<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243721</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</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="-3.58489"
                        y3="0.1242"
                        z3="-0.51315"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.46446"
                        y3="2.97306"
                        z3="0.93011"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.19004"
                        y3="1.24926"
                        z3="0.91595"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.3951"
                        y3="-0.27794"
                        z3="-0.69441"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.77978"
                        y3="0.6887"
                        z3="0.15899"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.90738"
                        y3="-0.15277"
                        z3="-0.43216"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.94975"
                        y3="-1.56174"
                        z3="0.17555"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.86808"
                        y3="2.18427"
                        z3="-0.18713"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-7.06327"
                        y3="-2.40459"
                        z3="-0.43866"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.35146"
                        y3="0.45404"
                        z3="0.01012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.01959"
                        y3="-0.1992"
                        z3="-0.47796"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.79768"
                        y3="-0.13553"
                        z3="-0.14571"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.26491"
                        y3="-0.10187"
                        z3="0.03143"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.96697"
                        y3="0.64922"
                        z3="0.67031"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.22277"
                        y3="-0.95378"
                        z3="-1.1318"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.58233"
                        y3="0.62468"
                        z3="0.51075"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.84033"
                        y3="-0.99362"
                        z3="-1.30422"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.83141"
                        y3="-0.4124"
                        z3="1.27817"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.09776"
                        y3="0.24095"
                        z3="-1.04585"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.21851"
                        y3="-0.38107"
                        z3="1.44199"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.48392"
                        y3="0.27276"
                        z3="-0.87406"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.04653"
                        y3="-0.0385"
                        z3="0.36804"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.64754"
                        y3="0.54436"
                        z3="1.25512"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.77948"
                        y3="-0.22375"
                        z3="-1.53292"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.87762"
                        y3="0.35822"
                        z3="-0.2685"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.96975"
                        y3="-2.05813"
                        z3="0.02142"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.0900"
                        y3="-1.49751"
                        z3="1.27292"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.90816"
                        y3="2.51921"
                        z3="-0.36465"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.24953"
                        y3="2.43284"
                        z3="-1.06946"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.05022"
                        y3="-1.95616"
                        z3="-0.27604"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.08578"
                        y3="-3.40874"
                        z3="0.00141"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.93192"
                        y3="-2.52611"
                        z3="-1.5201"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.72894"
                        y3="-0.90946"
                        z3="-1.42975"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.40848"
                        y3="1.29083"
                        z3="1.43492"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.86349"
                        y3="-1.56886"
                        z3="-1.76509"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.05516"
                        y3="1.24287"
                        z3="1.15222"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.41094"
                        y3="-1.6349"
                        z3="-2.0702"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.51984"
                        y3="2.76237"
                        z3="1.17362"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.1886"
                        y3="-0.68363"
                        z3="2.1141"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.66135"
                        y3="0.49001"
                        z3="-2.01154"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.65533"
                        y3="-0.62449"
                        z3="2.40928"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.12735"
                        y3="0.54218"
                        z3="-1.71012"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.12642"
                        y3="-0.01357"
                        z3="0.49886"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" 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 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <formula concise="C18H21NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1974999999998</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/C18H21NO3/c1-2-6-17(13-20)22-18(21)19-16-11-9-15(10-12-16)14-7-4-3-5-8-14/h3-5,7-12,17,19-20H,2,6,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,22,20,21,6,18,19,14,15,16,17,8,13,12,11,5,10,4,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:43OOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s5;s7;s1s3s4;s4;;s12;s12;s12;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;/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-32054.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=000243721.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">000243721</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 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="43">15.9949146 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="43">0 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="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 10 8 38 10 10 11 33 6 8 23 7 24 25 9 26 27 28 29 30 31 32 16 17 13 14 15 18 19 16 34 17 35 36 37 20 39 21 40 22 41 22 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4826 1.3798 1.4259 0.998 1.2161 1.3953 1.4333 1.0252 1.5261 1.5376 1.1135 1.535 1.1104 1.1087 1.5256 1.1093 1.1082 1.107 1.1059 1.0962 1.0966 1.0961 1.4046 1.4098 1.4783 1.4042 1.4044 1.4042 1.4042 1.394 1.0914 1.3937 1.0908 1.0955 1.0874 1.3971 1.0888 1.3971 1.0886 1.3987 1.0889 1.3987 1.0888 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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 8 10 10 11 1 1 1 6 6 8 5 5 5 7 7 24 6 6 6 9 9 26 2 2 2 5 5 28 7 7 7 30 30 31 1 1 3 4 4 16 13 13 14 12 12 18 12 12 16 12 12 17 11 11 14 11 11 15 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 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 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 38 11 33 33 6 8 23 8 23 23 7 24 25 24 25 25 9 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 3 4 4 16 17 17 14 15 15 18 19 19 16 34 34 17 35 35 14 36 36 15 37 37 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">117.225 110.0172 124.8516 117.5258 117.6173 102.1192 108.3345 107.5306 113.9959 113.4279 110.762 111.9098 109.5191 109.5903 109.6908 109.904 106.056 111.5832 109.3504 110.0188 109.9773 109.7743 105.9819 110.2075 102.957 110.0279 112.6028 111.4753 109.2425 111.8036 111.0582 111.7761 107.2522 107.4332 107.2694 123.8775 107.2064 128.9153 122.2718 117.0748 120.6531 120.3192 120.2445 119.4363 120.1179 120.1541 119.7281 120.7476 119.7573 119.4941 120.6343 119.7163 119.6483 119.2632 120.6665 120.0703 119.2653 121.0184 119.7164 119.9802 119.9051 120.1135 119.9801 119.9114 120.1064 120.2136 119.8297 119.9567 120.2132 119.8358 119.951 119.8848 120.0554 120.0598</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">10 10 10 5 5 38 38 38 11 11 33 33 10 10 33 33 1 1 1 8 8 8 23 23 23 1 1 1 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 17 17 4 4 16 16 14 14 15 15 13 13 15 15 13 13 14 14 12 12 19 19 12 12 18 18 12 12 34 34 12 12 35 35 13 13 39 39 13 13 40 40 18 18 41 41 19 19 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">5 5 5 10 10 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">6 8 23 3 4 5 28 29 1 3 1 3 16 17 16 17 7 24 25 7 24 25 7 24 25 2 28 29 2 28 29 2 28 29 9 26 27 9 26 27 9 26 27 30 31 32 30 31 32 30 31 32 14 36 14 36 15 37 15 37 18 19 18 19 16 34 16 34 17 35 17 35 20 39 20 39 21 40 21 40 11 36 11 36 11 37 11 37 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-165.8784 73.5015 -46.255 -5.6449 174.6556 60.5994 -179.0735 -62.726 178.4837 -1.1957 -0.6596 179.6611 1.4303 -178.7176 -179.4272 0.425 75.5667 -46.2967 -162.2496 -167.8334 70.3032 -45.6498 -39.8253 -161.6887 82.3583 -104.8982 140.7687 17.5796 142.1715 27.8383 -95.3508 12.8116 -101.5216 135.2893 -178.9644 -57.0717 58.9388 -57.1996 64.6932 -179.2964 59.0315 -179.0757 -63.0653 -60.2406 -179.9973 60.2426 178.2291 58.4725 -61.2876 61.9968 -57.7598 -177.5199 179.7665 -0.2176 -0.0804 179.9354 -179.9086 0.0319 -0.054 179.8866 56.9686 -123.0158 -122.9986 57.0171 179.9803 0.3406 -0.0523 -179.692 179.8823 0.2573 -0.0851 -179.7101 179.9327 0.3311 -0.0829 -179.6845 179.9436 0.4753 -0.0408 -179.5091 0.1336 -179.8821 179.7742 -0.2415 0.137 -179.8044 179.7622 -0.1792 0.1255 -179.8629 179.7263 -0.2622 0.1225 -179.7943 179.5899 -0.3269 -0.0441 179.9156 179.9444 -0.0959 -0.0803 179.96 179.8364 -0.1233</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">232</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15225 NPrTT= 77553 LenC2= 11727 LenP2D= 36340.</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= 262 RedAO= T EigKep= 5.65D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 232</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="123">0.00281 0.00315 0.00427 0.00464 0.00729 0.01084 0.01211 0.01488 0.01622 0.01710 0.01722 0.01728 0.01790 0.01997 0.02045 0.02055 0.02063 0.02082 0.02085 0.02099 0.02103 0.02106 0.02107 0.02112 0.02116 0.02118 0.02119 0.02132 0.03369 0.03565 0.03730 0.04151 0.04759 0.04805 0.04839 0.05413 0.05517 0.05548 0.06099 0.06933 0.08254 0.08297 0.08636 0.11553 0.12162 0.12402 0.14365 0.14977 0.15785 0.15967 0.15992 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16012 0.16026 0.16085 0.16117 0.18177 0.20486 0.21541 0.21935 0.21986 0.22001 0.22044 0.22646 0.22902 0.23066 0.23357 0.24046 0.24990 0.24998 0.25028 0.25201 0.28987 0.29211 0.29748 0.30327 0.32217 0.32543 0.32611 0.32673 0.32720 0.32795 0.32877 0.33023 0.33378 0.34077 0.34105 0.34112 0.34629 0.34719 0.34779 0.34937 0.34945 0.34961 0.34992 0.35056 0.35164 0.37141 0.41156 0.41296 0.41600 0.41820 0.43290 0.43448 0.44249 0.44703 0.45035 0.45172 0.45546 0.45630 0.45901 0.46316 0.46996 0.47766 0.49140 0.52576 0.69638 0.87773</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.97572978D-08.</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">0.00066179 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="222">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="222">2.86188 2.63807 2.75094 1.89193 2.38994 2.60945 2.69002 1.93241 2.90081 2.92511 2.09514 2.91908 2.09523 2.09470 2.91688 2.08975 2.09594 2.08650 2.10308 2.09091 2.08844 2.09084 2.68131 2.68332 2.81582 2.68650 2.68760 2.68917 2.68920 2.66068 2.07044 2.65638 2.06983 2.06247 2.07410 2.66623 2.07107 2.66642 2.07139 2.67279 2.07086 2.67266 2.07094 2.07030 2.06284 1.86507 2.23727 2.00121 2.04461 1.82279 1.94405 1.87013 1.98574 1.93955 1.89783 1.99477 1.90325 1.87307 1.91909 1.90591 1.86272 1.95931 1.90532 1.90480 1.91861 1.91336 1.85972 1.98222 1.83460 1.96002 1.90129 1.89595 1.88612 1.94082 1.94247 1.93810 1.88026 1.87854 1.88085 2.18123 1.89366 2.20828 2.15298 2.04802 2.08219 2.11878 2.11702 2.04738 2.11142 2.11242 2.05934 2.13368 2.08353 2.06554 2.11708 2.08943 2.07621 2.08421 2.08922 2.10972 2.10184 2.09353 2.08776 2.11251 2.08681 2.08341 2.11256 2.08732 2.08277 2.09982 2.08861 2.09470 2.09971 2.08888 2.09453 2.08243 2.10037 2.10039 -2.96138 1.17117 -0.90244 -0.13157 3.01691 0.89374 2.97043 -1.26623 3.09487 -0.03971 -0.03105 3.11756 0.01174 -3.13065 3.13732 -0.00507 1.06414 -1.09139 -3.10291 -3.09569 1.03197 -0.97955 -0.94666 -3.10218 1.16948 -1.64087 2.60423 0.55358 2.58776 0.54968 -1.50097 0.41610 -1.62198 2.61055 3.12747 -1.02376 1.00253 -1.00874 1.12322 -3.13368 1.02956 -3.12166 -1.09538 -1.04087 -3.13733 1.05048 3.11792 1.02146 -1.07391 1.07918 -1.01729 -3.11265 -3.13948 -0.00652 0.00293 3.13589 3.14123 -0.01160 -0.00113 3.12923 0.55994 -2.58031 -2.58214 0.56079 -3.14133 0.03272 0.00074 -3.10840 -3.13999 0.03476 0.00113 -3.10731 -3.13853 0.03565 0.00176 -3.10724 3.14133 0.03492 0.00103 -3.10537 -0.00278 -3.13563 3.10668 -0.02617 -0.00093 -3.13133 3.10775 -0.02265 -0.00296 -3.13385 3.10610 -0.02479 -0.00265 -3.13213 3.10384 -0.02564 0.00132 -3.14085 3.13218 -0.00999 0.00145 -3.13957 3.13090 -0.01012</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">0.000113 0.000014 0.002714 0.000662</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">-8.870098e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 10 8 38 10 10 11 33 6 8 23 7 24 25 9 26 27 28 29 30 31 32 16 17 13 14 15 18 19 16 34 17 35 36 37 20 39 21 40 22 41 22 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.5144 1.396 1.4557 1.0012 1.2647 1.3809 1.4235 1.0226 1.535 1.5479 1.1087 1.5447 1.1087 1.1085 1.5435 1.1058 1.1091 1.1041 1.1129 1.1065 1.1052 1.1064 1.4189 1.42 1.4901 1.4216 1.4222 1.423 1.4231 1.408 1.0956 1.4057 1.0953 1.0914 1.0976 1.4109 1.096 1.411 1.0961 1.4144 1.0958 1.4143 1.0959 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 8 10 10 11 1 1 1 6 6 8 5 5 5 7 7 24 6 6 6 9 9 26 2 2 2 5 5 28 7 7 7 30 30 31 1 1 3 4 4 16 13 13 14 12 12 18 12 12 16 12 12 17 11 11 14 11 11 15 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 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 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 38 11 33 33 6 8 23 8 23 23 7 24 25 24 25 25 9 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 3 4 4 16 17 17 14 15 15 18 19 19 16 34 34 17 35 35 14 36 36 15 37 37 20 39 39 21 40 40 22 41 41 22 42 42 21 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">118.1923 106.8608 128.1863 114.6607 117.1474 104.438 111.3856 107.1506 113.7744 111.1283 108.7374 114.2919 109.0482 107.3193 109.9557 109.2009 106.7261 112.26 109.1667 109.137 109.9282 109.6274 106.5541 113.5727 105.115 112.301 108.936 108.6297 108.0665 111.201 111.2951 111.0451 107.731 107.6321 107.7645 124.9751 108.4986 126.5249 123.3566 117.3429 119.3004 121.3972 121.2963 117.3065 120.9757 121.0329 117.9913 122.2506 119.3775 118.3466 121.2995 119.7156 118.9582 119.4164 119.7037 120.878 120.4264 119.9506 119.6199 121.038 119.5652 119.3708 121.0407 119.5948 119.3342 120.3107 119.6688 120.0176 120.3047 119.6841 120.0076 119.3143 120.3423 120.3433</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">10 10 10 5 5 38 38 38 11 11 33 33 10 10 33 33 1 1 1 8 8 8 23 23 23 1 1 1 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 17 17 4 4 16 16 14 14 15 15 13 13 15 15 13 13 14 14 12 12 19 19 12 12 18 18 12 12 34 34 12 12 35 35 13 13 39 39 13 13 40 40 18 18 41 41 19 19 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">5 5 5 10 10 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">6 8 23 3 4 5 28 29 1 3 1 3 16 17 16 17 7 24 25 7 24 25 7 24 25 2 28 29 2 28 29 2 28 29 9 26 27 9 26 27 9 26 27 30 31 32 30 31 32 30 31 32 14 36 14 36 15 37 15 37 18 19 18 19 16 34 16 34 17 35 17 35 20 39 20 39 21 40 21 40 11 36 11 36 11 37 11 37 22 41 22 41 22 42 22 42 21 43 21 43 20 43 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-169.6745 67.1032 -51.7058 -7.5384 172.856 51.2073 170.1932 -72.5495 177.3227 -2.2752 -1.7789 178.6232 0.6726 -179.3733 179.7551 -0.2907 60.9706 -62.532 -177.7836 -177.3701 59.1274 -56.1243 -54.2396 -177.7421 67.0062 -94.0149 149.2114 31.7178 148.2679 31.4942 -85.9994 23.841 -92.9327 149.5737 179.1907 -58.6568 57.4406 -57.7968 64.3556 -179.5469 58.9896 -178.858 -62.7605 -59.6374 -179.7559 60.1883 178.6439 58.5254 -61.5304 61.8323 -58.2862 -178.342 -179.879 -0.3737 0.1677 179.6731 179.9793 -0.6644 -0.0646 179.2917 32.0823 -147.841 -147.9459 32.1308 -179.9847 1.8747 0.0424 -178.0982 -179.9082 1.9916 0.0647 -178.0355 -179.8247 2.0429 0.1009 -178.0315 179.9847 2.001 0.0592 -177.9246 -0.1591 -179.6586 177.9998 -1.4996 -0.0534 -179.4118 178.0609 -1.2975 -0.1694 -179.5566 177.9666 -1.4206 -0.1518 -179.458 177.8371 -1.4691 0.0755 -179.9574 179.4606 -0.5723 0.0832 -179.8839 179.3872</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.584888"
                                 y3="0.124204"
                                 z3="-0.51315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.464461"
                                 y3="2.973063"
                                 z3="0.930111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.190039"
                                 y3="1.249262"
                                 z3="0.915954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.395104"
                                 y3="-0.277938"
                                 z3="-0.694407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.779775"
                                 y3="0.688695"
                                 z3="0.158986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.907379"
                                 y3="-0.152769"
                                 z3="-0.432156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.949746"
                                 y3="-1.561744"
                                 z3="0.175546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.868084"
                                 y3="2.184272"
                                 z3="-0.187125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.063265"
                                 y3="-2.404586"
                                 z3="-0.438656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.351458"
                                 y3="0.454038"
                                 z3="0.010116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.019591"
                                 y3="-0.199202"
                                 z3="-0.477959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.797678"
                                 y3="-0.135525"
                                 z3="-0.145705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.264912"
                                 y3="-0.101872"
                                 z3="0.031426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.966972"
                                 y3="0.649215"
                                 z3="0.670308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.222769"
                                 y3="-0.953775"
                                 z3="-1.131801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.582325"
                                 y3="0.624676"
                                 z3="0.510752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.840328"
                                 y3="-0.99362"
                                 z3="-1.30422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.831413"
                                 y3="-0.412403"
                                 z3="1.278171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.097756"
                                 y3="0.240952"
                                 z3="-1.045846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.218513"
                                 y3="-0.381065"
                                 z3="1.441985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.483916"
                                 y3="0.272762"
                                 z3="-0.874064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.046527"
                                 y3="-0.038501"
                                 z3="0.368039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.647539"
                                 y3="0.544359"
                                 z3="1.255117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.779481"
                                 y3="-0.223753"
                                 z3="-1.532915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.877617"
                                 y3="0.358219"
                                 z3="-0.268499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.969752"
                                 y3="-2.058133"
                                 z3="0.021417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.089996"
                                 y3="-1.497514"
                                 z3="1.272921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.908158"
                                 y3="2.519209"
                                 z3="-0.364646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.249534"
                                 y3="2.432842"
                                 z3="-1.069462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.050219"
                                 y3="-1.956162"
                                 z3="-0.276038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.085782"
                                 y3="-3.408738"
                                 z3="0.001409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.931923"
                                 y3="-2.526109"
                                 z3="-1.520102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.728944"
                                 y3="-0.90946"
                                 z3="-1.429751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.408483"
                                 y3="1.290825"
                                 z3="1.434922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.863489"
                                 y3="-1.568858"
                                 z3="-1.765091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.055161"
                                 y3="1.242868"
                                 z3="1.152223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.410936"
                                 y3="-1.634902"
                                 z3="-2.070202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.519841"
                                 y3="2.762365"
                                 z3="1.173616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.188604"
                                 y3="-0.683626"
                                 z3="2.114099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.661345"
                                 y3="0.490011"
                                 z3="-2.011541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.655328"
                                 y3="-0.624488"
                                 z3="2.409281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.127345"
                                 y3="0.542179"
                                 z3="-1.710122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.126416"
                                 y3="-0.013572"
                                 z3="0.498861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" 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 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H21NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.1974999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO3/c1-2-6-17(13-20)22-18(21)19-16-11-9-15(10-12-16)14-7-4-3-5-8-14/h3-5,7-12,17,19-20H,2,6,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,22,20,21,6,18,19,14,15,16,17,8,13,12,11,5,10,4,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:43OOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s5;s7;s1s3s4;s4;;s12;s12;s12;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.312499 0.000000 2.292095 2.853890 0.000000 2.233770 4.756997 2.357440 0.000000 1.482623 2.431541 2.755716 3.621969 0.000000 2.340350 3.702514 4.195439 4.521622 1.526107 0.000000 2.984841 4.831140 4.752405 4.811418 2.536451 1.535027 0.000000 2.448829 1.425945 3.043510 4.287354 1.537642 2.569423 3.915885 0.000000 4.301097 6.127513 6.239704 6.059380 3.891001 2.531165 1.525631 5.093104 0.000000 1.379836 3.414185 1.216133 1.395261 2.444166 3.634335 4.127762 3.060395 5.529399 0.000000 3.619130 5.670331 2.987224 1.433322 4.922192 5.927329 6.157644 5.445631 7.418363 2.507352 0.000000 6.398408 7.972413 5.284134 4.230931 7.628235 8.709786 8.868750 8.009187 10.122878 5.185120 2.798609 0.000000 7.871914 9.298646 6.653897 5.709082 9.080068 10.182976 10.319459 9.417316 11.569402 6.639717 4.276879 1.478270 0.000000 5.700821 6.843325 4.207272 3.745079 6.766210 7.991496 8.234534 7.057590 9.596910 4.372961 2.414668 1.404196 2.500566 0.000000 5.939162 8.024374 5.340370 3.706356 7.307493 8.199416 8.298722 7.811527 9.424210 4.920311 2.418860 1.404435 2.499837 2.425408 0.000000 4.320244 5.582189 2.870592 2.485427 5.374007 6.603768 6.896430 5.711946 8.278457 2.981080 1.404633 2.432412 3.784055 1.394026 2.807231 0.000000 4.632263 6.990536 4.375250 2.425125 6.046215 6.855587 6.972631 6.628187 8.075073 3.743086 1.409758 2.430988 3.782452 2.804816 1.393721 2.445316 0.000000 8.621537 9.899283 7.224481 6.532891 9.738579 10.877237 10.898172 10.147416 12.181940 7.345224 5.126702 2.498032 1.404182 3.114732 3.592502 4.440632 4.789083 0.000000 8.699753 10.139272 7.614283 6.523035 9.960809 11.029262 11.260054 10.189792 12.460256 7.526703 5.128742 2.498469 1.404163 3.593560 3.114532 4.791592 4.440340 2.428758 0.000000 10.009222 11.208841 8.581283 7.908348 11.124424 12.271992 12.290826 11.495546 13.566026 8.728806 6.491987 3.779307 2.425733 4.442135 4.787310 5.800459 6.069740 1.397091 2.798625 0.000000 10.076366 11.419879 8.910399 7.900285 11.318610 12.406472 12.612020 11.532288 13.816073 8.881355 6.493624 3.779624 2.425746 4.788485 4.441643 6.072095 5.799900 2.798631 1.397126 2.421159 0.000000 10.669112 11.911687 9.341986 8.511595 11.850483 12.979101 13.086651 12.132884 14.329527 9.417687 7.079503 4.280895 2.802625 5.134803 5.133799 6.499698 6.498123 2.423814 2.423814 1.398684 1.398655 0.000000 2.105356 2.457183 2.578997 3.880097 1.113473 2.218124 2.701275 2.194998 4.171436 2.613460 5.033740 7.606300 9.019247 6.641141 7.425828 5.283182 6.247581 9.527143 10.017847 10.906989 11.336510 11.742138 0.000000 2.444838 4.244456 4.588118 4.464168 2.166680 1.110436 2.176706 2.905233 2.757088 3.819907 5.894300 8.689062 10.166211 8.100852 8.045485 6.735650 6.668348 10.978564 10.898049 12.362307 12.291115 12.967437 3.105545 0.000000 3.310088 3.754650 4.916327 5.535706 2.166310 1.108717 2.178159 2.716489 2.774258 4.535738 6.922866 9.688663 11.156056 8.899033 9.234914 7.505263 7.903598 11.835854 12.001149 13.228035 13.375522 13.944331 2.707268 1.772947 0.000000 2.639357 5.137507 4.412013 4.057044 2.756824 2.171471 1.109300 4.248744 2.171288 3.628580 5.347761 8.003582 9.439601 7.474552 7.367624 6.185667 6.053720 10.017519 10.381693 11.402098 11.722690 12.189751 2.898069 2.537037 3.092371 0.000000 3.477871 4.769271 4.783500 5.234478 2.781554 2.179214 1.108164 4.144919 2.167839 4.402261 6.486775 9.102651 10.522036 8.359804 8.670663 7.043043 7.411137 10.975184 11.557021 12.360196 12.878148 13.248236 2.500049 3.097031 2.537729 1.770735 0.000000 3.340013 1.991643 4.132446 5.319815 2.213192 2.672831 4.116760 1.107001 5.058014 4.129830 6.522331 9.104237 10.512768 8.160005 8.874802 6.817767 7.665822 11.253070 11.259868 12.598875 12.604346 13.225074 2.848302 2.984167 2.370437 4.688466 4.341515 0.000000 2.465978 2.082384 3.095845 3.954335 2.198247 3.136876 4.516357 1.105852 5.631670 2.946837 5.050046 7.557317 8.951677 6.697244 7.305051 5.395684 6.140232 9.801551 9.600873 11.126790 10.950392 11.652250 3.021331 3.100488 3.442735 4.677348 4.931709 1.804233 0.000000 4.931868 6.213672 6.785079 6.876193 4.228513 2.805060 2.184372 5.222747 1.096178 6.194096 8.261326 11.000390 12.457744 10.393636 10.357190 9.044367 9.001415 13.066568 13.352496 14.457844 14.716209 15.231677 4.491689 3.120454 2.594496 3.096475 2.540100 4.962381 5.859871 0.000000 5.000271 6.961408 6.819212 6.532219 4.704408 3.489691 2.175382 6.019592 1.096579 6.110232 7.811353 10.412413 11.822627 9.943177 9.693303 8.679155 8.388127 12.354258 12.761488 13.720289 14.087462 14.533240 4.810799 3.768913 3.782347 2.510402 2.502221 6.054862 6.581423 1.765529 0.000000 4.386428 6.506367 6.532477 6.032612 4.217350 2.804650 2.184009 5.312622 1.096150 5.674813 7.404330 10.112813 11.560851 9.699016 9.296849 8.397365 7.924835 12.274940 12.352924 13.649511 13.719905 14.323070 4.727370 2.574710 3.144647 2.538779 3.093190 5.276211 5.655925 1.767235 1.765702 0.000000 2.313687 5.303394 3.221028 1.025183 3.792856 4.362006 4.562633 4.579246 5.627846 2.078429 2.113705 4.768444 6.222021 4.527639 3.963177 3.385423 2.573713 7.114646 6.933590 8.466885 8.316099 8.999973 4.223778 4.109463 5.428107 3.732047 5.164205 5.509632 4.201686 6.510388 6.081967 5.449102 0.000000 6.409094 7.093808 4.627900 4.632746 7.325410 8.644276 8.920940 7.508509 10.338296 5.038583 3.403836 2.164331 2.712146 1.091435 3.414789 2.152370 3.896242 2.965830 3.806394 4.160720 4.793435 4.941336 7.097675 8.839952 9.486994 8.225076 8.945682 8.597319 7.204536 11.083986 10.690272 10.514007 5.492350 0.000000 6.783464 9.032830 6.377143 4.576948 8.198665 8.983883 9.024369 8.738031 10.049792 5.868487 3.408874 2.163605 2.709891 3.413907 1.090828 3.898046 2.153249 3.804150 2.963895 4.790864 4.158483 4.938628 8.366773 8.750094 10.042040 8.049265 9.455131 9.778309 8.191007 11.021629 10.271011 9.845123 4.651634 4.315658 0.000000 4.060031 4.741818 2.147922 2.741959 4.859589 6.221456 6.600445 5.083731 8.059053 2.683215 2.177762 3.423927 4.661281 2.161871 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2.965914 3.804386 4.157839 4.794993 1.088825 3.415648 2.159586 3.887448 3.410665 8.962322 10.624261 11.367650 9.494423 10.345028 10.878738 9.541992 12.534787 11.789889 11.843491 6.901250 2.743824 4.193767 4.758795 5.716999 8.495851 0.000000 8.389240 9.904504 7.489202 6.245411 9.689448 10.705398 11.026708 9.849316 12.178635 7.298479 4.936878 2.710331 2.163608 3.804905 2.967341 4.797760 4.159523 3.415476 1.088601 3.887208 2.159355 3.410399 9.865563 10.476134 11.670613 10.167792 11.416185 10.887805 9.168744 13.060612 12.539825 11.989260 6.567556 4.194615 2.744443 5.729016 4.752333 9.068662 4.315300 0.000000 10.675353 11.780493 9.164141 8.634954 11.728165 12.888673 12.835728 12.141642 14.123714 9.383038 7.249140 4.652795 3.411951 5.160138 5.682893 6.484303 6.909455 2.156631 3.887534 1.088909 3.408048 2.159418 11.421607 13.050899 13.830286 11.954067 12.825630 13.244572 11.847571 15.007911 14.225611 14.271286 9.225800 4.759568 5.717977 7.077985 7.751073 10.794985 2.485027 4.976117 0.000000 10.787001 12.134661 9.706178 8.621856 12.053818 13.115646 13.378810 12.202717 14.549002 9.634038 7.251761 4.653246 3.411937 5.683956 5.160155 6.912046 6.484599 3.887470 2.156671 3.407952 1.088843 2.159276 12.142510 12.930747 14.080166 12.493983 13.702445 13.253048 11.550689 15.448519 14.850995 14.391439 8.978848 5.720090 4.758147 7.763529 7.069617 11.252011 4.976290 2.484901 4.307365 0.000000 11.755756 12.947438 10.401825 9.599642 12.929751 14.065332 14.164735 13.196898 15.405268 10.499684 8.167573 5.368965 3.890695 6.197373 6.196458 7.571051 7.569589 3.409316 3.409352 2.159775 2.159795 1.088070 12.808479 14.055115 15.028243 13.263401 14.314595 14.287403 12.712542 16.311274 15.594409 15.399436 10.082176 5.939059 5.936564 8.303236 8.292010 11.991515 4.308634 4.308414 2.487373 2.487289 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8096682 0.0836509 0.0796504</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.96159 -9.96078 -9.93825 -9.91358 -9.91179 -9.91113 -9.90959 -9.90620 -9.90366 -9.90351 -9.90280 -9.90256 -9.90206 -9.90183 -9.90048 -9.89470 -9.88170 -1.04231 -0.95846 -0.91896 -0.87925 -0.79756 -0.77705 -0.74044 -0.71175 -0.68960 -0.68534 -0.67894 -0.65851 -0.61218 -0.60219 -0.57598 -0.56044 -0.54819 -0.53421 -0.52687 -0.52142 -0.50745 -0.48630 -0.47195 -0.46192 -0.43305 -0.42269 -0.42058 -0.41602 -0.40732 -0.40526 -0.39956 -0.39827 -0.39025 -0.38745 -0.38170 -0.37633 -0.36448 -0.35247 -0.34623 -0.34084 -0.33793 -0.32920 -0.32200 -0.31446 -0.30709 -0.30302 -0.29847 -0.29570 -0.28903 -0.28448 -0.28023 -0.25746 -0.23865 -0.23617 -0.23006 -0.22904 -0.20250 -0.19558</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.05411 -0.04465 -0.03376 -0.02674 0.00415 0.04561 0.05318 0.07561 0.08331 0.08950 0.09371 0.09901 0.10066 0.10612 0.10739 0.12193 0.13248 0.13733 0.14024 0.14066 0.14410 0.14521 0.15006 0.15410 0.15993 0.16286 0.16819 0.17390 0.18182 0.18401 0.18804 0.19563 0.20691 0.20860 0.21173 0.21774 0.22331 0.22584 0.22934 0.23757 0.24879 0.25116 0.25753 0.26552 0.26862 0.27035 0.27494 0.27857 0.28340 0.29578 0.29918 0.30746 0.31188 0.31578 0.32023 0.32236 0.32486 0.33267 0.33536 0.34257 0.35208 0.35748 0.35775 0.36633 0.37365 0.37501 0.37796 0.38413 0.39072 0.39491 0.39661 0.39911 0.40781 0.41163 0.41462 0.41669 0.42999 0.43212 0.43671 0.44867 0.45747 0.45937 0.46655 0.46984 0.48028 0.49356 0.49877 0.50618 0.51759 0.51951 0.54350 0.55013 0.56678 0.57034 0.60574 0.60701 0.61262 0.62883 0.63610 0.63981 0.64816 0.65535 0.65673 0.66224 0.67530 0.68080 0.73536 0.74991 0.75524 0.78298 0.79289 0.80445 0.81764 0.83731 0.84832 0.85573 0.87266 0.89548 0.91253 0.92113 0.92204 0.92451 0.93746 0.95725 0.96628 0.98157 0.98920 1.00063 1.00900 1.01677 1.02646 1.04213 1.05102 1.06379 1.06460 1.07143 1.09514 1.10549 1.11336 1.12335 1.13269 1.16283 1.16571 1.18719 1.19317 1.20718 1.24562 1.24806 1.26749 1.28595 1.29475 1.35077 1.41121 1.42322 1.46119 1.48228 1.49666 1.69221 1.69493 1.78537 22.26992 22.39223 22.42786 22.46300 22.54091 22.55940 22.56598 22.57523 22.60227 22.60613 22.63993 22.64577 22.67744 22.68405 22.70278 22.72303 22.79460 22.80217 31.49152 41.51622 41.52665 41.54590</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" 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 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H21NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.1974999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO3/c1-2-6-17(13-20)22-18(21)19-16-11-9-15(10-12-16)14-7-4-3-5-8-14/h3-5,7-12,17,19-20H,2,6,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,22,20,21,6,18,19,14,15,16,17,8,13,12,11,5,10,4,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:43OOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s5;s7;s1s3s4;s4;;s12;s12;s12;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.350674 0.000000 2.360592 2.750479 0.000000 2.253630 4.723407 2.363270 0.000000 1.514443 2.513450 2.856283 3.669550 0.000000 2.410220 3.807678 4.325248 4.622465 1.535045 0.000000 2.936347 5.035127 4.938878 4.777336 2.587172 1.544712 0.000000 2.529651 1.455734 3.061206 4.376075 1.547902 2.582275 3.972778 0.000000 4.340619 6.319743 6.454276 6.133984 3.951946 2.564196 1.543549 5.145392 0.000000 1.396007 3.380705 1.264704 1.380860 2.497995 3.722812 4.167473 3.116107 5.635309 0.000000 3.643412 5.637327 3.015653 1.423496 4.986590 6.029810 6.146566 5.540560 7.501656 2.522602 0.000000 6.496608 8.019507 5.400457 4.285628 7.782179 8.887460 8.946728 8.185375 10.280249 5.285766 2.863678 0.000000 7.983933 9.364375 6.787877 5.775560 9.252629 10.375546 10.417842 9.610003 11.742980 6.756055 4.353743 1.490070 0.000000 5.794985 6.859348 4.304696 3.768887 6.921679 8.172334 8.376707 7.201392 9.804723 4.461997 2.440907 1.421634 2.539394 0.000000 5.974640 8.038814 5.409821 3.727376 7.389076 8.305229 8.239119 7.951437 9.460224 4.964122 2.452336 1.422216 2.538642 2.428746 0.000000 4.408158 5.570249 2.945742 2.502146 5.513837 6.775105 7.034899 5.833262 8.483506 3.059002 1.418889 2.477830 3.842213 1.407969 2.826344 0.000000 4.639626 6.979407 4.411524 2.428875 6.092309 6.934239 6.867460 6.741872 8.078337 3.753391 1.419954 2.464935 3.832373 2.805354 1.405698 2.449799 0.000000 8.755366 9.799559 7.275207 6.632369 9.905647 11.120018 11.169062 10.226729 12.555528 7.448519 5.229009 2.535360 1.423048 3.038458 3.774658 4.423203 4.955014 0.000000 8.846079 10.419971 7.879574 6.611312 10.196864 11.228784 11.250865 10.549253 12.493610 7.710986 5.232901 2.536088 1.423062 3.775179 3.038143 4.967434 4.419566 2.439482 0.000000 10.159218 11.149162 8.665427 8.021610 11.313471 12.528304 12.565636 11.607486 13.939998 8.854478 6.609763 3.833256 2.467019 4.424930 4.960494 5.821077 6.235160 1.410908 2.818822 0.000000 10.237763 11.699478 9.179594 8.004296 11.569789 12.625134 12.638166 11.893557 13.883822 9.076841 6.612962 3.833858 2.467151 4.960720 4.425149 6.245401 5.818169 2.818937 1.411007 2.441209 0.000000 10.839094 12.039205 9.535772 8.633914 12.086559 13.231385 13.252200 12.385261 14.565102 9.593340 7.212197 4.348534 2.858464 5.231081 5.231214 6.612603 6.606379 2.450592 2.450544 1.414378 1.414310 0.000000 2.124384 2.549741 2.752321 3.925954 1.108698 2.193741 2.820584 2.174345 4.259715 2.697251 5.122712 7.809383 9.248622 6.865233 7.531462 5.483549 6.301936 9.766094 10.299653 11.170404 11.640262 12.043909 0.000000 2.646646 4.227253 4.750949 4.751430 2.167169 1.108749 2.187356 2.817166 2.798073 4.013317 6.162836 9.013215 10.499212 8.387580 8.341656 7.012877 6.955193 11.351205 11.241823 12.746216 12.649080 13.352308 3.099676 0.000000 3.376657 3.872900 4.979902 5.616565 2.144331 1.108469 2.177407 2.765989 2.795633 4.589624 6.999829 9.838354 11.319943 9.038738 9.328254 7.632299 7.974493 12.001899 12.219287 13.412145 13.607350 14.166919 2.542254 1.779169 0.000000 2.562510 5.320956 4.663752 4.019573 2.824214 2.175018 1.105846 4.280087 2.183810 3.695647 5.350333 8.103807 9.562936 7.659317 7.302766 6.369609 5.930009 10.378109 10.334282 11.759710 11.720621 12.383265 3.128756 2.541970 3.088175 0.000000 3.323366 5.048597 4.911744 5.028271 2.815702 2.177065 1.109124 4.247654 2.182388 4.329670 6.312632 9.029488 10.474419 8.384383 8.428326 7.062619 7.113901 11.104515 11.405389 12.496729 12.764614 13.274676 2.595360 3.097929 2.521027 1.775380 0.000000 3.413729 2.043647 4.130506 5.416964 2.173551 2.633994 4.130650 1.104126 5.058689 4.176655 6.623598 9.287684 10.713405 8.302965 9.029217 6.935864 7.795423 11.325529 11.643321 12.704684 12.989728 13.486550 2.724614 2.822004 2.389339 4.671623 4.420088 0.000000 2.569216 2.141794 3.226816 4.158243 2.176044 3.039837 4.425670 1.112905 5.523655 3.099637 5.276674 7.871797 9.283566 6.975606 7.581378 5.649637 6.385098 10.005918 10.114584 11.366317 11.463063 12.043819 3.038044 2.879127 3.420977 4.546530 4.906344 1.794379 0.000000 4.974994 6.402143 6.946669 6.940831 4.265025 2.830558 2.200472 5.281315 1.106461 6.274531 8.327635 11.137530 12.609674 10.566713 10.390946 9.212680 9.008111 13.369119 13.413059 14.765210 14.804729 15.443811 4.488529 3.155116 2.607979 3.110387 2.550112 4.977460 5.780595 0.000000 4.995504 7.195141 7.052885 6.535597 4.778644 3.528357 2.200672 6.091820 1.105157 6.190228 7.829151 10.505236 11.933295 10.122704 9.627057 8.859692 8.283000 12.737684 12.662182 14.098858 14.029979 14.708157 4.947614 3.816817 3.808887 2.532614 2.528110 6.080782 6.483732 1.786180 0.000000 4.501382 6.624258 6.774401 6.245049 4.273662 2.832490 2.198472 5.312009 1.106424 5.853888 7.619879 10.396421 11.858450 9.997997 9.494643 8.690214 8.099600 12.768128 12.509001 14.142616 13.908657 14.679481 4.820499 2.612806 3.166722 2.548681 3.109055 5.208573 5.481437 1.786077 1.786531 0.000000 2.285039 5.279169 3.215555 1.022585 3.792654 4.420918 4.398144 4.665574 5.606327 2.032434 2.097710 4.807454 6.272522 4.538509 3.968989 3.394055 2.566461 7.247399 6.955070 8.606114 8.361150 9.106116 4.194997 4.417342 5.493127 3.502050 4.802441 5.616239 4.385904 6.507470 5.946890 5.611088 0.000000 6.512491 7.099703 4.723507 4.652187 7.497347 8.841213 9.128252 7.638904 10.599384 5.131926 3.424978 2.179366 2.753949 1.095630 3.426438 2.155843 3.900564 2.765703 4.066502 4.059834 5.038332 5.043599 7.359919 9.108046 9.634090 8.487871 9.067013 8.722205 7.462617 11.300390 10.950755 10.839012 5.501525 0.000000 6.792960 9.048573 6.439239 4.588371 8.251616 9.053637 8.886230 8.873966 10.008926 5.895524 3.436975 2.183289 2.758316 3.428258 1.095309 3.921188 2.160236 4.070982 2.771392 5.043935 4.066410 5.050122 8.433323 9.032497 10.108927 7.889924 9.118281 9.933098 8.464733 10.990420 10.099538 9.987591 4.643989 4.342910 0.000000 4.172434 4.723036 2.234968 2.752985 5.031537 6.422199 6.830315 5.195814 8.334468 2.778386 2.176955 3.465597 4.718138 2.179643 3.917745 1.091414 3.439012 5.090818 5.909194 6.463086 7.126663 7.371614 4.903776 6.748501 7.169133 6.317632 6.781564 6.280135 5.126682 8.956237 8.791293 8.609294 3.761250 2.488582 5.012581 0.000000 4.600717 7.332796 4.916676 2.640453 6.104996 6.719365 6.520030 6.881678 7.585412 4.019066 2.185654 3.453421 4.706782 3.902863 2.169267 3.446243 1.097565 5.896945 5.083057 7.115891 6.456528 7.363299 6.416651 6.646511 7.804371 5.504987 6.873033 7.874218 6.488736 8.578044 7.726170 7.518938 2.329241 4.998124 2.478578 4.348873 0.000000 3.041483 1.001166 1.837103 4.001133 2.611795 4.096143 5.134623 1.991719 6.544426 2.692320 4.782214 7.076900 8.408098 5.889758 7.160256 4.613824 6.161888 8.814086 9.497822 10.165868 10.765323 11.074518 2.521432 4.548494 4.378294 5.236237 5.097742 2.864303 2.467517 6.766236 7.329801 6.875050 4.686738 6.120565 8.193205 3.737453 6.605978 0.000000 8.379382 9.208886 6.727374 6.373494 9.421891 10.690949 10.751018 9.741564 12.182662 7.036048 5.038124 2.750182 2.182947 2.766269 4.063146 4.054023 5.030069 1.095962 3.436265 2.169929 3.914490 3.438263 9.180335 11.014514 11.516467 10.028612 10.596997 10.826896 9.624825 12.940953 12.375626 12.476624 7.084566 2.273206 4.569901 4.550960 6.036315 8.212375 0.000000 8.545683 10.334829 7.837973 6.335220 9.956174 10.891860 10.911637 10.322502 12.080643 7.518908 5.045756 2.751951 2.183423 4.064090 2.766888 5.045928 4.055321 3.436598 1.096133 3.914494 2.169761 3.438099 10.165752 10.810025 11.915547 9.960064 11.164146 11.397724 9.807165 13.031575 12.254598 12.009414 6.547337 4.566578 2.279465 6.050308 4.546322 9.458087 4.348879 0.000000 10.820329 11.601750 9.183416 8.750042 11.894700 13.156415 13.197561 12.166489 14.603880 9.484237 7.364859 4.707101 3.454800 5.088753 5.901056 6.456837 7.114591 2.173059 3.914631 1.095850 3.436650 2.179936 11.669822 13.440229 13.996106 12.435946 13.053837 13.252149 11.993364 15.391480 14.757838 14.867371 9.393610 4.551393 6.048832 6.975404 8.030360 10.613208 2.490978 5.010336 0.000000 10.950935 12.525388 10.031330 8.721953 12.324896 13.320232 13.322536 12.645584 14.511135 9.850441 7.370065 4.708076 3.455054 5.901230 5.089507 7.126179 6.457206 3.914781 2.173348 3.436629 1.095892 2.179802 12.460339 13.275240 14.327296 12.372929 13.510251 13.731953 12.152063 15.461275 14.644757 14.471421 8.992355 6.043197 4.558510 8.041631 6.971404 11.614283 5.010375 2.490833 4.346068 0.000000 11.933781 13.084825 10.604369 9.729444 13.175478 14.326204 14.341118 13.458042 15.650314 10.683730 8.307746 5.444086 3.954017 6.301692 6.302119 7.691438 7.686050 3.444215 3.444208 2.183171 2.183121 1.095553 13.122444 14.446344 15.259188 13.468555 14.354089 14.558032 13.112749 16.532334 15.779718 15.764339 10.195857 6.050670 6.057731 8.424123 8.416709 12.119552 4.342551 4.342329 2.516050 2.515855 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7919846 0.0819188 0.0764882</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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15225 NPrTT= 77553 LenC2= 11627 LenP2D= 35978.</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= 262 RedAO= T EigKep= 5.41D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 243 244 244 244 244 MxSgAt= 43 MxSgA2= 43.</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">-977.235312911516</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.269726562770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034413651254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.556161143868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286434581098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.600477099074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044315955206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.679489030323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079011931250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682228568017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002739537694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682506061319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000277493301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682573207273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067145954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682582909546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009702273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682732249818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149340272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682731962279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000287539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682732587528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000625249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682732650445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682732667762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682732668863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682732668932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.682732668949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-977.682732669</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.737087473029e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.557130941149e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.966682006221e+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=602845135.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227712 IEndB=      227712 NGot=   939524096 MDV=   345774554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774554 LenY=   345705469</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=  34453 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">1.95270103e-01 -1.26262274e+00 -9.20216533e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 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">0.000596765 -0.012980964 -0.008653814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010013178 0.021712563 0.022053517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012790557 0.043214818 0.048540463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008268306 0.007220633 0.008626236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005437063 -0.000318308 -0.014122730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006314740 -0.000311081 0.003540851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003279787 -0.001545141 0.000611235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005702003 0.004150624 0.003897555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001758083 -0.006350450 0.001218244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001470505 -0.045906059 -0.051213929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019642546 -0.004518360 -0.007219101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009962376 0.000732483 0.001799701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009589542 -0.000414908 -0.001343615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001866953 0.000396877 0.004741067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002898147 -0.002817415 -0.007117977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007067356 0.009131474 0.010262874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001870447 0.000417550 -0.000180717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001651405 0.000957581 0.006120173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068938 -0.001058904 -0.006109092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004094003 -0.001953600 0.009715071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006152523 0.002220944 -0.008486946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010598432 0.000206135 0.001269296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004636770 0.003424889 -0.003912825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001162133 0.001398608 0.001960053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000437067 -0.000611431 0.002113002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000900712 0.000860450 -0.000526073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000582708 0.001411128 0.000302326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001065767 -0.005821793 -0.003510779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001382771 -0.005245102 -0.006719634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005547304 0.003633720 0.001242035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000605255 -0.005793133 0.002087075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001495401 0.000060959 -0.006543402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001856714 0.003316360 0.003881338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001542038 0.001656749 0.001343047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002311342 -0.001852479 -0.001189536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001014937 -0.002500438 -0.002927499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003936924 -0.003450667 -0.003932829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003855402 -0.002852683 -0.001915942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003364439 -0.001473467 0.003026732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002657048 0.001393960 -0.003920653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002075708 -0.001289437 0.004200269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003004869 0.001428292 -0.003640300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005268387 0.000119019 0.000635235</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051213929</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010041162</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">-977.698991615533</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699021074679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029459146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699021041491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699021191071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699021218578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699021224063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699021224257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699021224257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699021224300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-977.699021224</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.728020946940e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.517937006799e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.947512048082e+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=602845135.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227712 IEndB=      227712 NGot=   939524096 MDV=   345774554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774554 LenY=   345705469</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=  34453 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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-18.812603 -18.769968 -18.731045 -14.061696 -10.067661 -9.968970 -9.967303 -9.940548 -9.921040 -9.920787 -9.920294 -9.915902 -9.912341 -9.909597 -9.909483 -9.909198 -9.908502 -9.908054 -9.907547 -9.907344 -9.899156 -9.888348 -1.024701 -0.943190 -0.906057 -0.885633 -0.793237 -0.773059 -0.740650 -0.712019 -0.688653 -0.684977 -0.676191 -0.661552 -0.611560 -0.606360 -0.578354 -0.561380 -0.547849 -0.536453 -0.528469 -0.521619 -0.506246 -0.488027 -0.472266 -0.453919 -0.435827 -0.426269 -0.417907 -0.416440 -0.408833 -0.401263 -0.398059 -0.394460 -0.390987 -0.383206 -0.379401 -0.373810 -0.363110 -0.352933 -0.347389 -0.344483 -0.338680 -0.328419 -0.321771 -0.318008 -0.310667 -0.305718 -0.299647 -0.298299 -0.290438 -0.288221 -0.282003 -0.260979 -0.237710 -0.236485 -0.235145 -0.228901 -0.200298 -0.194332 -0.069514 -0.048684 -0.038867 -0.032094 0.003410 0.034861 0.049520 0.077205 0.079976 0.083449 0.085090 0.088851 0.095702 0.105537 0.111758 0.118974 0.127858 0.128832 0.132837 0.137161 0.139302 0.141864 0.149308 0.150081 0.158427 0.166158 0.172886 0.174513 0.178597 0.182771 0.186126 0.191288 0.201320 0.208964 0.211378 0.213486 0.217389 0.222628 0.225884 0.230953 0.242456 0.245091 0.255340 0.260015 0.263246 0.267919 0.269784 0.275970 0.281645 0.294194 0.294663 0.301443 0.303083 0.310349 0.313574 0.318496 0.324741 0.331572 0.332654 0.336183 0.339465 0.345296 0.356578 0.361385 0.362648 0.372180 0.375132 0.380043 0.384658 0.386114 0.391314 0.393066 0.396216 0.403999 0.408701 0.414560 0.423454 0.426681 0.434310 0.436982 0.451641 0.457088 0.462470 0.465801 0.476994 0.481251 0.485300 0.491966 0.498119 0.503342 0.523932 0.533628 0.548024 0.562356 0.598061 0.604177 0.609130 0.615636 0.625396 0.628584 0.636670 0.644454 0.654864 0.657037 0.670015 0.698431 0.726002 0.746303 0.766238 0.780570 0.796711 0.803481 0.818217 0.828953 0.851332 0.856469 0.884094 0.894577 0.907813 0.916705 0.923643 0.929124 0.938274 0.956802 0.966540 0.971330 0.989942 0.990516 1.000430 1.012201 1.024208 1.033272 1.052120 1.066859 1.074318 1.079239 1.091754 1.110228 1.122207 1.128417 1.134399 1.165714 1.177579 1.190847 1.196148 1.208565 1.246297 1.251363 1.254776 1.290109 1.310324 1.312050 1.381567 1.428010 1.442700 1.467417 1.480807 1.674860 1.690099 1.752672 22.265229 22.372383 22.429986 22.457666 22.536360 22.552535 22.562305 22.570131 22.596841 22.598921 22.625941 22.635101 22.666008 22.676758 22.707387 22.717359 22.766965 22.788286 31.479865 41.510086 41.525659 41.535187</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">29.115886 29.117336 29.118353 22.044419 15.958843 15.959283 15.956910 15.959000 15.954745 15.953714 15.954391 15.954470 15.954187 15.953941 15.955753 15.955575 15.956259 15.954672 15.954652 15.956865 15.958762 15.957712 2.398091 2.765727 2.467547 2.101020 1.511579 1.523240 1.500629 1.615675 1.586833 1.529022 1.613665 1.705902 1.552398 1.717097 1.422287 1.653728 1.492823 1.469114 1.422446 1.581951 1.384703 1.349894 1.228888 1.513313 1.406987 1.771787 1.381410 1.485613 1.073514 1.461153 1.377358 1.314413 1.380466 1.271791 1.256028 1.202822 1.395398 1.271893 1.294103 1.310832 1.456393 1.205157 1.594172 1.402605 1.512991 1.498045 1.253508 1.383619 1.163241 1.398314 2.097980 2.288172 1.329100 1.354923 2.250481 1.135164 2.160954 1.547360 1.618729 1.353620 1.398916 1.967747 1.865323 2.282419 1.453542 1.627694 1.142883 1.622938 1.287905 1.434719 1.165908 1.198605 1.635988 1.812959 1.331307 1.214365 1.184880 1.240081 1.246076 1.262563 1.650094 1.257699 1.390491 1.443517 1.191710 1.265196 1.303407 1.406948 1.418154 1.373867 1.578760 1.780638 1.120926 1.116800 1.019780 1.317094 1.380820 1.643388 1.484367 1.639574 1.531790 1.726952 1.890164 1.213939 1.609988 1.426795 1.512921 1.335977 1.686307 1.565190 1.686072 1.516641 1.610834 1.393366 1.542521 1.632862 1.557993 1.528332 1.289745 1.626367 1.565111 1.783614 1.691549 1.659632 2.026916 1.596281 1.750827 1.639109 1.725159 2.132110 1.936794 1.789638 2.193202 2.442458 1.914267 1.949473 1.990479 1.865910 1.677088 2.208408 1.872244 1.887356 2.459019 2.208802 2.262718 1.946327 2.324172 2.158959 1.886624 1.867807 1.812582 2.043794 2.288705 2.241619 2.200669 3.015903 2.601856 2.559072 3.141570 2.224592 2.072334 2.419908 2.372455 2.460511 2.549121 2.603669 2.202232 2.625906 2.600254 2.360944 2.701799 2.753255 2.920871 2.623818 2.608706 2.824787 2.858219 2.922352 2.802064 2.961258 2.877894 3.022270 3.010201 2.912719 2.918390 2.942057 2.985135 2.786505 2.963000 3.043625 2.997052 2.692703 2.643784 2.855110 2.709129 2.779914 2.639284 2.602814 2.697015 2.572742 2.667192 2.763041 2.726564 2.957039 2.872292 2.741978 2.764513 3.005755 2.842178 2.697677 3.107416 3.320198 3.230070 3.210545 2.896202 4.929032 4.855133 5.292343 57.410369 57.394753 57.405939 57.415620 57.412016 57.406733 57.410168 57.407565 57.395087 57.396171 57.399386 57.387320 57.373906 57.396788 57.396791 57.398610 57.384602 57.377812 80.072477 105.849485 105.844640 105.846577</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.728020946940D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4782.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T12:08:43.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O 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="43">-0.306047 -0.440010 -0.275848 -0.482307 0.026660 -0.448147 -0.351704 -0.395078 -0.703254 0.285182 0.480583 0.344128 0.318721 -0.415494 -0.391208 -0.349891 -0.463946 -0.413397 -0.415436 -0.227043 -0.226037 -0.244428 0.251382 0.214162 0.200613 0.215563 0.200997 0.220347 0.208357 0.213676 0.222078 0.213711 0.330906 0.253084 0.251885 0.298997 0.231334 0.372203 0.251551 0.250272 0.230158 0.229725 0.232999</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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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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>
                           <scalar dataType="xsd:string" dictRef="x:label">43  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="262">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="262">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="262">1.13237 0.85933 0.94545 0.90251 0.96530 1.25249 1.20500 0.17542 0.45882 0.42536 1.13232 0.85951 0.94332 0.90394 1.09559 1.22719 1.12417 0.29529 0.47670 0.38715 1.13247 0.85927 0.96438 0.86921 1.28429 1.06070 1.05367 0.45963 0.32534 0.31245 1.15908 0.83118 0.82105 0.73726 0.96987 1.08622 1.08162 0.12997 0.32184 0.31723 1.17455 0.81392 0.75281 0.55207 0.71288 0.89564 0.90760 0.01106 0.03410 0.14882 1.17428 0.81418 0.72473 0.63880 0.88006 0.87241 0.91361 0.13853 0.08591 0.18355 1.17429 0.81430 0.72477 0.60550 0.89670 0.84920 0.90902 0.12718 0.07525 0.16892 1.17439 0.81421 0.74046 0.61977 0.93123 0.83057 0.83025 0.20165 0.09677 0.11501 1.17426 0.81437 0.72469 0.68722 0.88494 0.90893 0.90717 0.16945 0.20896 0.21069 1.17449 0.81429 0.80078 0.14244 0.82567 0.82475 0.82369 0.07104 0.10511 0.10930 1.17439 0.81410 0.76474 0.31343 0.79926 0.88331 0.88899 -0.08604 -0.00480 -0.01797 1.17435 0.81388 0.75317 0.45373 0.90765 0.84546 0.85159 -0.12147 -0.05135 -0.00042 1.17437 0.81386 0.75491 0.44948 0.90545 0.77632 0.91556 -0.12175 0.22567 -0.23064 1.17438 0.81396 0.74997 0.58086 0.92245 0.84554 0.84365 0.07206 0.18359 0.20413 1.17438 0.81400 0.75079 0.55925 0.92139 0.84854 0.84380 0.09067 0.18325 0.19313 1.17433 0.81404 0.74861 0.56465 0.93176 0.84843 0.84985 0.06416 0.19104 0.17907 1.17433 0.81408 0.74482 0.56249 0.92417 0.85119 0.85515 0.15412 0.19447 0.19721 1.17438 0.81401 0.75118 0.55891 0.92632 0.76570 0.92014 0.08749 0.24535 0.14969 1.17438 0.81402 0.75093 0.55836 0.92127 0.76708 0.92396 0.06492 0.24789 0.17188 1.17442 0.81413 0.75485 0.52739 0.91818 0.75839 0.92709 0.00705 0.24216 0.11211 1.17442 0.81413 0.75483 0.52654 0.92199 0.75880 0.92298 0.03717 0.24102 0.08301 1.17442 0.81417 0.75554 0.53081 0.93805 0.76122 0.90252 0.14688 0.23589 -0.01724 0.51050 0.24584 0.51052 0.27931 0.51074 0.28907 0.51321 0.26936 0.51355 0.29117 0.51483 0.26982 0.51093 0.29142 0.51067 0.27912 0.51096 0.26902 0.51068 0.27806 0.48970 0.17826 0.51596 0.24372 0.51639 0.24331 0.50708 0.19369 0.51544 0.26137 0.46619 0.16142 0.51678 0.24523 0.51704 0.24820 0.51608 0.25780 0.51618 0.25855 0.51582 0.25412</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O 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="43">-0.322050 -0.445189 -0.321418 -0.455308 -0.003448 -0.426046 -0.345141 -0.354309 -0.690679 0.308430 0.470603 0.373413 0.336767 -0.390582 -0.379218 -0.365925 -0.472024 -0.393174 -0.394682 -0.235766 -0.234891 -0.242256 0.243654 0.210164 0.200187 0.217425 0.195279 0.215351 0.197651 0.210214 0.220027 0.211261 0.332045 0.240328 0.240304 0.299227 0.223191 0.372391 0.237984 0.234763 0.226112 0.225269 0.230065</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.47607916e-01 -1.48834370e+00 -1.05216983e+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">0.3752 -3.7830 -2.6743</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6480</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.2560 -143.2147 -126.2179</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.8224 9.0350 0.0891</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3069 -15.6518 1.3450 13.8224 9.0350 0.0891</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">98.2990 -68.6101 0.9394 48.4999 -62.6299 -28.0209 58.1522 -21.0235 -22.7430 46.9473</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14816.2711 -1416.4833 -688.7621 245.0923 18.9584 273.9063 -300.7070 -79.9598 -230.5641 -3331.6135 -2759.6935 -347.2176 -153.8807 54.7139 65.7749</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">-977.6990212</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.317E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.242E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.6367989,-11.6367616,0.9999628,10.2766298,6.717297,0.0662612</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H21N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1476079 -1.4883437 -1.0521698</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="-3.62344299"
                        y3="0.12333496"
                        z3="-0.3997343">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000024015 0.000013505 -0.000017882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001281 -0.000008486 -0.000046333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007395 0.000081813 0.000079438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000032804 0.000031668 0.000045254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000032311 0.000019472 0.000006040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026990 -0.000001038 -0.000017165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018581 0.000000247 0.000014156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017569 0.000012986 0.000033770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015656 -0.000013576 -0.000007253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000037853 -0.000107396 -0.000090082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000021742 -0.000002087 -0.000005732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000040471 0.000004989 -0.000000691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000038992 -0.000001471 0.000009888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017526 0.000015446 0.000023511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000023155 -0.000030823 -0.000032823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007813 -0.000008493 -0.000010747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010978 -0.000000759 -0.000005865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006190 0.000004415 0.000037950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000024275 -0.000010114 -0.000042413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010163 0.000000028 0.000001178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008951 -0.000009083 -0.000003603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000024994 -0.000005282 -0.000001616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007215 0.000006135 -0.000005340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004439 0.000008315 0.000007653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000309 -0.000001206 0.000001566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000602 0.000000888 -0.000003081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005252 -0.000001718 -0.000005200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000014667 -0.000008808 -0.000007061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007626 0.000003210 0.000012422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001251 0.000005380 -0.000003032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000617 0.000011744 -0.000001892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000086 0.000006834 0.000001569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003194 0.000001123 -0.000013135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000006635 -0.000008490 -0.000009475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003757 0.000009119 0.000011529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000016838 0.000000528 0.000007298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000010321 0.000001087 0.000003286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000031166 -0.000001261 0.000035261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000004156 -0.000009790 -0.000015740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000010982 0.000004228 0.000014401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000006988 -0.000008241 -0.000004541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000004971 0.000000296 0.000004772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000002365 -0.000005335 -0.000000239</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.4287342"
                        y3="2.93484531"
                        z3="1.23548269"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2086957"
                        y3="1.32033799"
                        z3="1.06247881"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.40226083"
                        y3="-0.23803209"
                        z3="-0.52061576"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.87182957"
                        y3="0.65606036"
                        z3="0.27203267"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-6.02125049"
                        y3="-0.12053567"
                        z3="-0.38530537"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.95345523"
                        y3="-1.65013916"
                        z3="-0.18072476"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.98596627"
                        y3="2.19169889"
                        z3="0.11459583"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-7.14039918"
                        y3="-2.38178956"
                        z3="-0.84283831"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3839462"
                        y3="0.47730403"
                        z3="0.13616516"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00826966"
                        y3="-0.16306766"
                        z3="-0.34419605"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.86185578"
                        y3="-0.12408847"
                        z3="-0.1071706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.34641256"
                        y3="-0.09950719"
                        z3="0.01851074"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.03651671"
                        y3="0.70712747"
                        z3="0.69839725"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.21341019"
                        y3="-0.98053014"
                        z3="-1.03922378"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.63238646"
                        y3="0.6982512"
                        z3="0.59487485"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.81301022"
                        y3="-1.00239027"
                        z3="-1.15917984"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.97126229"
                        y3="0.1653192"
                        z3="1.26930906"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.18211718"
                        y3="-0.33840316"
                        z3="-1.10826914"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.37681738"
                        y3="0.19253021"
                        z3="1.38904161"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.5879205"
                        y3="-0.31485051"
                        z3="-0.98950885"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.19418423"
                        y3="-0.04826473"
                        z3="0.26015082"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.79133296"
                        y3="0.41365913"
                        z3="1.35090856"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.04475742"
                        y3="0.11571581"
                        z3="-1.46833724"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.96768249"
                        y3="0.26329797"
                        z3="0.04555497"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.9997854"
                        y3="-2.02957863"
                        z3="-0.59234925"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.93883893"
                        y3="-1.8713351"
                        z3="0.90602054"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.05391545"
                        y3="2.47062276"
                        z3="0.08666698"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.52724662"
                        y3="2.48462774"
                        z3="-0.8561388"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.10583892"
                        y3="-2.03487617"
                        z3="-0.42831024"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.0784184"
                        y3="-3.47359145"
                        z3="-0.68315359"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.15986108"
                        y3="-2.20080785"
                        z3="-1.93418667"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.7500483"
                        y3="-0.88955689"
                        z3="-1.2278921"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.50161045"
                        y3="1.40279879"
                        z3="1.40559966"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.80927617"
                        y3="-1.66093528"
                        z3="-1.65703729"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.02045379"
                        y3="1.35004736"
                        z3="1.22088172"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.34091507"
                        y3="-1.68124305"
                        z3="-1.88093672"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.50433841"
                        y3="2.58159439"
                        z3="1.38727256"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.35275414"
                        y3="0.32080749"
                        z3="2.16060202"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.72907367"
                        y3="-0.51126427"
                        z3="-2.09131406"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.8343471"
                        y3="0.39153466"
                        z3="2.36472099"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.21031768"
                        y3="-0.4930781"
                        z3="-1.87372345"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.2856338"
                        y3="-0.02794933"
                        z3="0.35268066"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" 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 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1974999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21NO3/c1-2-6-17(13-20)22-18(21)19-16-11-9-15(10-12-16)14-7-4-3-5-8-14/h3-5,7-12,17,19-20H,2,6,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,22,20,21,6,18,19,14,15,16,17,8,13,12,11,5,10,4,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:43OOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s5;s7;s1s3s4;s4;;s12;s12;s12;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000243721</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jan-2018</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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H21NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.62344"
                        y3="0.12334"
                        z3="-0.39973"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.42873"
                        y3="2.93485"
                        z3="1.23548"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.2087"
                        y3="1.32034"
                        z3="1.06248"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.40226"
                        y3="-0.23803"
                        z3="-0.52062"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.87183"
                        y3="0.65606"
                        z3="0.27203"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-6.02125"
                        y3="-0.12054"
                        z3="-0.38531"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.95345"
                        y3="-1.65014"
                        z3="-0.18073"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.98597"
                        y3="2.1917"
                        z3="0.1146"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-7.1404"
                        y3="-2.38179"
                        z3="-0.84284"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.38395"
                        y3="0.4773"
                        z3="0.13617"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00827"
                        y3="-0.16307"
                        z3="-0.3442"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.86186"
                        y3="-0.12409"
                        z3="-0.10717"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.34641"
                        y3="-0.09951"
                        z3="0.01851"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.03652"
                        y3="0.70713"
                        z3="0.6984"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.21341"
                        y3="-0.98053"
                        z3="-1.03922"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.63239"
                        y3="0.69825"
                        z3="0.59488"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.81301"
                        y3="-1.00239"
                        z3="-1.15918"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.97126"
                        y3="0.16532"
                        z3="1.26931"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.18212"
                        y3="-0.3384"
                        z3="-1.10827"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.37682"
                        y3="0.19253"
                        z3="1.38904"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.58792"
                        y3="-0.31485"
                        z3="-0.98951"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.19418"
                        y3="-0.04827"
                        z3="0.26015"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.79133"
                        y3="0.41366"
                        z3="1.35091"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.04476"
                        y3="0.11572"
                        z3="-1.46834"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.96768"
                        y3="0.2633"
                        z3="0.04556"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.99979"
                        y3="-2.02958"
                        z3="-0.59235"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.93884"
                        y3="-1.87134"
                        z3="0.90602"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.05391"
                        y3="2.47062"
                        z3="0.08667"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.52725"
                        y3="2.48463"
                        z3="-0.85614"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.10584"
                        y3="-2.03488"
                        z3="-0.42831"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.07842"
                        y3="-3.47359"
                        z3="-0.68315"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.15986"
                        y3="-2.20081"
                        z3="-1.93419"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.75005"
                        y3="-0.88956"
                        z3="-1.22789"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.50161"
                        y3="1.4028"
                        z3="1.4056"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.80928"
                        y3="-1.66094"
                        z3="-1.65704"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.02045"
                        y3="1.35005"
                        z3="1.22088"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.34092"
                        y3="-1.68124"
                        z3="-1.88094"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.50434"
                        y3="2.58159"
                        z3="1.38727"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.35275"
                        y3="0.32081"
                        z3="2.1606"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.72907"
                        y3="-0.51126"
                        z3="-2.09131"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.83435"
                        y3="0.39154"
                        z3="2.36472"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.21032"
                        y3="-0.49308"
                        z3="-1.87372"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.28563"
                        y3="-0.02795"
                        z3="0.35268"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" 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 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <formula concise="C18H21NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1974999999998</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/C18H21NO3/c1-2-6-17(13-20)22-18(21)19-16-11-9-15(10-12-16)14-7-4-3-5-8-14/h3-5,7-12,17,19-20H,2,6,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,22,20,21,6,18,19,14,15,16,17,8,13,12,11,5,10,4,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:43OOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s5;s7;s1s3s4;s4;;s12;s12;s12;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;/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-426.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=000243721-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">000243721</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 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="43">15.9949146 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="43">0 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="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000262 0.000059 0.087485 0.026357</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.523667e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1619.9238734164</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-3.623443"
                                 y3="0.123335"
                                 z3="-0.399734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.428734"
                                 y3="2.934845"
                                 z3="1.235483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.208696"
                                 y3="1.320338"
                                 z3="1.062479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.402261"
                                 y3="-0.238032"
                                 z3="-0.520616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.87183"
                                 y3="0.65606"
                                 z3="0.272033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.02125"
                                 y3="-0.120536"
                                 z3="-0.385305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.953455"
                                 y3="-1.650139"
                                 z3="-0.180725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.985966"
                                 y3="2.191699"
                                 z3="0.114596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.140399"
                                 y3="-2.38179"
                                 z3="-0.842838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.383946"
                                 y3="0.477304"
                                 z3="0.136165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.00827"
                                 y3="-0.163068"
                                 z3="-0.344196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.861856"
                                 y3="-0.124088"
                                 z3="-0.107171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.346413"
                                 y3="-0.099507"
                                 z3="0.018511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.036517"
                                 y3="0.707127"
                                 z3="0.698397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.21341"
                                 y3="-0.98053"
                                 z3="-1.039224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.632386"
                                 y3="0.698251"
                                 z3="0.594875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.81301"
                                 y3="-1.00239"
                                 z3="-1.15918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.971262"
                                 y3="0.165319"
                                 z3="1.269309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.182117"
                                 y3="-0.338403"
                                 z3="-1.108269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.376817"
                                 y3="0.19253"
                                 z3="1.389042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.58792"
                                 y3="-0.314851"
                                 z3="-0.989509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.194184"
                                 y3="-0.048265"
                                 z3="0.260151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.791333"
                                 y3="0.413659"
                                 z3="1.350909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.044757"
                                 y3="0.115716"
                                 z3="-1.468337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.967682"
                                 y3="0.263298"
                                 z3="0.045555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.999785"
                                 y3="-2.029579"
                                 z3="-0.592349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.938839"
                                 y3="-1.871335"
                                 z3="0.906021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.053915"
                                 y3="2.470623"
                                 z3="0.086667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.527247"
                                 y3="2.484628"
                                 z3="-0.856139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.105839"
                                 y3="-2.034876"
                                 z3="-0.42831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.078418"
                                 y3="-3.473591"
                                 z3="-0.683154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.159861"
                                 y3="-2.200808"
                                 z3="-1.934187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.750048"
                                 y3="-0.889557"
                                 z3="-1.227892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.50161"
                                 y3="1.402799"
                                 z3="1.4056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.809276"
                                 y3="-1.660935"
                                 z3="-1.657037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.020454"
                                 y3="1.350047"
                                 z3="1.220882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.340915"
                                 y3="-1.681243"
                                 z3="-1.880937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.504338"
                                 y3="2.581594"
                                 z3="1.387273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.352754"
                                 y3="0.320807"
                                 z3="2.160602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.729074"
                                 y3="-0.511264"
                                 z3="-2.091314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.834347"
                                 y3="0.391535"
                                 z3="2.364721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.210318"
                                 y3="-0.493078"
                                 z3="-1.873723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.285634"
                                 y3="-0.027949"
                                 z3="0.352681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" 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 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H21NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.1974999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO3/c1-2-6-17(13-20)22-18(21)19-16-11-9-15(10-12-16)14-7-4-3-5-8-14/h3-5,7-12,17,19-20H,2,6,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,22,20,21,6,18,19,14,15,16,17,8,13,12,11,5,10,4,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:43OOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s5;s7;s1s3s4;s4;;s12;s12;s12;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.350674 0.000000 2.360591 2.750478 0.000000 2.253630 4.723407 2.363270 0.000000 1.514443 2.513450 2.856283 3.669551 0.000000 2.410220 3.807678 4.325247 4.622464 1.535044 0.000000 2.936347 5.035126 4.938877 4.777336 2.587171 1.544712 0.000000 2.529651 1.455734 3.061206 4.376075 1.547902 2.582275 3.972778 0.000000 4.340619 6.319743 6.454276 6.133983 3.951946 2.564196 1.543549 5.145392 0.000000 1.396007 3.380705 1.264704 1.380859 2.497995 3.722811 4.167473 3.116107 5.635309 0.000000 3.643412 5.637327 3.015654 1.423496 4.986591 6.029810 6.146566 5.540561 7.501656 2.522602 0.000000 6.496608 8.019507 5.400458 4.285629 7.782180 8.887460 8.946728 8.185375 10.280249 5.285766 2.863678 0.000000 7.983933 9.364375 6.787878 5.775561 9.252630 10.375546 10.417842 9.610003 11.742980 6.756055 4.353743 1.490070 0.000000 5.794985 6.859348 4.304697 3.768887 6.921680 8.172334 8.376706 7.201392 9.804723 4.461997 2.440907 1.421634 2.539394 0.000000 5.974640 8.038814 5.409822 3.727376 7.389076 8.305229 8.239119 7.951437 9.460224 4.964121 2.452336 1.422216 2.538643 2.428745 0.000000 4.408158 5.570248 2.945741 2.502146 5.513837 6.775104 7.034898 5.833261 8.483505 3.059002 1.418889 2.477831 3.842214 1.407970 2.826344 0.000000 4.639626 6.979406 4.411524 2.428875 6.092309 6.934238 6.867460 6.741872 8.078337 3.753391 1.419953 2.464936 3.832374 2.805354 1.405698 2.449799 0.000000 8.755365 9.799558 7.275208 6.632369 9.905647 11.120017 11.169061 10.226728 12.555527 7.448519 5.229008 2.535359 1.423048 3.038458 3.774658 4.423203 4.955014 0.000000 8.846079 10.419970 7.879574 6.611312 10.196864 11.228783 11.250865 10.549252 12.493610 7.710986 5.232900 2.536087 1.423062 3.775179 3.038143 4.967434 4.419566 2.439482 0.000000 10.159218 11.149162 8.665427 8.021610 11.313471 12.528303 12.565636 11.607486 13.939998 8.854477 6.609762 3.833256 2.467019 4.424930 4.960494 5.821077 6.235160 1.410908 2.818822 0.000000 10.237762 11.699478 9.179594 8.004296 11.569789 12.625133 12.638165 11.893556 13.883821 9.076840 6.612962 3.833858 2.467150 4.960719 4.425148 6.245401 5.818168 2.818937 1.411007 2.441210 0.000000 10.839094 12.039204 9.535772 8.633914 12.086559 13.231384 13.252199 12.385261 14.565102 9.593340 7.212196 4.348533 2.858464 5.231081 5.231214 6.612603 6.606378 2.450592 2.450544 1.414378 1.414311 0.000000 2.124384 2.549741 2.752321 3.925954 1.108698 2.193741 2.820584 2.174345 4.259715 2.697252 5.122713 7.809384 9.248623 6.865233 7.531462 5.483549 6.301936 9.766094 10.299653 11.170404 11.640261 12.043909 0.000000 2.646645 4.227252 4.750948 4.751429 2.167168 1.108750 2.187356 2.817165 2.798074 4.013317 6.162836 9.013214 10.499212 8.387580 8.341655 7.012876 6.955193 11.351204 11.241822 12.746216 12.649079 13.352308 3.099676 0.000000 3.376656 3.872899 4.979901 5.616564 2.144330 1.108468 2.177407 2.765989 2.795633 4.589624 6.999829 9.838354 11.319943 9.038738 9.328253 7.632298 7.974492 12.001898 12.219287 13.412144 13.607349 14.166918 2.542253 1.779168 0.000000 2.562510 5.320956 4.663751 4.019573 2.824214 2.175018 1.105846 4.280088 2.183810 3.695647 5.350333 8.103807 9.562936 7.659317 7.302765 6.369608 5.930008 10.378108 10.334282 11.759709 11.720620 12.383265 3.128756 2.541970 3.088175 0.000000 3.323366 5.048597 4.911743 5.028271 2.815701 2.177065 1.109125 4.247654 2.182388 4.329671 6.312632 9.029489 10.474419 8.384383 8.428326 7.062619 7.113901 11.104514 11.405389 12.496729 12.764614 13.274676 2.595360 3.097929 2.521027 1.775381 0.000000 3.413728 2.043647 4.130505 5.416963 2.173551 2.633995 4.130650 1.104126 5.058689 4.176655 6.623599 9.287684 10.713404 8.302965 9.029216 6.935863 7.795423 11.325529 11.643321 12.704684 12.989727 13.486550 2.724614 2.822004 2.389340 4.671624 4.420089 0.000000 2.569216 2.141794 3.226817 4.158244 2.176045 3.039837 4.425670 1.112905 5.523655 3.099638 5.276675 7.871797 9.283567 6.975607 7.581378 5.649637 6.385098 10.005918 10.114585 11.366317 11.463063 12.043820 3.038045 2.879126 3.420977 4.546531 4.906344 1.794379 0.000000 4.974994 6.402143 6.946669 6.940830 4.265024 2.830558 2.200472 5.281315 1.106462 6.274531 8.327635 11.137530 12.609674 10.566714 10.390946 9.212680 9.008111 13.369119 13.413059 14.765210 14.804728 15.443811 4.488529 3.155117 2.607979 3.110387 2.550113 4.977461 5.780595 0.000000 4.995504 7.195140 7.052885 6.535596 4.778643 3.528356 2.200671 6.091820 1.105156 6.190228 7.829151 10.505236 11.933295 10.122704 9.627056 8.859691 8.282999 12.737683 12.662182 14.098858 14.029978 14.708156 4.947614 3.816817 3.808887 2.532614 2.528110 6.080782 6.483731 1.786180 0.000000 4.501382 6.624258 6.774401 6.245048 4.273662 2.832490 2.198472 5.312010 1.106425 5.853888 7.619879 10.396421 11.858450 9.997997 9.494643 8.690214 8.099600 12.768128 12.509001 14.142615 13.908657 14.679481 4.820500 2.612806 3.166722 2.548681 3.109056 5.208573 5.481437 1.786078 1.786531 0.000000 2.285039 5.279169 3.215555 1.022585 3.792655 4.420918 4.398144 4.665574 5.606328 2.032434 2.097710 4.807454 6.272522 4.538509 3.968989 3.394054 2.566460 7.247398 6.955070 8.606114 8.361150 9.106115 4.194997 4.417342 5.493127 3.502050 4.802441 5.616240 4.385905 6.507470 5.946890 5.611088 0.000000 6.512491 7.099702 4.723507 4.652187 7.497347 8.841212 9.128252 7.638904 10.599383 5.131926 3.424977 2.179366 2.753949 1.095631 3.426438 2.155844 3.900564 2.765703 4.066502 4.059834 5.038333 5.043599 7.359919 9.108045 9.634089 8.487871 9.067012 8.722204 7.462617 11.300390 10.950754 10.839012 5.501525 0.000000 6.792960 9.048572 6.439239 4.588371 8.251616 9.053636 8.886229 8.873966 10.008925 5.895523 3.436974 2.183288 2.758316 3.428257 1.095308 3.921188 2.160236 4.070981 2.771392 5.043935 4.066410 5.050122 8.433323 9.032497 10.108927 7.889923 9.118281 9.933098 8.464733 10.990420 10.099538 9.987591 4.643988 4.342910 0.000000 4.172434 4.723036 2.234968 2.752985 5.031538 6.422199 6.830315 5.195814 8.334468 2.778386 2.176955 3.465597 4.718138 2.179644 3.917745 1.091414 3.439011 5.090818 5.909194 6.463085 7.126663 7.371613 4.903776 6.748500 7.169133 6.317632 6.781564 6.280135 5.126683 8.956237 8.791292 8.609295 3.761249 2.488582 5.012580 0.000000 4.600717 7.332796 4.916676 2.640453 6.104996 6.719365 6.520029 6.881678 7.585412 4.019066 2.185653 3.453422 4.706783 3.902863 2.169266 3.446243 1.097565 5.896944 5.083057 7.115891 6.456527 7.363299 6.416651 6.646511 7.804371 5.504986 6.873033 7.874218 6.488736 8.578044 7.726170 7.518938 2.329240 4.998124 2.478578 4.348873 0.000000 3.041483 1.001167 1.837103 4.001132 2.611796 4.096143 5.134623 1.991719 6.544426 2.692320 4.782214 7.076899 8.408097 5.889758 7.160255 4.613823 6.161888 8.814085 9.497821 10.165867 10.765322 11.074517 2.521432 4.548493 4.378294 5.236237 5.097742 2.864303 2.467518 6.766236 7.329801 6.875050 4.686738 6.120564 8.193204 3.737453 6.605978 0.000000 8.379381 9.208885 6.727374 6.373494 9.421891 10.690949 10.751018 9.741564 12.182662 7.036047 5.038124 2.750182 2.182947 2.766268 4.063146 4.054023 5.030069 1.095962 3.436265 2.169929 3.914489 3.438263 9.180335 11.014513 11.516467 10.028611 10.596997 10.826896 9.624825 12.940952 12.375625 12.476624 7.084565 2.273207 4.569901 4.550959 6.036315 8.212374 0.000000 8.545683 10.334829 7.837974 6.335220 9.956175 10.891859 10.911637 10.322502 12.080644 7.518908 5.045756 2.751951 2.183423 4.064090 2.766888 5.045928 4.055322 3.436598 1.096132 3.914494 2.169761 3.438099 10.165753 10.810025 11.915547 9.960064 11.164147 11.397724 9.807166 13.031576 12.254598 12.009414 6.547337 4.566579 2.279466 6.050308 4.546323 9.458087 4.348879 0.000000 10.820329 11.601750 9.183416 8.750042 11.894700 13.156414 13.197561 12.166489 14.603879 9.484237 7.364859 4.707101 3.454799 5.088753 5.901056 6.456837 7.114591 2.173059 3.914631 1.095850 3.436650 2.179936 11.669822 13.440228 13.996106 12.435945 13.053837 13.252148 11.993365 15.391480 14.757838 14.867371 9.393610 4.551393 6.048832 6.975403 8.030360 10.613207 2.490978 5.010336 0.000000 10.950935 12.525388 10.031330 8.721953 12.324897 13.320232 13.322535 12.645584 14.511135 9.850441 7.370065 4.708076 3.455054 5.901230 5.089508 7.126179 6.457207 3.914781 2.173348 3.436629 1.095892 2.179802 12.460339 13.275239 14.327296 12.372929 13.510252 13.731953 12.152063 15.461275 14.644756 14.471422 8.992355 6.043198 4.558510 8.041631 6.971405 11.614282 5.010375 2.490833 4.346067 0.000000 11.933781 13.084825 10.604370 9.729445 13.175478 14.326204 14.341118 13.458042 15.650314 10.683730 8.307746 5.444086 3.954017 6.301692 6.302120 7.691439 7.686050 3.444216 3.444209 2.183171 2.183122 1.095554 13.122444 14.446344 15.259187 13.468555 14.354090 14.558032 13.112750 16.532335 15.779718 15.764339 10.195857 6.050670 6.057731 8.424123 8.416709 12.119552 4.342552 4.342329 2.516050 2.515855 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H21NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.312412"
                                 y3="-0.193131"
                                 z3="-0.299702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.13027"
                                 y3="3.056129"
                                 z3="-0.320557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.893652"
                                 y3="1.588937"
                                 z3="0.31977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.088808"
                                 y3="-0.557167"
                                 z3="-0.255996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.558469"
                                 y3="0.603743"
                                 z3="0.025675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.706798"
                                 y3="-0.404158"
                                 z3="-0.122102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.618362"
                                 y3="-1.613129"
                                 z3="0.835344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.692719"
                                 y3="1.84186"
                                 z3="-0.893587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.8048"
                                 y3="-2.585005"
                                 z3="0.661095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.07055"
                                 y3="0.389893"
                                 z3="-0.041445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.322844"
                                 y3="-0.397207"
                                 z3="-0.166591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.178523"
                                 y3="-0.23176"
                                 z3="-0.031022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.664148"
                                 y3="-0.140778"
                                 z3="0.039343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.353603"
                                 y3="0.891593"
                                 z3="0.249385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.528585"
                                 y3="-1.447021"
                                 z3="-0.382333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.948485"
                                 y3="0.825746"
                                 z3="0.188662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.127145"
                                 y3="-1.532421"
                                 z3="-0.450589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.30149"
                                 y3="0.729364"
                                 z3="0.967628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.488393"
                                 y3="-0.91972"
                                 z3="-0.820294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.708018"
                                 y3="0.819265"
                                 z3="1.032867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.8952"
                                 y3="-0.833459"
                                 z3="-0.754022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.513925"
                                 y3="0.037543"
                                 z3="0.172698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.461563"
                                 y3="0.948129"
                                 z3="1.075065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.746703"
                                 y3="-0.755742"
                                 z3="-1.172874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.652212"
                                 y3="0.142611"
                                 z3="0.067471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.665521"
                                 y3="-2.146249"
                                 z3="0.659924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.587478"
                                 y3="-1.246744"
                                 z3="1.881751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.764157"
                                 y3="2.063188"
                                 z3="-1.042343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.249728"
                                 y3="1.598246"
                                 z3="-1.885034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.768989"
                                 y3="-2.078383"
                                 z3="0.855855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.727916"
                                 y3="-3.440902"
                                 z3="1.356004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.840112"
                                 y3="-2.98831"
                                 z3="-0.368602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.437729"
                                 y3="-1.480211"
                                 z3="-0.524183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.81929"
                                 y3="1.85296"
                                 z3="0.492938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.124643"
                                 y3="-2.345562"
                                 z3="-0.574792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.336806"
                                 y3="1.703846"
                                 z3="0.403072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.654076"
                                 y3="-2.486816"
                                 z3="-0.715133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.199928"
                                 y3="2.833828"
                                 z3="-0.024953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.692435"
                                 y3="1.316912"
                                 z3="1.664027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.025108"
                                 y3="-1.573151"
                                 z3="-1.56856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.175387"
                                 y3="1.4914"
                                 z3="1.76135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.508502"
                                 y3="-1.436901"
                                 z3="-1.432768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.606135"
                                 y3="0.106427"
                                 z3="0.223392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" 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 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H21NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.1974999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO3/c1-2-6-17(13-20)22-18(21)19-16-11-9-15(10-12-16)14-7-4-3-5-8-14/h3-5,7-12,17,19-20H,2,6,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,22,20,21,6,18,19,14,15,16,17,8,13,12,11,5,10,4,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:43OOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s5;s7;s1s3s4;s4;;s12;s12;s12;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7919846 0.0819188 0.0764882</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= 15225 NPrTT= 77553 LenC2= 11627 LenP2D= 35978.</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= 262 RedAO= T EigKep= 5.41D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 244 244 244 244 245 MxSgAt= 43 MxSgA2= 43.</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">-977.267130979086</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.248221619817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018909359269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.545156692442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296935072625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.571718284701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026561592259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.692785620538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121067335836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.698042950902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005257330365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.698746974888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000704023986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.698877763038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130788150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.698898599266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020836228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699011283737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112684471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699010790935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000492802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699011667896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000876961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699011724893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699011756671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699011758583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699011758707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.699011758711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-977.699011759</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.728021919164e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.517937210805e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.947512133714e+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=602845571.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228148 IEndB=      228148 NGot=   939524096 MDV=   345774118</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774118 LenY=   345705033</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=  34453 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523400 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=602630231.</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= 34453 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 7.59D+02 2.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.25D+02 1.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 4.74D-01 8.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 3.01D-04 1.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 7.82D-08 3.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.06D-11 3.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.12D-15 3.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 608 with 132 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 235.47 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">387.851 -1.813 185.385 5.208 27.764 133.162</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">590.964 -7.234 367.721 9.555 94.111 237.835</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">PT3378.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-20T12:23:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.81260 -18.76996 -18.73105 -14.06169 -10.06766 -9.96897 -9.96731 -9.94054 -9.92105 -9.92078 -9.92030 -9.91591 -9.91235 -9.90961 -9.90947 -9.90919 -9.90849 -9.90804 -9.90753 -9.90736 -9.89916 -9.88835 -1.02470 -0.94319 -0.90606 -0.88563 -0.79324 -0.77305 -0.74066 -0.71202 -0.68865 -0.68498 -0.67619 -0.66155 -0.61156 -0.60636 -0.57835 -0.56138 -0.54785 -0.53645 -0.52847 -0.52162 -0.50625 -0.48803 -0.47226 -0.45391 -0.43582 -0.42627 -0.41791 -0.41644 -0.40884 -0.40127 -0.39806 -0.39446 -0.39098 -0.38320 -0.37940 -0.37381 -0.36311 -0.35294 -0.34739 -0.34448 -0.33868 -0.32841 -0.32177 -0.31801 -0.31067 -0.30571 -0.29965 -0.29830 -0.29044 -0.28822 -0.28200 -0.26098 -0.23771 -0.23649 -0.23514 -0.22890 -0.20030 -0.19433</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.06951 -0.04869 -0.03886 -0.03209 0.00341 0.03487 0.04951 0.07722 0.07997 0.08345 0.08508 0.08885 0.09572 0.10555 0.11176 0.11897 0.12786 0.12884 0.13284 0.13716 0.13931 0.14187 0.14931 0.15007 0.15842 0.16615 0.17289 0.17452 0.17860 0.18277 0.18613 0.19130 0.20133 0.20897 0.21138 0.21349 0.21739 0.22263 0.22589 0.23095 0.24249 0.24508 0.25532 0.26002 0.26326 0.26791 0.26977 0.27601 0.28166 0.29419 0.29468 0.30144 0.30308 0.31035 0.31357 0.31851 0.32475 0.33159 0.33267 0.33619 0.33945 0.34531 0.35657 0.36141 0.36267 0.37219 0.37514 0.38003 0.38465 0.38616 0.39135 0.39307 0.39619 0.40401 0.40869 0.41457 0.42341 0.42671 0.43430 0.43699 0.45163 0.45709 0.46248 0.46581 0.47700 0.48126 0.48531 0.49199 0.49814 0.50334 0.52394 0.53366 0.54802 0.56236 0.59807 0.60418 0.60914 0.61561 0.62538 0.62860 0.63668 0.64442 0.65486 0.65704 0.67003 0.69843 0.72600 0.74628 0.76625 0.78058 0.79670 0.80344 0.81821 0.82895 0.85133 0.85646 0.88411 0.89459 0.90777 0.91670 0.92363 0.92913 0.93830 0.95681 0.96653 0.97132 0.98996 0.99052 1.00044 1.01220 1.02420 1.03327 1.05207 1.06686 1.07432 1.07924 1.09175 1.11025 1.12223 1.12843 1.13439 1.16573 1.17758 1.19084 1.19613 1.20854 1.24630 1.25138 1.25478 1.29012 1.31030 1.31204 1.38155 1.42802 1.44270 1.46742 1.48079 1.67488 1.69011 1.75268 22.26523 22.37239 22.42999 22.45767 22.53636 22.55255 22.56230 22.57013 22.59684 22.59892 22.62595 22.63510 22.66600 22.67677 22.70739 22.71735 22.76697 22.78829 31.47987 41.51009 41.52566 41.53518</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O 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="43">-0.322126 -0.445255 -0.321493 -0.455236 -0.003293 -0.426278 -0.345178 -0.354050 -0.690589 0.308531 0.470415 0.373332 0.336815 -0.390462 -0.379277 -0.365624 -0.472090 -0.393185 -0.394684 -0.235735 -0.234970 -0.242244 0.243605 0.210204 0.200225 0.217451 0.195293 0.215299 0.197569 0.210205 0.220006 0.211253 0.332013 0.240357 0.240293 0.299133 0.223198 0.372392 0.238002 0.234743 0.226093 0.225302 0.230039</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O 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="22">-0.322126 -0.072862 -0.321493 -0.123222 0.240312 -0.015850 0.067566 0.058818 -0.049125 0.308531 0.470415 0.373332 0.336815 -0.150104 -0.138984 -0.066491 -0.248892 -0.155183 -0.159941 -0.009642 -0.009667 -0.012206</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.51691441e-01 -1.81659418e+00 -1.44443083e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.87851404e+02 -1.81261438e+00 1.85385051e+02 5.20800326e+00 2.77637646e+01 1.33161546e+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">-7.5359 -0.0005 0.0006 0.0010 1.9496 7.1750 20.8951 25.1723 40.1473</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">19.6523 25.1318 40.1337 59.5339 67.6322 68.4592 83.3349 87.6167 112.4359 116.8349 134.9920 152.3035 199.2186 211.9192 226.6502 231.5542 287.4219 309.4263 326.5546 332.7990 370.7332 391.3153 405.0536 412.8204 427.3903 465.2315 499.8563 529.4965 553.8333 596.1051 613.8035 634.5066 647.0748 658.0830 701.3235 701.8447 708.5576 712.7284 728.8128 749.7679 770.6862 782.1555 827.7646 848.3580 856.2728 859.7818 870.8804 893.9099 918.4912 948.7092 958.1456 972.6946 984.0168 986.8580 988.1032 992.3313 993.4124 993.6117 1016.0177 1022.3988 1041.7195 1070.9222 1084.1396 1085.0476 1115.8495 1131.0619 1140.8372 1173.6442 1178.6699 1191.2634 1200.4794 1204.6351 1227.7588 1250.9848 1261.1447 1291.0114 1293.4757 1304.8936 1306.3989 1319.2879 1334.9953 1352.7947 1363.4843 1365.6701 1376.0283 1391.1168 1419.3820 1424.0150 1437.3585 1449.0102 1458.9628 1474.4457 1477.3621 1478.4019 1486.1839 1502.4725 1525.6993 1579.1894 1592.9018 1612.5241 1625.9156 1639.8097 2941.2001 2973.1250 2975.7549 2982.7782 3008.0105 3027.2111 3047.4807 3059.3809 3073.3857 3075.5252 3113.8612 3122.4127 3126.9029 3139.5054 3141.6660 3148.7210 3150.3215 3165.3408 3192.8904 3377.5729 3540.0237</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.4528 4.4968 4.4776 4.1622 4.2569 2.4281 3.1879 4.5419 4.8037 4.7314 2.7577 4.1866 3.9224 4.7941 2.8444 1.4287 4.0149 4.2641 5.2161 4.1138 5.8181 4.1198 2.8715 2.9865 4.3544 3.2097 3.3085 3.1871 2.4902 5.6877 6.4930 6.6432 1.4261 1.1204 3.3616 1.9072 4.5229 2.9537 3.1954 1.5641 1.9328 3.4716 1.4082 1.3113 1.9754 1.4975 2.1039 1.9533 1.4456 1.3853 2.0911 1.4357 1.5608 2.9467 3.2523 4.5609 2.2300 2.1737 3.7700 3.5292 1.8974 2.9344 1.8467 1.6256 2.2535 1.3789 2.1129 1.0533 2.8223 1.1119 1.0634 1.1356 1.3372 1.2343 1.9615 1.1390 3.0832 1.3310 1.4673 1.3674 1.2991 1.3257 2.2432 1.9574 9.0302 1.2168 2.0238 1.7002 2.3581 1.0846 1.0806 1.0545 2.1505 1.0422 1.0807 2.2037 3.1333 4.8052 5.6456 5.9923 6.1802 7.6059 1.0689 1.0392 1.0584 1.0621 1.0864 1.0950 1.1005 1.0941 1.1010 1.0993 1.0887 1.0847 1.0872 1.0915 1.0910 1.0956 1.0950 1.1016 1.0943 1.0659 1.0760</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0010 0.0017 0.0042 0.0087 0.0115 0.0067 0.0130 0.0205 0.0358 0.0381 0.0296 0.0572 0.0917 0.1269 0.0861 0.0451 0.1954 0.2405 0.3277 0.2684 0.4711 0.3717 0.2776 0.2999 0.4686 0.4093 0.4871 0.5265 0.4500 1.1908 1.4413 1.5758 0.3518 0.2859 0.9742 0.5535 1.3379 0.8840 1.0000 0.5180 0.6764 1.2513 0.5685 0.5561 0.8534 0.6522 0.9402 0.9196 0.7185 0.7346 1.1310 0.8003 0.8904 1.6908 1.8709 2.6462 1.2966 1.2644 2.2929 2.1736 1.2132 1.9828 1.2789 1.1276 1.6531 1.0393 1.6203 0.8548 2.3101 0.9297 0.9029 0.9709 1.1876 1.1381 1.8381 1.1185 3.0393 1.3353 1.4755 1.4022 1.3641 1.4294 2.4571 2.1509 10.0740 1.3874 2.4023 2.0314 2.8704 1.3417 1.3552 1.3507 2.7654 1.3422 1.4064 2.9310 4.2972 7.0605 8.4400 9.1802 9.6260 12.0500 5.4477 5.4123 5.5219 5.5677 5.7917 5.9121 6.0215 6.0334 6.1275 6.1265 6.2195 6.2310 6.2630 6.3389 6.3443 6.3999 6.4026 6.5030 6.5731 7.1645 7.9447</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.0967 0.0745 0.5044 0.0598 0.5921 0.3911 1.1900 2.3548 0.1320 2.2093 4.9616 2.9416 0.5672 3.0306 4.1961 2.3801 5.7290 1.6832 10.1327 3.2676 10.9761 1.3213 0.4472 0.3985 2.8228 5.9717 20.8379 8.3954 7.5545 9.0076 0.1065 1.1400 46.0345 93.8318 107.9624 14.2223 10.7688 12.7156 8.2333 6.9767 85.2645 26.7261 31.8127 0.3123 8.3384 39.7072 7.1728 8.0889 1.4554 2.1400 18.0728 0.0530 3.2207 46.9113 23.3382 142.1962 5.7645 34.0665 20.6174 131.9353 0.9121 7.8643 86.0203 9.8946 17.1778 26.4673 58.2731 0.3465 460.5590 7.6359 32.4764 30.7374 8.7716 8.3510 5.0426 0.6523 0.5136 5.5252 4.3983 45.3060 31.4959 37.8628 61.7112 35.9747 14.4570 10.2476 149.7845 33.8872 26.8734 1.1531 8.2363 4.0014 46.8931 12.0508 12.6163 369.6604 375.0868 36.2231 37.4112 20.8848 108.7104 228.0836 47.7984 35.1565 7.8253 55.4912 12.5792 11.7147 7.4109 54.8651 88.7060 57.2933 26.2448 6.2543 1.1894 20.1191 4.0418 23.2980 27.9273 29.2872 2.9246 324.4423 31.2436</array>
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                        y3="0.165319"
                        z3="1.269309"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.182117"
                        y3="-0.338403"
                        z3="-1.108269"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.376817"
                        y3="0.19253"
                        z3="1.389042"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.58792"
                        y3="-0.314851"
                        z3="-0.989509"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.194184"
                        y3="-0.048265"
                        z3="0.260151"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.791333"
                        y3="0.413659"
                        z3="1.350909"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.044757"
                        y3="0.115716"
                        z3="-1.468337"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.967682"
                        y3="0.263298"
                        z3="0.045555"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.999785"
                        y3="-2.029579"
                        z3="-0.592349"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.938839"
                        y3="-1.871335"
                        z3="0.906021"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.053915"
                        y3="2.470623"
                        z3="0.086667"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.527247"
                        y3="2.484628"
                        z3="-0.856139"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.105839"
                        y3="-2.034876"
                        z3="-0.42831"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.078418"
                        y3="-3.473591"
                        z3="-0.683154"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.159861"
                        y3="-2.200808"
                        z3="-1.934187"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.750048"
                        y3="-0.889557"
                        z3="-1.227892"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.50161"
                        y3="1.402799"
                        z3="1.4056"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.809276"
                        y3="-1.660935"
                        z3="-1.657037"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.020454"
                        y3="1.350047"
                        z3="1.220882"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.340915"
                        y3="-1.681243"
                        z3="-1.880937"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.504338"
                        y3="2.581594"
                        z3="1.387273"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.352754"
                        y3="0.320807"
                        z3="2.160602"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.729074"
                        y3="-0.511264"
                        z3="-2.091314"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.834347"
                        y3="0.391535"
                        z3="2.364721"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.210318"
                        y3="-0.493078"
                        z3="-1.873723"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.285634"
                        y3="-0.027949"
                        z3="0.352681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" 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 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1974999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21NO3/c1-2-6-17(13-20)22-18(21)19-16-11-9-15(10-12-16)14-7-4-3-5-8-14/h3-5,7-12,17,19-20H,2,6,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,22,20,21,6,18,19,14,15,16,17,8,13,12,11,5,10,4,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.3,21.1/rA:43OOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s5;s7;s1s3s4;s4;;s12;s12;s12;s11s14;s11s15;s13;s13;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s4;s14;s15;s16;s17;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
