1.04837 1.06270 1.07120 1.07596 1.08814 1.10236 1.11309 1.12628 1.13657 1.14528 1.15959 1.17709 1.18606 1.19613 1.20801 1.22698 1.25229 1.26992 1.31731 1.32521 1.34040 1.36345 1.40557 1.43992 1.49585 1.51371 1.53690 1.55505 1.77700 1.86310 22.31268 22.39609 22.48184 22.55047 22.56088 22.56221 22.58311 22.59271 22.61066 22.64654 22.66266 22.67238 22.68913 22.69236 22.70081 22.73878 22.77765 22.79951 31.53913 41.53726 41.62231</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.455816 -0.483827 -0.389144 -0.201059 -0.107033 -0.020015 -0.431482 -0.402105 -0.416442 0.367794 0.400915 -0.374926 -0.381046 -0.411939 -0.412594 -0.250761 -0.225181 -0.229742 -0.261361 -0.241029 -0.243948 0.202477 0.266410 0.237856 0.193217 0.308753 0.208317 0.223454 0.188319 0.222415 0.363545 0.348810 0.243126 0.280961 0.301444 0.227679 0.223933 0.225010 0.225893 0.223835 0.227405 0.227883</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N 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="21">-0.092271 -0.135016 -0.080391 0.001418 0.159377 -0.020015 -0.000409 0.029666 -0.005708 0.367794 0.400915 -0.131801 -0.100085 -0.110495 -0.184915 -0.026828 -0.000171 -0.003849 -0.037526 -0.013624 -0.016065</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">-4.77046566e-01 3.78403573e-01 -1.33058717e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.91050625e+02 -7.24080311e+00 2.21614302e+02 2.37010515e-01 1.07222660e+01 1.79293213e+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">-12.2479 -0.0005 -0.0002 0.0003 6.8321 10.1366 39.3932 44.8629 58.1107</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">39.2574 44.7355 58.0940 61.6200 72.7918 102.9308 161.2685 184.8240 213.3609 237.7355 243.8004 265.7774 276.9900 300.8112 319.2703 342.0991 360.2516 382.4995 404.1825 405.1556 458.9494 485.7196 503.2411 517.8391 550.0875 574.1503 615.7808 616.8891 631.2995 656.3967 685.3109 705.6898 709.8405 732.9624 757.0069 758.2885 794.7603 818.6907 851.6842 854.9059 858.6996 860.2629 880.3569 899.9680 907.5324 929.7413 935.1222 953.8695 966.0284 980.6493 983.3575 986.6815 989.2227 991.0492 1000.0106 1003.7952 1027.6211 1029.4015 1048.0577 1064.9993 1076.1925 1079.6287 1091.8125 1119.3669 1131.6386 1161.9662 1170.3988 1172.0501 1178.5115 1181.9776 1190.3119 1193.5985 1206.6565 1224.4338 1253.5510 1286.7876 1301.4635 1308.7860 1315.9212 1337.2252 1340.8491 1348.5382 1353.9180 1376.1790 1379.9395 1387.4892 1415.3530 1430.9770 1432.1316 1436.3381 1454.7108 1468.2682 1474.1219 1476.6159 1479.0442 1587.3817 1590.1605 1606.7883 1610.9795 2880.6414 2920.2190 2977.8641 2995.0966 3046.8900 3051.2244 3061.8605 3078.8529 3113.7250 3120.6673 3126.2017 3129.6556 3138.0642 3142.4104 3155.7419 3158.0740 3169.6696 3174.6835 3195.2349 3258.6889 3454.0634</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">3.9942 4.0559 4.3805 4.4700 4.3078 4.0327 3.5506 3.8369 4.0936 5.1428 4.5227 5.0650 3.1772 4.0053 4.2044 2.9928 4.6822 2.6696 2.8763 2.8726 4.4724 3.1846 2.7731 2.8342 2.9952 1.3407 6.3085 6.3547 5.8826 3.8378 2.1446 1.8762 1.7767 1.6966 2.2493 1.7967 3.2531 3.9091 2.0414 1.6463 1.5991 1.2962 1.9110 1.7952 1.8583 1.5609 1.5785 2.7114 2.6229 1.3795 1.3867 2.8354 5.9797 4.1355 1.3320 1.3294 2.1922 2.1449 2.3493 2.0102 1.6302 1.6174 1.7363 2.7506 2.8576 2.1103 1.1051 1.1528 1.3460 1.3985 1.2110 1.4256 1.7810 1.5206 1.2045 1.3043 1.3663 1.3561 1.3586 1.2878 1.4623 1.4605 1.4074 6.1065 6.9596 1.2070 1.4093 2.0432 1.3914 2.0568 1.0885 1.0889 1.0919 2.1815 2.1958 6.0648 6.2188 6.0580 6.0620 1.0709 1.0809 1.0642 1.0616 1.0904 1.0976 1.1021 1.0877 1.0856 1.0844 1.0872 1.0881 1.0932 1.0938 1.0971 1.0987 1.0973 1.0953 1.0643 1.0662 1.0757</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0036 0.0048 0.0087 0.0100 0.0134 0.0252 0.0544 0.0772 0.1098 0.1713 0.1584 0.2108 0.1436 0.2135 0.2525 0.2064 0.3580 0.2301 0.2768 0.2778 0.5550 0.4427 0.4138 0.4478 0.5340 0.2604 1.4094 1.4248 1.3813 0.9742 0.5934 0.5505 0.5275 0.5370 0.7594 0.6087 1.2107 1.5437 0.8724 0.7089 0.6947 0.5652 0.8726 0.8567 0.9017 0.7950 0.8133 1.4535 1.4422 0.7816 0.7900 1.6264 3.4476 2.3931 0.7848 0.7892 1.3639 1.3391 1.5204 1.3433 1.1124 1.1108 1.2195 2.0306 2.1561 1.6787 0.8919 0.9331 1.1015 1.1512 1.0109 1.1966 1.5278 1.3432 1.1151 1.2725 1.3635 1.3686 1.3861 1.3567 1.5490 1.5648 1.5200 6.8138 7.8083 1.3690 1.6633 2.4650 1.6814 2.5001 1.3571 1.3831 1.3980 2.8025 2.8301 9.0039 9.2648 9.2150 9.2693 5.2357 5.4308 5.5600 5.6110 5.9639 6.0208 6.0876 6.0750 6.2014 6.2221 6.2604 6.2796 6.3427 6.3636 6.4374 6.4560 6.4952 6.5039 6.4023 6.6705 7.5613</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0479 0.5827 0.9490 0.4916 0.2333 2.0047 4.0426 1.3865 0.2858 6.7326 1.2184 1.0659 2.5168 4.2579 6.4352 3.6741 13.4803 4.8521 0.3008 0.1397 2.2208 10.1219 9.5029 26.7212 4.2130 246.2249 0.6092 0.5458 17.5326 13.5502 36.4686 42.8861 61.3889 35.2380 42.5709 33.3862 5.8462 38.6896 19.3648 2.4329 2.4034 2.3772 5.9355 53.2392 7.4648 3.8125 16.7596 3.7385 28.2963 1.4696 0.1065 29.2215 0.5008 7.7595 0.8480 1.2322 7.3225 13.0329 2.8540 23.7343 4.4739 4.3097 10.0924 14.0291 26.7854 21.4120 3.3285 2.4655 26.7631 9.6917 0.7836 1.4030 18.4664 11.8249 3.1354 6.5231 27.7473 1.7536 2.1767 1.9082 3.4088 2.4534 22.4233 2.2437 1.9989 68.0356 52.4797 7.8329 25.4497 50.6069 14.2995 12.0792 6.8339 28.9206 12.5554 0.4800 0.6421 10.3248 2.1039 75.9521 38.6393 32.3578 31.2929 51.4904 31.1381 42.3927 29.9530 9.4909 1.0872 2.2737 8.0201 31.9724 33.3987 26.6631 26.1623 14.7023 10.5727 69.4969 302.1898 16.3608</array>
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