<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.5631"
                        y3="0.2568"
                        z3="0.9508"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3459"
                        y3="0.6612"
                        z3="2.3412"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.7848"
                        y3="-1.2589"
                        z3="-1.7345"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.8979"
                        y3="-0.6877"
                        z3="-1.1665"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.6447"
                        y3="0.2611"
                        z3="0.0756"/>
                  <atom elementType="C" id="a6" x3="1.7495" y3="0.1812" z3="1.5453"/>
                  <atom elementType="C" id="a7" x3="2.1467" y3="1.1833" z3="0.4707"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9256"
                        y3="-1.1401"
                        z3="0.8106"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.5168"
                        y3="0.5117"
                        z3="-0.7165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3811"
                        y3="-0.9137"
                        z3="-0.5080"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3257"
                        y3="0.3900"
                        z3="2.0457"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1889"
                        y3="2.5653"
                        z3="0.5578"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7145"
                        y3="-2.4235"
                        z3="1.2878"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9244"
                        y3="1.2248"
                        z3="-1.8322"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6201"
                        y3="-1.9767"
                        z3="-1.3637"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.5998"
                        y3="3.2834"
                        z3="-0.5667"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.9552"
                        y3="-3.4943"
                        z3="0.4250"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.9630"
                        y3="2.6199"
                        z3="-1.7504"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.4029"
                        y3="-3.2732"
                        z3="-0.8880"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.8993"
                        y3="0.4162"
                        z3="1.2253"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.0848"
                        y3="0.3694"
                        z3="0.0328"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.5054"
                        y3="1.8061"
                        z3="-0.2376"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.6886"
                        y3="-0.5625"
                        z3="-1.0045"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4717"
                        y3="0.2359"
                        z3="2.3685"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.2170"
                        y3="1.3865"
                        z3="2.4903"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.0795"
                        y3="-0.3611"
                        z3="2.8061"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9137"
                        y3="3.0816"
                        z3="1.4708"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.3732"
                        y3="-2.5989"
                        z3="2.3021"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.2100"
                        y3="0.7267"
                        z3="-2.7527"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.9680"
                        y3="-1.8221"
                        z3="-2.3796"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.6410"
                        y3="4.3687"
                        z3="-0.5271"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.7963"
                        y3="-4.5118"
                        z3="0.7722"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.2799"
                        y3="3.2002"
                        z3="-2.6130"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.5840"
                        y3="-4.1227"
                        z3="-1.5414"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.4712"
                        y3="0.0503"
                        z3="1.0081"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.1473"
                        y3="0.0730"
                        z3="-0.7899"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.5962"
                        y3="1.9044"
                        z3="-0.2423"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.1067"
                        y3="2.4839"
                        z3="0.5247"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.1378"
                        y3="2.1478"
                        z3="-1.2120"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.2174"
                        y3="-1.8503"
                        z3="-2.3866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.1968999999998</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/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16,19-20H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,19,16,17,14,15,12,13,11,21,9,10,7,8,6,23,20,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:40OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1s2s5;s5;s21;s3s4s21;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s5;s22;s22;s22;s3;/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-32232.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=000100108.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100108</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">11 20 20 23 40 23 20 21 36 7 8 11 24 9 12 10 13 10 14 15 25 26 16 27 17 28 18 29 19 30 18 31 19 32 33 34 22 23 35 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4165 1.3734 1.2267 1.3545 0.9809 1.2265 1.3789 1.4448 1.0158 1.5221 1.522 1.5235 1.0965 1.4133 1.3854 1.4133 1.3854 1.4469 1.3854 1.3854 1.0966 1.0968 1.3961 1.0844 1.3961 1.0845 1.398 1.0849 1.398 1.0849 1.4047 1.0868 1.4047 1.0868 1.0869 1.0869 1.5212 1.5195 1.0965 1.0952 1.0952 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">11 23 20 20 21 7 7 7 8 8 11 6 6 9 6 6 10 7 7 10 8 8 9 1 1 1 6 6 25 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 2 5 5 5 22 22 23 21 21 21 37 37 38 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">20 40 21 36 36 8 11 24 11 24 24 9 12 12 10 13 13 10 14 14 9 15 15 6 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 2 5 5 22 23 35 23 35 35 37 38 39 38 39 39 4 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">116.4273 111.9622 123.7154 117.8086 118.4703 101.5693 112.6764 108.9854 112.6834 109.2388 111.2302 110.3976 128.34 121.2564 110.4007 128.3369 121.2561 108.8152 120.5918 130.5929 108.8125 120.5942 130.5932 108.6397 109.6724 109.3076 110.5081 110.0981 108.6006 118.1279 121.3435 120.5286 118.1244 121.3284 120.5472 118.3357 121.6287 120.0356 118.3341 121.6252 120.0407 120.789 119.7008 119.5102 120.7898 119.7005 119.5097 120.8976 119.6315 119.4708 120.8997 119.6294 119.4708 124.0021 110.2566 125.7414 110.5881 111.7351 107.6427 110.3648 109.6038 106.7791 111.1553 111.1074 111.0832 108.0598 107.5917 107.6827 122.291 114.7127 122.9938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">20 20 20 11 11 40 40 21 21 36 36 20 20 20 36 36 36 8 8 11 11 24 24 7 7 11 11 24 24 7 7 7 8 8 8 24 24 24 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 8 8 9 9 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 5 5 5 23 23 23 35 35 35 5 5 22 22 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">11 11 11 20 20 23 23 20 20 20 20 21 21 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">6 25 26 2 5 4 21 1 2 1 2 22 23 35 22 23 35 9 12 9 12 9 12 10 13 10 13 10 13 1 25 26 1 25 26 1 25 26 10 14 10 14 16 27 16 27 9 15 9 15 17 28 17 28 8 15 8 15 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 34 37 38 39 37 38 39 37 38 39 3 4 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">179.9993 -59.1206 59.838 -0.0035 -179.9979 0.2252 179.6667 179.9969 0.0026 -0.8877 179.118 89.7236 -146.9135 -29.9833 -89.3863 33.9766 150.9068 -0.6537 -179.7608 -121.4608 59.4321 114.5678 -64.5393 0.6511 179.7408 121.4533 -59.457 -114.3832 64.7066 59.5349 -60.8287 179.2042 -54.6835 -175.0471 64.9858 -177.7427 61.8937 -58.0733 0.4392 -179.6423 179.6199 -0.4615 179.4664 -0.4276 0.4454 -179.4485 -0.4323 179.6202 -179.597 0.4554 -179.4609 0.4636 -0.4589 179.4655 -0.0043 179.9363 -179.9119 0.0286 0.1811 -179.8611 -179.9205 0.0373 -0.1741 179.8763 179.8912 -0.0584 -0.1691 179.9127 179.7258 -0.1924 0.2014 -179.8948 -179.7236 0.1802 0.0924 179.9773 -179.8661 0.0188 -0.0804 -179.9832 179.87 -0.0328 -0.0998 -179.985 179.8185 -0.0666 0.0675 179.9705 -179.8365 0.0665 -178.3059 -57.9282 61.9245 57.5421 177.9198 -62.2276 -59.7858 60.5919 -179.5555 -3.26 176.1771 120.2292 -60.3336 -120.711 58.7261</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14878 NPrTT= 76779 LenC2= 12811 LenP2D= 40322.</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= 264 RedAO= T EigKep= 3.04D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 228</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="114">0.00107 0.00273 0.00457 0.00480 0.00758 0.00924 0.01320 0.01471 0.01500 0.01744 0.01852 0.01957 0.01967 0.02049 0.02064 0.02064 0.02093 0.02093 0.02099 0.02100 0.02202 0.02203 0.02211 0.02212 0.02218 0.02219 0.02299 0.03993 0.04404 0.04680 0.04952 0.05372 0.05514 0.05568 0.05737 0.05887 0.06319 0.06476 0.06942 0.11250 0.13661 0.13782 0.14986 0.15398 0.15989 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16019 0.16049 0.16081 0.17937 0.19310 0.20693 0.21440 0.21995 0.22000 0.22158 0.22602 0.22795 0.22975 0.24495 0.24642 0.24954 0.24999 0.25482 0.25922 0.28211 0.29202 0.29599 0.29662 0.30627 0.33621 0.33925 0.34045 0.34054 0.34151 0.34252 0.34372 0.35047 0.35174 0.35180 0.35186 0.35271 0.35410 0.35436 0.35466 0.35828 0.37619 0.37657 0.38233 0.40368 0.41320 0.42714 0.42764 0.43735 0.44474 0.45250 0.45816 0.46138 0.47318 0.47342 0.47769 0.48195 0.49897 0.51033 0.51190 0.52278 0.87912 0.92081</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.81150065D-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">0.00050165 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">2.79524 2.65704 2.38381 2.65346 1.87958 2.35627 2.59446 2.77102 1.93029 2.89303 2.89315 2.90503 2.10124 2.69578 2.65362 2.69573 2.65365 2.78959 2.66834 2.66829 2.08956 2.08979 2.68007 2.07221 2.67994 2.07217 2.67347 2.07099 2.67349 2.07095 2.67807 2.07064 2.67810 2.07065 2.07093 2.07095 2.94149 2.88200 2.09158 2.08466 2.08271 2.08587 2.00706 1.91684 2.10389 2.09209 2.08696 1.78760 2.00420 1.91426 2.00403 1.91387 1.83986 1.92291 2.25451 2.10573 1.92299 2.25434 2.10581 1.89566 2.10221 2.28531 1.89551 2.10228 2.28539 1.87811 1.90536 1.90412 1.94566 1.94354 1.88656 2.07591 2.11319 2.09409 2.07575 2.11314 2.09429 2.07386 2.11097 2.09835 2.07373 2.11093 2.09852 2.10311 2.09149 2.08859 2.10322 2.09143 2.08854 2.10555 2.09102 2.08662 2.10558 2.09114 2.08647 2.17265 1.91137 2.19916 1.96871 1.94444 1.89720 1.90562 1.87468 1.86922 1.92397 1.89359 1.93236 1.90339 1.90591 1.90427 2.13631 1.96192 2.18424 -3.10954 -0.99538 1.06276 0.00839 -3.12993 -0.01124 -3.11438 3.13889 0.00063 0.02123 -3.11703 1.33916 -2.79367 -0.73796 -1.82629 0.32407 2.37977 -0.01354 3.13818 -2.19766 0.95406 2.01797 -1.11350 0.01326 -3.13831 2.19749 -0.95407 -2.01854 1.11309 1.03007 -1.05864 3.11603 -1.03590 -3.12461 1.05006 3.13898 1.05026 -1.05825 0.00922 -3.12999 -3.14150 0.00247 3.13129 -0.01224 0.00075 3.14041 -0.00849 3.13113 -3.14110 -0.00148 -3.13171 0.01245 -0.00100 -3.14002 -0.00045 -3.13979 3.13843 -0.00092 -0.00346 3.13758 3.14112 -0.00103 0.00239 -3.13879 3.14151 0.00033 -0.00292 3.14048 3.14058 0.00079 0.00254 -3.14049 3.14159 -0.00144 0.00128 -3.14102 -3.13975 0.00113 -0.00086 3.14129 3.14032 -0.00071 0.00193 -3.13896 -3.14147 0.00083 -0.00162 3.13941 3.14140 -0.00075 -3.12025 -1.03711 1.05212 0.99115 3.07429 -1.11967 -1.03008 1.05306 -3.14090 -0.22760 2.95369 1.95834 -1.14354 -2.30012 0.88118</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">0.000043 0.000008 0.003725 0.000502</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.629076e-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">11 20 20 23 40 23 20 21 36 7 8 11 24 9 12 10 13 10 14 15 25 26 16 27 17 28 18 29 19 30 18 31 19 32 33 34 22 23 35 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4792 1.406 1.2615 1.4041 0.9946 1.2469 1.3729 1.4664 1.0215 1.5309 1.531 1.5373 1.1119 1.4265 1.4042 1.4265 1.4042 1.4762 1.412 1.412 1.1057 1.1059 1.4182 1.0966 1.4182 1.0965 1.4147 1.0959 1.4148 1.0959 1.4172 1.0957 1.4172 1.0957 1.0959 1.0959 1.5566 1.5251 1.1068 1.1032 1.1021 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">11 23 20 20 21 7 7 7 8 8 11 6 6 9 6 6 10 7 7 10 8 8 9 1 1 1 6 6 25 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 2 5 5 5 22 22 23 21 21 21 37 37 38 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">20 40 21 36 36 8 11 24 11 24 24 9 12 12 10 13 13 10 14 14 9 15 15 6 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 2 5 5 22 23 35 23 35 35 37 38 39 38 39 39 4 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">114.9962 109.8269 120.544 119.8678 119.5742 102.4218 114.8322 109.6793 114.8222 109.6565 105.4164 110.1745 129.1738 120.6492 110.1791 129.1643 120.6542 108.6132 120.4478 130.9388 108.6049 120.4516 130.9433 107.6076 109.1689 109.098 111.4782 111.3567 108.0917 118.9407 121.0768 119.9825 118.9317 121.0741 119.9941 118.8235 120.9498 120.2267 118.8161 120.9476 120.2363 120.4994 119.8334 119.6672 120.5055 119.8301 119.6643 120.639 119.8064 119.5545 120.6406 119.8137 119.5457 124.4836 109.5135 126.0026 112.7985 111.408 108.7017 109.1838 107.4114 107.0984 110.2355 108.4945 110.7161 109.056 109.2008 109.1068 122.4016 112.41 125.148</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">20 20 20 11 11 40 40 21 21 36 36 20 20 20 36 36 36 8 8 11 11 24 24 7 7 11 11 24 24 7 7 7 8 8 8 24 24 24 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 8 8 9 9 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 5 5 5 23 23 23 35 35 35 5 5 22 22 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">11 11 11 20 20 23 23 20 20 20 20 21 21 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">6 25 26 2 5 4 21 1 2 1 2 22 23 35 22 23 35 9 12 9 12 9 12 10 13 10 13 10 13 1 25 26 1 25 26 1 25 26 10 14 10 14 16 27 16 27 9 15 9 15 17 28 17 28 8 15 8 15 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 34 37 38 39 37 38 39 37 38 39 3 4 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-178.1636 -57.0311 60.8916 0.4808 -179.332 -0.6439 -178.4408 179.8454 0.0361 1.2164 -178.5928 76.7283 -160.0653 -42.2823 -104.6387 18.5677 136.3507 -0.7759 179.8045 -125.9166 54.6638 115.621 -63.7986 0.7597 -179.8116 125.907 -54.6644 -115.6536 63.7751 59.0189 -60.6559 178.5353 -59.3525 -179.0272 60.1639 179.8504 60.1757 -60.6331 0.5284 -179.3353 -179.9946 0.1417 179.4095 -0.7011 0.0428 179.9322 -0.4866 179.4004 -179.9717 -0.0847 -179.4339 0.7134 -0.0573 -179.91 -0.026 -179.897 179.8185 -0.0525 -0.198 179.7698 179.9729 -0.0593 0.1369 -179.8392 179.9951 0.019 -0.1675 179.9361 179.9418 0.0454 0.1453 -179.9368 179.9997 -0.0824 0.0735 -179.967 -179.8946 0.0649 -0.049 179.9828 179.9272 -0.0409 0.1103 -179.8492 -179.9931 0.0474 -0.093 179.8752 179.9889 -0.0429 -178.7769 -59.4217 60.282 56.7887 176.1439 -64.1524 -59.0193 60.3359 -179.9604 -13.0408 169.2341 112.2049 -65.5202 -131.787</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.5631"
                                 y3="0.2568"
                                 z3="0.9508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3459"
                                 y3="0.6612"
                                 z3="2.3412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.7848"
                                 y3="-1.2589"
                                 z3="-1.7345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.8979"
                                 y3="-0.6877"
                                 z3="-1.1665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.6447"
                                 y3="0.2611"
                                 z3="0.0756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.7495" y3="0.1812" z3="1.5453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.1467" y3="1.1833" z3="0.4707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.9256"
                                 y3="-1.1401"
                                 z3="0.8106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.5168"
                                 y3="0.5117"
                                 z3="-0.7165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3811"
                                 y3="-0.9137"
                                 z3="-0.5080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.3257"
                                 y3="0.3900"
                                 z3="2.0457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.1889"
                                 y3="2.5653"
                                 z3="0.5578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.7145"
                                 y3="-2.4235"
                                 z3="1.2878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.9244"
                                 y3="1.2248"
                                 z3="-1.8322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.6201"
                                 y3="-1.9767"
                                 z3="-1.3637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.5998"
                                 y3="3.2834"
                                 z3="-0.5667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.9552"
                                 y3="-3.4943"
                                 z3="0.4250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.9630"
                                 y3="2.6199"
                                 z3="-1.7504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.4029"
                                 y3="-3.2732"
                                 z3="-0.8880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.8993"
                                 y3="0.4162"
                                 z3="1.2253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.0848"
                                 y3="0.3694"
                                 z3="0.0328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.5054"
                                 y3="1.8061"
                                 z3="-0.2376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.6886"
                                 y3="-0.5625"
                                 z3="-1.0045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4717"
                                 y3="0.2359"
                                 z3="2.3685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.2170"
                                 y3="1.3865"
                                 z3="2.4903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.0795"
                                 y3="-0.3611"
                                 z3="2.8061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.9137"
                                 y3="3.0816"
                                 z3="1.4708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.3732"
                                 y3="-2.5989"
                                 z3="2.3021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.2100"
                                 y3="0.7267"
                                 z3="-2.7527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.9680"
                                 y3="-1.8221"
                                 z3="-2.3796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.6410"
                                 y3="4.3687"
                                 z3="-0.5271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.7963"
                                 y3="-4.5118"
                                 z3="0.7722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.2799"
                                 y3="3.2002"
                                 z3="-2.6130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.5840"
                                 y3="-4.1227"
                                 z3="-1.5414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.4712"
                                 y3="0.0503"
                                 z3="1.0081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.1473"
                                 y3="0.0730"
                                 z3="-0.7899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.5962"
                                 y3="1.9044"
                                 z3="-0.2423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.1067"
                                 y3="2.4839"
                                 z3="0.5247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.1378"
                                 y3="2.1478"
                                 z3="-1.2120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.2174"
                                 y3="-1.8503"
                                 z3="-2.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.1968999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16,19-20H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,19,16,17,14,15,12,13,11,21,9,10,7,8,6,23,20,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:40OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1s2s5;s5;s21;s3s4s21;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s5;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.077820 7.640906 8.222882 7.166144 9.137881 7.621851 9.198384 3.072378 2.906037 1.768189 1.769197 0.000000 5.378849 5.671176 0.980883 2.379992 3.604695 7.429046 7.607145 6.961532 7.329238 6.924345 6.730824 8.319116 7.001229 7.795441 6.914746 8.725888 6.979171 8.482074 6.935331 4.853497 3.286053 4.250930 1.946961 8.468014 7.343360 6.902550 8.763193 7.334788 7.870275 7.185459 9.443058 7.295628 9.042583 7.220610 3.898805 3.245589 4.538379 5.222376 4.167832 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3497679 0.1557465 0.1369045</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8751</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-151.5336 -119.4538 -123.9393</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6405 6.3170 1.5387</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.8914 12.1885 7.7029 1.6405 6.3170 1.5387</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">118.1685 -17.3237 -38.1108 4.5324 10.4248 -21.2564 33.9680 -22.3487 -11.2467 -4.2490</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8378.8190 -2411.9448 -1353.8060 -73.7267 -167.6207 80.6416 19.4764 105.0768 8.0667 -1538.1039 -1329.1004 -608.1924 34.6050 10.2252 89.3222</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.629744"
                                 y3="0.212828"
                                 z3="0.86252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.441684"
                                 y3="0.675139"
                                 z3="2.304664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.919865"
                                 y3="-0.719369"
                                 z3="-2.117845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.071342"
                                 y3="-0.593762"
                                 z3="-1.247168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.73889"
                                 y3="0.202862"
                                 z3="0.02411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.722399"
                                 y3="0.191032"
                                 z3="1.490076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.137821"
                                 y3="1.175589"
                                 z3="0.393808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.001673"
                                 y3="-1.165474"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.618308"
                                 y3="0.467185"
                                 z3="-0.747389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.533756"
                                 y3="-0.980832"
                                 z3="-0.473104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="0.373167"
                                 z3="2.011591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.106658"
                                 y3="2.57944"
                                 z3="0.404085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.81385"
                                 y3="-2.455804"
                                 z3="1.358765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.073656"
                                 y3="1.168278"
                                 z3="-1.885345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.882171"
                                 y3="-2.094956"
                                 z3="-1.267506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.560165"
                                 y3="3.284357"
                                 z3="-0.739947">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
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                                 y3="-3.575418"
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                           </atom>
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                                 id="a19"
                                 x3="2.691185"
                                 y3="-3.394195"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.992225"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.19937"
                                 y3="0.328274"
                                 z3="0.062666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.676691"
                                 y3="1.809276"
                                 z3="0.10399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.849997"
                                 y3="-0.375025"
                                 z3="-1.123905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.37854"
                                 y3="0.320967"
                                 z3="2.378322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.142471"
                                 y3="1.375568"
                                 z3="2.45515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.039956"
                                 y3="-0.381882"
                                 z3="2.780627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.737719"
                                 y3="3.131045"
                                 z3="1.27705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.40402"
                                 y3="-2.605726"
                                 z3="2.364734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.44795"
                                 y3="0.632476"
                                 z3="-2.765041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.293994"
                                 y3="-1.962468"
                                 z3="-2.274403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.541318"
                                 y3="4.379901"
                                 z3="-0.748135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.019258"
                                 y3="-4.588931"
                                 z3="0.952124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.38934"
                                 y3="3.142925"
                                 z3="-2.748409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.955768"
                                 y3="-4.270493"
                                 z3="-1.343751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.573945"
                                 y3="-0.16612"
                                 z3="0.979349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.277286"
                                 y3="-0.046766"
                                 z3="-0.852245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.777796"
                                 y3="1.854023"
                                 z3="0.154169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.255773"
                                 y3="2.287286"
                                 z3="1.003438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.331561"
                                 y3="2.355853"
                                 z3="-0.790718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.387246"
                                 y3="-1.151567"
                                 z3="-2.882079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.1968999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16,19-20H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,19,16,17,14,15,12,13,11,21,9,10,7,8,6,23,20,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:40OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1s2s5;s5;s21;s3s4s21;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s5;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.361491 0.000000 4.536128 4.867058 0.000000 5.891719 5.234504 2.324373 0.000000 2.269697 2.347829 2.614036 3.654585 0.000000 2.434518 4.270539 6.758776 8.297637 4.695987 0.000000 2.967493 4.987353 6.826040 8.556503 4.986500 1.530924 0.000000 2.970640 5.028297 6.633088 8.357415 5.000694 1.530987 2.386629 0.000000 3.634054 5.912850 6.784819 8.768432 5.418916 2.425935 1.426547 2.357493 0.000000 3.635443 5.934075 6.665040 8.648509 5.426707 2.426034 2.357637 1.426520 1.476189 0.000000 1.479178 2.761736 5.995861 7.210630 3.624908 1.537275 2.585278 2.585187 3.612763 3.612662 0.000000 3.646768 5.284504 7.318555 8.926115 5.410346 2.651702 1.404234 3.771376 2.459532 3.691532 3.280236 0.000000 3.652261 5.367225 6.926580 8.510836 5.438498 2.651669 3.771354 1.404250 3.691463 2.459583 3.279951 5.133306 0.000000 4.709440 6.943943 7.247524 9.335043 6.193847 3.764887 2.463815 3.742938 1.412026 2.627659 4.855851 2.857963 5.024473 0.000000 4.711309 6.984072 6.991639 9.078513 6.208428 3.764980 3.743058 2.463815 2.627682 1.411999 4.855394 5.024501 2.858115 3.326723 0.000000 4.709322 6.410629 7.740750 9.476285 6.177328 3.904294 2.431188 4.754086 2.817781 4.273609 4.605389 1.418233 6.157193 2.460366 5.414703 0.000000 4.714726 6.503194 7.232108 8.940030 6.210395 3.904165 4.753983 2.431030 4.273455 2.817664 4.604883 6.157080 1.418163 5.414603 2.460411 6.993357 0.000000 5.154796 7.151876 7.707587 9.669764 6.531774 4.332574 2.817017 4.741020 2.433410 3.862132 5.249109 2.461689 6.110494 1.414738 4.719294 1.417174 6.679778 0.000000 5.158589 7.223780 7.263324 9.213051 6.558217 4.332540 4.741027 2.816903 3.862072 2.433304 5.248524 6.110451 2.461720 4.719275 1.414750 6.679837 1.417191 6.093128 0.000000 1.406047 1.261457 3.962037 4.838055 1.372930 3.734523 4.273378 4.298518 4.990414 5.003522 2.433640 4.707904 4.756852 5.962142 5.986220 5.719339 5.773813 6.272122 6.314826 0.000000 3.659962 2.869901 2.435222 2.463756 1.466361 6.092920 6.402155 6.425312 6.867039 6.880101 4.892347 6.704499 6.752021 7.576098 7.601949 7.421181 7.479107 7.825895 7.872909 2.466045 0.000000 4.416083 3.335339 3.450128 3.089542 2.518336 6.744501 6.850045 7.347637 7.466128 7.752953 5.508862 6.833523 7.867178 8.027217 8.617449 7.433719 8.715110 8.003853 9.059581 3.214937 1.556569 0.000000 4.701275 4.319479 1.404150 1.246885 2.471571 7.095752 7.316929 7.170594 7.525069 7.437093 6.065321 7.710944 7.409464 8.108381 7.922450 8.273391 7.888556 8.459724 8.132115 3.738073 1.525088 2.511758 0.000000 3.370330 4.833780 7.808183 9.240206 5.634213 1.111929 2.174079 2.173841 3.138301 3.138376 2.123298 3.012015 3.011450 4.402270 4.402544 4.305609 4.305116 4.861301 4.861221 4.537696 6.973609 7.560683 8.062366 0.000000 2.117723 2.681623 6.465571 7.496458 3.948092 2.197878 2.875855 3.539806 4.148636 4.454833 1.105746 3.084511 4.321456 5.241632 5.780023 4.438171 5.672344 5.347255 6.281967 2.683696 5.066792 5.379626 6.387405 2.473478 0.000000 2.116911 2.739046 6.307861 7.322293 3.957562 2.196444 3.538878 2.870189 4.451484 4.143011 1.105868 4.323036 3.077262 5.777338 5.234519 5.673377 4.430070 6.281142 5.339117 2.711133 5.085619 5.849129 6.257559 2.474838 1.790273 0.000000 3.780570 4.955288 7.639323 9.012619 5.494010 2.947761 2.182660 4.327000 3.459760 4.539190 3.201202 1.096564 5.587966 3.954482 5.924156 2.183620 6.757893 3.453207 6.896456 4.629880 6.676772 6.653405 7.839331 3.085449 2.648478 4.181364 0.000000 3.786435 5.055406 7.210798 8.542532 5.525431 2.947583 4.326818 2.182629 4.539007 3.459755 3.200696 5.587825 1.096544 5.924015 3.954616 6.757868 2.183666 6.896378 3.453285 4.686369 6.730962 7.847181 7.500623 3.084705 4.177366 2.641802 5.848500 0.000000 5.473837 7.771198 7.518713 9.717228 6.800068 4.612854 3.462621 4.278183 2.187818 2.948134 5.733235 3.953870 5.404955 1.095922 3.162531 3.452772 5.515624 2.182563 4.569769 6.713164 8.159042 8.696320 8.518469 5.262591 6.223244 6.587699 5.050370 6.401421 0.000000 5.474297 7.798900 7.321856 9.520404 6.809370 4.612892 4.278258 3.462573 2.948141 2.187750 5.732549 5.404904 3.954001 3.162512 1.095898 5.515635 3.452856 4.569720 2.182658 6.729203 8.176790 9.133161 8.376647 5.263078 6.591150 6.216136 6.401460 5.050483 2.645404 0.000000 5.478535 6.919187 8.344192 9.958125 6.776770 4.819423 3.425560 5.792817 3.913474 5.367789 5.361747 2.181330 7.189931 3.448355 6.504591 1.095737 8.071202 2.178582 7.775544 6.333356 7.906323 7.709337 8.796707 5.126029 5.004150 6.433005 2.511331 7.731907 4.351216 6.566708 0.000000 5.484718 7.031345 7.724726 9.287414 6.816338 4.819291 5.792708 3.425420 5.367636 3.913357 5.361234 7.189821 2.181234 6.504494 3.448375 8.071205 1.095739 7.775487 2.178568 6.397790 7.977555 9.300114 8.321872 5.125449 6.430915 4.996030 7.731939 2.511391 6.566702 4.351292 9.143489 0.000000 6.146326 8.100887 8.290923 10.282075 7.340711 5.427441 3.912831 5.774675 3.429017 4.786900 6.320497 3.449783 7.120170 2.178019 5.466780 2.177488 7.589076 1.095888 6.873887 7.198512 8.568134 8.658849 9.105035 5.938732 6.383004 7.362940 4.351128 7.945610 2.511188 5.128236 2.500070 8.680592 0.000000 6.150097 8.179407 7.777148 9.747634 7.369605 5.427428 5.774769 3.912725 4.786974 3.428993 6.319805 7.120217 3.449734 5.466941 2.178117 7.589258 2.177417 6.874045 1.095899 7.244434 8.621059 9.864784 8.726566 5.938731 7.363715 6.374460 7.945754 4.351118 5.128491 2.511472 8.680774 2.499899 7.557765 0.000000 3.964085 2.647775 3.213490 2.717067 2.101441 6.327112 6.869559 6.652637 7.423692 7.300191 4.999296 7.245653 6.796362 8.274835 8.022620 8.109087 7.560041 8.583259 8.134052 2.647302 1.106816 2.163099 2.131554 7.108546 5.176811 4.957745 7.127203 6.603562 8.888701 8.701623 8.618438 7.939290 9.394672 8.884776 0.000000 2.392113 3.242569 2.179954 3.853573 1.021466 4.641174 4.747628 4.734589 4.923615 4.915522 3.867505 5.262537 5.237311 5.583566 5.566644 5.874515 5.843177 6.019458 5.991938 2.079693 2.161510 3.180632 2.607756 5.678778 4.337871 4.321999 5.545508 5.518083 6.074413 6.060661 6.544094 6.507480 6.773494 6.742870 2.940004 0.000000 5.449561 4.140536 3.903371 2.835765 3.460953 7.797635 7.948251 8.372842 8.557494 8.804077 6.514173 7.921699 8.812421 9.109230 9.623442 8.506874 9.626191 9.077577 10.003453 4.181558 2.197205 1.103156 2.731837 8.592028 6.369693 6.763416 7.705493 8.738103 9.753377 10.137108 8.740817 10.146055 9.701681 10.771657 2.492219 4.108459 0.000000 4.179870 2.753747 4.346863 4.081906 2.757687 6.353710 6.518094 7.148756 7.323329 7.678442 5.032326 6.397273 7.711257 7.957247 8.678219 7.105670 8.702796 7.848450 9.142382 2.957310 2.173928 1.102122 3.459276 7.054844 4.720513 5.360610 6.058773 7.604469 8.734253 9.263025 7.324444 9.309189 8.558985 10.025970 2.474069 3.578515 1.795977 0.000000 4.585760 3.997227 3.374574 3.454767 2.799270 6.821942 6.681992 7.427030 7.202057 7.639824 5.755216 6.551962 8.095579 7.579299 8.489697 6.954177 8.896909 7.454467 9.076588 3.625347 2.203818 1.103796 2.799550 7.694740 5.613695 6.273743 6.458540 8.214075 8.209066 8.888099 7.164848 9.570811 8.004021 9.865062 3.090669 3.161710 1.798956 1.797065 0.000000 5.477445 5.833041 0.994632 2.412521 3.605203 7.631910 7.663131 7.392831 7.500336 7.330251 6.937500 8.178635 7.624919 7.876561 7.506081 8.516611 7.784693 8.374349 7.727678 4.945682 3.301022 4.215089 1.976950 8.695748 7.442496 7.229022 8.553029 7.948734 8.036591 7.747792 9.118982 8.219481 8.884583 8.124900 3.989559 3.129335 4.492883 5.190398 4.083979 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3442756 0.1450467 0.1295685</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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14878 NPrTT= 76779 LenC2= 12691 LenP2D= 39821.</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= 264 RedAO= T EigKep= 3.18D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40.</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">-1050.00497480566</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.94745224580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.057522559861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.27703781223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329585566433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.16625643534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.110781376897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.40983937608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243582940745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45377483006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043935453982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45570504703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001930216963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45615447549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000449428459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45618324248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028766990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45618721825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003975779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45617426164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012956618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45617698196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002720325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45617549016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001491800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45617751030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002020140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45617755736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45617755808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45617755832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.45617755834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1050.45617756</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.046811349716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.150218149967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.203999942355e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230886 IEndB=      230886 NGot=   402653184 MDV=   402508899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508899 LenY=   402438762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.26239871e-01 -1.45148491e-01 -8.55008585e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001276141 -0.005444266 -0.034332514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020038968 0.009556463 0.045329282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031502656 -0.005767315 -0.008567014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038512991 -0.002213389 -0.005500820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019300930 -0.004096072 -0.002084724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000894029 -0.001600692 -0.015959930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000508271 -0.006487572 0.007958927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001287118 0.008187917 0.006461830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002690652 0.000343539 0.006034055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002585238 0.001875404 0.006075502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017191939 0.001819366 0.026556148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002225045 0.001195428 0.006689987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002117248 0.001177509 0.006706281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004226223 0.002740245 -0.012106514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003328271 -0.006762322 -0.010699284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002570847 0.012611643 -0.006281358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106168 -0.014001386 -0.002311132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002324043 0.007915647 -0.005832126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000627788 -0.009591757 -0.003356978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009028996 -0.005684117 -0.035452674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008130573 -0.003171159 0.003269566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011079425 0.012250029 -0.003109582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004572302 0.010381407 0.017965050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000666737 0.001466981 0.010450322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000855586 0.005060839 0.005425858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001651205 -0.002483048 0.007022437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002155403 0.004013458 0.006723148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002746723 -0.001436264 0.007424466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001960363 -0.003890332 -0.006068173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002488054 0.001586759 -0.006873959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000457079 0.006313642 -0.000325897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725961 -0.006124170 0.001504614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001774758 0.003780159 -0.004704164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000931809 -0.005189307 -0.003364485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003906033 -0.000635813 0.005692530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003284838 -0.002902714 -0.003196130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006013320 0.000076739 0.000215794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002732786 0.000233858 0.004885382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002771325 0.001177713 -0.005379186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006232239 -0.006283050 -0.006884536</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045329282</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010215636</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">-1050.47255363808</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47257995106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026312974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47257987475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000076308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258007088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258013811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258014381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258014407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258014412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258014412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1050.47258014</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.045421328510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.082518793470e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.171058726203e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230886 IEndB=      230886 NGot=   402653184 MDV=   402508899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508899 LenY=   402438762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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="264">-18.831830 -18.797335 -18.784188 -18.744236 -14.030798 -10.056324 -10.043236 -9.973676 -9.961738 -9.926656 -9.913142 -9.913065 -9.912632 -9.912468 -9.907854 -9.907766 -9.907658 -9.907564 -9.907405 -9.907319 -9.907307 -9.907236 -9.899877 -1.036248 -1.005956 -0.956600 -0.925037 -0.861874 -0.811541 -0.767986 -0.738696 -0.721452 -0.701296 -0.674412 -0.664590 -0.647842 -0.629573 -0.600110 -0.574811 -0.562552 -0.543954 -0.528353 -0.520509 -0.520263 -0.504787 -0.470529 -0.464143 -0.449406 -0.440780 -0.427324 -0.426930 -0.423046 -0.408670 -0.404734 -0.395123 -0.393052 -0.387199 -0.383241 -0.376313 -0.375700 -0.366115 -0.360652 -0.358402 -0.345862 -0.340342 -0.330158 -0.328900 -0.320385 -0.316115 -0.311162 -0.304034 -0.295040 -0.291216 -0.289691 -0.254882 -0.253377 -0.247762 -0.227982 -0.226516 -0.221968 -0.221372 -0.196273 -0.068560 -0.063524 -0.047145 -0.029681 -0.006293 -0.001121 0.017797 0.050279 0.072077 0.084444 0.090137 0.091470 0.096158 0.098772 0.113450 0.120196 0.121372 0.126206 0.129172 0.131716 0.132247 0.137908 0.141594 0.155540 0.157002 0.160599 0.166665 0.171101 0.174189 0.183090 0.185265 0.199969 0.200917 0.202105 0.212043 0.220507 0.226344 0.228176 0.238034 0.243344 0.255939 0.258699 0.261761 0.265017 0.271376 0.282726 0.286345 0.287190 0.289510 0.293789 0.301951 0.315610 0.317069 0.322434 0.334125 0.336759 0.344128 0.350664 0.354117 0.358235 0.361819 0.367743 0.371227 0.374221 0.377312 0.382237 0.385248 0.392364 0.394544 0.399177 0.406379 0.411895 0.414629 0.417682 0.421851 0.436435 0.439166 0.443533 0.445293 0.460210 0.461065 0.467145 0.481685 0.488536 0.503028 0.505637 0.511225 0.532973 0.546133 0.547582 0.555059 0.564023 0.583609 0.591948 0.601075 0.604224 0.605261 0.616322 0.619745 0.629717 0.646152 0.646649 0.657730 0.690386 0.698782 0.714711 0.724517 0.736030 0.741256 0.757440 0.784599 0.797745 0.809521 0.815321 0.823668 0.837675 0.839724 0.849360 0.876353 0.890161 0.911160 0.921168 0.932987 0.936367 0.958748 0.963222 0.966475 0.973830 0.997346 1.003097 1.009094 1.012305 1.031492 1.047837 1.094331 1.109950 1.119132 1.126384 1.133664 1.147305 1.158954 1.165812 1.191658 1.201213 1.212385 1.227028 1.252112 1.261854 1.272104 1.353172 1.363695 1.453230 1.461167 1.470842 1.508439 1.585718 1.662619 1.674194 1.766535 22.288045 22.362462 22.397057 22.449978 22.510053 22.563580 22.570037 22.578825 22.592811 22.610166 22.619218 22.667775 22.675559 22.711465 22.725649 22.737450 22.792163 22.813830 31.496929 41.429892 41.515440 41.524526 41.547800</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.045421328510D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6734.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T06:33:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.265318 -0.270559 -0.403816 -0.217005 -0.392184 -0.477860 0.349525 0.350471 0.168559 0.169733 -0.278203 -0.464801 -0.460472 -0.414192 -0.414273 -0.247913 -0.247578 -0.244067 -0.244264 0.283477 -0.145179 -0.678269 0.156368 0.259197 0.236441 0.236957 0.249567 0.249108 0.245978 0.245752 0.230700 0.230449 0.230104 0.229641 0.288526 0.349752 0.245922 0.253216 0.214176 0.392328</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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>
                        </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="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="264">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="264">1.13237 0.85933 0.94763 0.89613 0.98579 1.28977 1.14913 0.19268 0.47211 0.36961 1.13251 0.85921 0.97168 0.85683 1.24855 1.07491 1.06120 0.42416 0.40697 0.26186 1.13235 0.85942 0.95223 0.88344 1.18889 1.21797 1.04322 0.42082 0.46559 0.27509 1.13255 0.85913 0.97939 0.85155 1.05687 1.06456 1.25113 0.22025 0.37561 0.42724 1.15907 0.83123 0.81819 0.71144 0.94681 1.19631 0.99467 0.11412 0.47041 0.16859 1.17425 0.81393 0.71823 0.66857 0.87560 0.86913 0.91056 0.10191 0.20680 0.12419 1.17438 0.81372 0.75343 0.43969 0.78787 0.92658 0.87245 0.15932 -0.10475 -0.16038 1.17438 0.81372 0.75345 0.43891 0.78925 0.91091 0.88674 0.15356 -0.08072 -0.17891 1.17435 0.81372 0.75414 0.46098 0.79775 0.90644 0.90544 0.16709 -0.05147 -0.09352 1.17435 0.81372 0.75413 0.46080 0.79677 0.91508 0.89785 0.16963 -0.06396 -0.08358 1.17443 0.81412 0.74676 0.62461 0.80365 0.97814 0.79529 0.01857 0.21522 0.08532 1.17435 0.81401 0.74844 0.57077 0.79055 0.92584 0.90820 0.23452 0.08215 0.20245 1.17435 0.81401 0.74847 0.57063 0.79127 0.91871 0.91465 0.23781 0.05003 0.23110 1.17436 0.81403 0.74936 0.55129 0.78968 0.92046 0.90857 0.23502 0.09222 0.16301 1.17436 0.81403 0.74936 0.55125 0.79020 0.91434 0.91419 0.24025 0.04898 0.20101 1.17442 0.81415 0.75506 0.52564 0.77878 0.93672 0.88566 0.20855 0.15448 0.00896 1.17442 0.81415 0.75509 0.52574 0.77913 0.93212 0.88990 0.21131 0.13147 0.02885 1.17442 0.81414 0.75492 0.52804 0.78073 0.91602 0.90472 0.22694 0.01291 0.12371 1.17442 0.81414 0.75490 0.52809 0.77943 0.92698 0.89508 0.21869 0.08479 0.06008 1.17450 0.81432 0.80003 0.13271 0.81493 0.78932 0.87061 0.07067 0.15533 0.06882 1.17432 0.81416 0.73614 0.57663 0.77432 0.90843 0.92750 0.01635 0.07614 0.11901 1.17425 0.81432 0.72764 0.69450 0.93312 0.83242 0.94274 0.21071 0.11239 0.22814 1.17470 0.81388 0.81112 0.24762 0.84230 0.74641 0.82919 0.07818 0.16759 0.12014 0.50533 0.24779 0.51307 0.25121 0.51348 0.25220 0.51642 0.24351 0.51642 0.24365 0.51627 0.24458 0.51629 0.24458 0.51600 0.25825 0.51598 0.25819 0.51605 0.25812 0.51605 0.25818 0.50544 0.21327 0.47902 0.15073 0.50768 0.25171 0.50699 0.23021 0.50881 0.27284 0.46897 0.13798</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.294556 -0.297892 -0.439021 -0.218287 -0.410840 -0.463174 0.337706 0.338713 0.165083 0.165215 -0.256102 -0.451282 -0.451025 -0.397993 -0.397973 -0.242417 -0.242168 -0.236542 -0.236591 0.308763 -0.122996 -0.670236 0.168874 0.246879 0.235718 0.234314 0.240067 0.239932 0.239154 0.239133 0.225754 0.225830 0.225836 0.225770 0.281295 0.370245 0.240610 0.262803 0.218344 0.393058</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">6.56935578e-01 -5.01048116e-02 -8.33152203e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6698 -0.1274 -2.1177</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6998</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.1685 -120.8971 -122.6858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8231 5.9409 0.6434</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.9180 10.3533 8.5647 -0.8231 5.9409 0.6434</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">109.2389 -14.5441 -36.4384 16.2047 15.5101 -31.0119 24.5787 -21.2347 -3.7631 -1.2835</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8935.0851 -2421.5659 -1366.4893 0.3465 -168.8385 157.4857 35.1232 160.6407 58.4004 -1659.3756 -1373.9553 -634.6041 44.5644 -20.0952 132.5493</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">-1050.4725801</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.625E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.721E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.0650721,7.6974401,6.367632,-0.6119859,4.4168903,0.4783178</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H17N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6569356 -0.0501048 -0.8331522</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.62974446"
                        y3="0.21282777"
                        z3="0.86251981">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000065042 -0.000004774 0.000006464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010435 -0.000005663 -0.000000078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000035701 0.000001100 -0.000007574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000374 -0.000000841 0.000000677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015797 0.000023912 -0.000055245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000077147 0.000014504 0.000037208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024567 0.000013988 -0.000027130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021692 -0.000025382 -0.000020237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007905 -0.000005942 0.000013935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004035 0.000011110 0.000009859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000065922 -0.000000224 -0.000005089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003489 -0.000007614 0.000015828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000011 0.000009987 0.000005998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001262 0.000004087 -0.000003281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001059 -0.000001208 -0.000004080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002082 0.000007004 -0.000002967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002485 -0.000007718 -0.000004251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000596 0.000001537 0.000004132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000511 0.000000897 0.000000755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000067907 -0.000005535 0.000004518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007427 0.000002805 0.000035309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010871 -0.000007246 -0.000012483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000044613 -0.000001285 -0.000000389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017613 -0.000005127 -0.000010449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010208 -0.000000595 0.000010231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008654 -0.000000482 0.000007666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003422 0.000000841 0.000002749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002871 -0.000001434 0.000000643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002245 0.000002481 -0.000001917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003175 0.000000975 -0.000003142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001531 0.000002779 0.000001985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000063 -0.000001522 -0.000001869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000833 0.000003370 0.000000786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002045 0.000000522 -0.000003697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000011484 -0.000011701 -0.000004768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004807 -0.000004651 0.000004829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003078 0.000005494 0.000002852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004396 -0.000005909 0.000006192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001707 0.000000690 -0.000004961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000762 -0.000003228 0.000000992</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.44168444"
                        y3="0.67513925"
                        z3="2.30466412"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.91986498"
                        y3="-0.71936924"
                        z3="-2.11784496"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.07134163"
                        y3="-0.59376239"
                        z3="-1.2471676"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.73889049"
                        y3="0.20286236"
                        z3="0.02411046"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.7223985"
                        y3="0.19103188"
                        z3="1.49007566"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.13782056"
                        y3="1.17558885"
                        z3="0.39380842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.00167322"
                        y3="-1.16547417"
                        z3="0.83752808"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61830812"
                        y3="0.46718485"
                        z3="-0.74738851"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.53375579"
                        y3="-0.98083198"
                        z3="-0.47310377"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.28780375"
                        y3="0.37316736"
                        z3="2.01159115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.10665843"
                        y3="2.57943964"
                        z3="0.40408462"/>
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                        id="a13"
                        x3="1.8138503"
                        y3="-2.455804"
                        z3="1.35876528"/>
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                        id="a14"
                        x3="3.07365594"
                        y3="1.1682778"
                        z3="-1.88534514"/>
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                        id="a15"
                        x3="2.88217135"
                        y3="-2.09495576"
                        z3="-1.26750629"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.56016485"
                        y3="3.28435652"
                        z3="-0.73994703"/>
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                        id="a17"
                        x3="2.1606981"
                        y3="-3.57541794"
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                        id="a18"
                        x3="3.04033901"
                        y3="2.58257484"
                        z3="-1.87366502"/>
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                        y3="-3.39419499"
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                        id="a20"
                        x3="-1.9922247"
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                        z3="1.16084561"/>
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                        id="a21"
                        x3="-4.19937009"
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                        z3="0.06266553"/>
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                        x3="-4.67669105"
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                        z3="0.10399023"/>
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                        x3="-4.84999688"
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                        z3="-1.12390462"/>
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                        z3="2.37832219"/>
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                        x3="0.14247068"
                        y3="1.37556828"
                        z3="2.45514955"/>
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                        id="a26"
                        x3="0.0399558"
                        y3="-0.38188245"
                        z3="2.78062694"/>
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                        id="a27"
                        x3="1.73771904"
                        y3="3.13104547"
                        z3="1.27704956"/>
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                        id="a28"
                        x3="1.40402004"
                        y3="-2.60572593"
                        z3="2.36473359"/>
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                        id="a29"
                        x3="3.44794983"
                        y3="0.63247634"
                        z3="-2.76504127"/>
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                        id="a30"
                        x3="3.29399449"
                        y3="-1.96246773"
                        z3="-2.27440322"/>
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                        id="a31"
                        x3="2.5413177"
                        y3="4.37990107"
                        z3="-0.74813531"/>
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                        id="a32"
                        x3="2.01925761"
                        y3="-4.58893128"
                        z3="0.95212408"/>
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                        id="a33"
                        x3="3.38934019"
                        y3="3.14292482"
                        z3="-2.74840921"/>
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                        id="a34"
                        x3="2.95576751"
                        y3="-4.27049295"
                        z3="-1.34375094"/>
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                        id="a35"
                        x3="-4.57394499"
                        y3="-0.16612014"
                        z3="0.97934893"/>
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                        id="a36"
                        x3="-2.27728637"
                        y3="-0.04676639"
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                        id="a37"
                        x3="-5.77779643"
                        y3="1.85402251"
                        z3="0.15416907"/>
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                        id="a38"
                        x3="-4.25577269"
                        y3="2.28728624"
                        z3="1.00343833"/>
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                        id="a39"
                        x3="-4.33156056"
                        y3="2.35585294"
                        z3="-0.79071807"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.38724583"
                        y3="-1.15156659"
                        z3="-2.88207857"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.1968999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16,19-20H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,19,16,17,14,15,12,13,11,21,9,10,7,8,6,23,20,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:40OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1s2s5;s5;s21;s3s4s21;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s5;s22;s22;s22;s3;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H17NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.62974"
                        y3="0.21283"
                        z3="0.86252"/>
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                        id="a2"
                        x3="-2.44168"
                        y3="0.67514"
                        z3="2.30466"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.91987"
                        y3="-0.71937"
                        z3="-2.11784"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.07134"
                        y3="-0.59376"
                        z3="-1.24717"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.73889"
                        y3="0.20286"
                        z3="0.02411"/>
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                        id="a6"
                        x3="1.7224"
                        y3="0.19103"
                        z3="1.49008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.13782"
                        y3="1.17559"
                        z3="0.39381"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.00167"
                        y3="-1.16547"
                        z3="0.83753"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61831"
                        y3="0.46719"
                        z3="-0.74739"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.53376"
                        y3="-0.98083"
                        z3="-0.4731"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2878"
                        y3="0.37317"
                        z3="2.01159"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.10666"
                        y3="2.57944"
                        z3="0.40409"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.81385"
                        y3="-2.4558"
                        z3="1.35877"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.07366"
                        y3="1.16828"
                        z3="-1.88535"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.88217"
                        y3="-2.09496"
                        z3="-1.26751"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.56017"
                        y3="3.28436"
                        z3="-0.73995"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.1607"
                        y3="-3.57542"
                        z3="0.56042"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.04034"
                        y3="2.58258"
                        z3="-1.87367"/>
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                        id="a19"
                        x3="2.69119"
                        y3="-3.3942"
                        z3="-0.74118"/>
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                        id="a20"
                        x3="-1.99223"
                        y3="0.39064"
                        z3="1.16085"/>
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                        id="a21"
                        x3="-4.19937"
                        y3="0.32827"
                        z3="0.06267"/>
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                        id="a22"
                        x3="-4.67669"
                        y3="1.80928"
                        z3="0.10399"/>
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                        id="a23"
                        x3="-4.8500"
                        y3="-0.37503"
                        z3="-1.12391"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.37854"
                        y3="0.32097"
                        z3="2.37832"/>
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                        id="a25"
                        x3="0.14247"
                        y3="1.37557"
                        z3="2.45515"/>
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                        id="a26"
                        x3="0.03996"
                        y3="-0.38188"
                        z3="2.78063"/>
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                        id="a27"
                        x3="1.73772"
                        y3="3.13104"
                        z3="1.27705"/>
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                        id="a28"
                        x3="1.40402"
                        y3="-2.60573"
                        z3="2.36473"/>
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                        id="a29"
                        x3="3.44795"
                        y3="0.63248"
                        z3="-2.76504"/>
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                        id="a30"
                        x3="3.29399"
                        y3="-1.96247"
                        z3="-2.2744"/>
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                        id="a31"
                        x3="2.54132"
                        y3="4.3799"
                        z3="-0.74814"/>
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                        id="a32"
                        x3="2.01926"
                        y3="-4.58893"
                        z3="0.95212"/>
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                        id="a33"
                        x3="3.38934"
                        y3="3.14292"
                        z3="-2.74841"/>
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                        id="a34"
                        x3="2.95577"
                        y3="-4.27049"
                        z3="-1.34375"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.57395"
                        y3="-0.16612"
                        z3="0.97935"/>
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                        id="a36"
                        x3="-2.27729"
                        y3="-0.04677"
                        z3="-0.85225"/>
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                        id="a37"
                        x3="-5.7778"
                        y3="1.85402"
                        z3="0.15417"/>
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                        id="a38"
                        x3="-4.25577"
                        y3="2.28729"
                        z3="1.00344"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.33156"
                        y3="2.35585"
                        z3="-0.79072"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.38725"
                        y3="-1.15157"
                        z3="-2.88208"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.1968999999998</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/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16,19-20H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,19,16,17,14,15,12,13,11,21,9,10,7,8,6,23,20,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:40OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1s2s5;s5;s21;s3s4s21;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s5;s22;s22;s22;s3;/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-31896.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=000100108-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=3GB</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">000100108</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000169 0.000043 0.081927 0.027362</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">-5.414813e-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">1815.5661250843</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">620</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.629744"
                                 y3="0.212828"
                                 z3="0.86252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.441684"
                                 y3="0.675139"
                                 z3="2.304664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.919865"
                                 y3="-0.719369"
                                 z3="-2.117845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.071342"
                                 y3="-0.593762"
                                 z3="-1.247168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.73889"
                                 y3="0.202862"
                                 z3="0.02411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.722399"
                                 y3="0.191032"
                                 z3="1.490076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.137821"
                                 y3="1.175589"
                                 z3="0.393808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.001673"
                                 y3="-1.165474"
                                 z3="0.837528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.618308"
                                 y3="0.467185"
                                 z3="-0.747389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.533756"
                                 y3="-0.980832"
                                 z3="-0.473104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.287804"
                                 y3="0.373167"
                                 z3="2.011591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.106658"
                                 y3="2.57944"
                                 z3="0.404085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.81385"
                                 y3="-2.455804"
                                 z3="1.358765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.073656"
                                 y3="1.168278"
                                 z3="-1.885345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.882171"
                                 y3="-2.094956"
                                 z3="-1.267506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.560165"
                                 y3="3.284357"
                                 z3="-0.739947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.160698"
                                 y3="-3.575418"
                                 z3="0.560424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.040339"
                                 y3="2.582575"
                                 z3="-1.873665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.691185"
                                 y3="-3.394195"
                                 z3="-0.74118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.992225"
                                 y3="0.390643"
                                 z3="1.160846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.19937"
                                 y3="0.328274"
                                 z3="0.062666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.676691"
                                 y3="1.809276"
                                 z3="0.10399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.849997"
                                 y3="-0.375025"
                                 z3="-1.123905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.37854"
                                 y3="0.320967"
                                 z3="2.378322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.142471"
                                 y3="1.375568"
                                 z3="2.45515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.039956"
                                 y3="-0.381882"
                                 z3="2.780627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.737719"
                                 y3="3.131045"
                                 z3="1.27705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.40402"
                                 y3="-2.605726"
                                 z3="2.364734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.44795"
                                 y3="0.632476"
                                 z3="-2.765041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.293994"
                                 y3="-1.962468"
                                 z3="-2.274403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.541318"
                                 y3="4.379901"
                                 z3="-0.748135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.019258"
                                 y3="-4.588931"
                                 z3="0.952124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.38934"
                                 y3="3.142925"
                                 z3="-2.748409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.955768"
                                 y3="-4.270493"
                                 z3="-1.343751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.573945"
                                 y3="-0.16612"
                                 z3="0.979349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.277286"
                                 y3="-0.046766"
                                 z3="-0.852245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.777796"
                                 y3="1.854023"
                                 z3="0.154169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.255773"
                                 y3="2.287286"
                                 z3="1.003438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.331561"
                                 y3="2.355853"
                                 z3="-0.790718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.387246"
                                 y3="-1.151567"
                                 z3="-2.882079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.1968999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16,19-20H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,19,16,17,14,15,12,13,11,21,9,10,7,8,6,23,20,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:40OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1s2s5;s5;s21;s3s4s21;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s5;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.361490 0.000000 4.536129 4.867058 0.000000 5.891720 5.234505 2.324373 0.000000 2.269698 2.347830 2.614036 3.654585 0.000000 2.434518 4.270539 6.758777 8.297639 4.695987 0.000000 2.967493 4.987353 6.826040 8.556504 4.986500 1.530925 0.000000 2.970639 5.028296 6.633088 8.357415 5.000693 1.530987 2.386629 0.000000 3.634054 5.912850 6.784819 8.768432 5.418916 2.425935 1.426546 2.357494 0.000000 3.635443 5.934074 6.665040 8.648509 5.426707 2.426034 2.357637 1.426521 1.476189 0.000000 1.479178 2.761736 5.995861 7.210631 3.624908 1.537275 2.585279 2.585186 3.612763 3.612661 0.000000 3.646767 5.284504 7.318555 8.926115 5.410346 2.651702 1.404234 3.771376 2.459532 3.691532 3.280236 0.000000 3.652261 5.367224 6.926580 8.510837 5.438497 2.651669 3.771354 1.404250 3.691463 2.459584 3.279950 5.133306 0.000000 4.709439 6.943942 7.247524 9.335044 6.193847 3.764887 2.463814 3.742938 1.412026 2.627659 4.855850 2.857963 5.024473 0.000000 4.711308 6.984072 6.991639 9.078513 6.208427 3.764980 3.743058 2.463814 2.627682 1.411999 4.855394 5.024501 2.858115 3.326723 0.000000 4.709322 6.410629 7.740750 9.476286 6.177328 3.904294 2.431188 4.754086 2.817782 4.273610 4.605390 1.418233 6.157193 2.460366 5.414704 0.000000 4.714725 6.503194 7.232108 8.940030 6.210394 3.904165 4.753983 2.431030 4.273455 2.817664 4.604882 6.157080 1.418163 5.414603 2.460410 6.993358 0.000000 5.154796 7.151875 7.707587 9.669765 6.531774 4.332574 2.817017 4.741019 2.433410 3.862132 5.249109 2.461689 6.110494 1.414738 4.719295 1.417174 6.679778 0.000000 5.158589 7.223779 7.263324 9.213052 6.558216 4.332540 4.741027 2.816903 3.862073 2.433304 5.248524 6.110452 2.461720 4.719275 1.414750 6.679837 1.417191 6.093128 0.000000 1.406048 1.261456 3.962037 4.838055 1.372931 3.734524 4.273379 4.298518 4.990414 5.003523 2.433640 4.707904 4.756852 5.962143 5.986220 5.719340 5.773813 6.272123 6.314826 0.000000 3.659962 2.869901 2.435222 2.463756 1.466362 6.092921 6.402155 6.425312 6.867039 6.880101 4.892347 6.704499 6.752020 7.576098 7.601949 7.421181 7.479107 7.825895 7.872909 2.466045 0.000000 4.416084 3.335339 3.450128 3.089542 2.518337 6.744502 6.850046 7.347636 7.466128 7.752953 5.508862 6.833523 7.867178 8.027217 8.617449 7.433719 8.715110 8.003853 9.059582 3.214937 1.556570 0.000000 4.701275 4.319479 1.404149 1.246885 2.471571 7.095753 7.316929 7.170593 7.525069 7.437093 6.065322 7.710945 7.409463 8.108382 7.922449 8.273391 7.888557 8.459725 8.132115 3.738074 1.525089 2.511759 0.000000 3.370330 4.833779 7.808183 9.240206 5.634213 1.111929 2.174079 2.173840 3.138302 3.138376 2.123298 3.012015 3.011450 4.402270 4.402544 4.305609 4.305116 4.861300 4.861221 4.537696 6.973609 7.560683 8.062366 0.000000 2.117723 2.681623 6.465572 7.496459 3.948093 2.197878 2.875855 3.539806 4.148636 4.454833 1.105746 3.084511 4.321456 5.241633 5.780023 4.438171 5.672344 5.347256 6.281967 2.683697 5.066793 5.379626 6.387405 2.473477 0.000000 2.116911 2.739046 6.307861 7.322294 3.957562 2.196444 3.538878 2.870189 4.451484 4.143012 1.105868 4.323036 3.077262 5.777337 5.234519 5.673377 4.430070 6.281141 5.339117 2.711134 5.085619 5.849130 6.257560 2.474838 1.790272 0.000000 3.780570 4.955288 7.639323 9.012619 5.494010 2.947760 2.182660 4.327000 3.459760 4.539190 3.201202 1.096564 5.587965 3.954482 5.924156 2.183621 6.757892 3.453208 6.896456 4.629880 6.676772 6.653405 7.839331 3.085448 2.648478 4.181363 0.000000 3.786435 5.055405 7.210798 8.542533 5.525431 2.947583 4.326818 2.182630 4.539007 3.459756 3.200695 5.587825 1.096545 5.924016 3.954616 6.757869 2.183666 6.896378 3.453285 4.686369 6.730962 7.847181 7.500624 3.084705 4.177366 2.641802 5.848500 0.000000 5.473837 7.771198 7.518713 9.717228 6.800068 4.612854 3.462620 4.278182 2.187818 2.948133 5.733234 3.953871 5.404954 1.095922 3.162531 3.452773 5.515624 2.182564 4.569769 6.713164 8.159042 8.696320 8.518469 5.262590 6.223244 6.587699 5.050370 6.401421 0.000000 5.474296 7.798899 7.321855 9.520404 6.809369 4.612892 4.278258 3.462572 2.948141 2.187750 5.732549 5.404905 3.954000 3.162513 1.095898 5.515635 3.452856 4.569721 2.182657 6.729203 8.176790 9.133161 8.376647 5.263077 6.591150 6.216136 6.401460 5.050483 2.645404 0.000000 5.478535 6.919187 8.344192 9.958126 6.776770 4.819423 3.425560 5.792817 3.913473 5.367789 5.361747 2.181330 7.189930 3.448355 6.504591 1.095737 8.071202 2.178582 7.775544 6.333356 7.906324 7.709337 8.796707 5.126029 5.004150 6.433005 2.511332 7.731907 4.351217 6.566708 0.000000 5.484718 7.031344 7.724727 9.287415 6.816338 4.819291 5.792708 3.425420 5.367636 3.913357 5.361233 7.189821 2.181234 6.504494 3.448375 8.071205 1.095738 7.775486 2.178568 6.397790 7.977554 9.300114 8.321873 5.125449 6.430915 4.996031 7.731938 2.511391 6.566701 4.351291 9.143488 0.000000 6.146325 8.100886 8.290923 10.282075 7.340711 5.427441 3.912830 5.774675 3.429017 4.786900 6.320497 3.449784 7.120169 2.178019 5.466781 2.177488 7.589076 1.095888 6.873887 7.198512 8.568134 8.658848 9.105035 5.938732 6.383004 7.362939 4.351128 7.945610 2.511188 5.128237 2.500069 8.680591 0.000000 6.150097 8.179407 7.777148 9.747635 7.369605 5.427428 5.774769 3.912725 4.786974 3.428993 6.319805 7.120218 3.449734 5.466942 2.178116 7.589258 2.177418 6.874046 1.095899 7.244434 8.621059 9.864785 8.726567 5.938731 7.363715 6.374461 7.945754 4.351118 5.128490 2.511472 8.680774 2.499899 7.557765 0.000000 3.964085 2.647775 3.213490 2.717067 2.101441 6.327112 6.869559 6.652637 7.423692 7.300191 4.999296 7.245653 6.796362 8.274835 8.022620 8.109087 7.560041 8.583259 8.134052 2.647301 1.106815 2.163100 2.131554 7.108546 5.176811 4.957745 7.127203 6.603562 8.888701 8.701622 8.618438 7.939290 9.394672 8.884776 0.000000 2.392113 3.242568 2.179955 3.853574 1.021465 4.641174 4.747628 4.734589 4.923615 4.915522 3.867504 5.262536 5.237311 5.583566 5.566644 5.874515 5.843177 6.019457 5.991938 2.079693 2.161510 3.180632 2.607757 5.678777 4.337870 4.321999 5.545507 5.518083 6.074412 6.060661 6.544094 6.507480 6.773494 6.742870 2.940004 0.000000 5.449562 4.140536 3.903371 2.835766 3.460953 7.797635 7.948251 8.372842 8.557493 8.804077 6.514173 7.921698 8.812420 9.109230 9.623441 8.506873 9.626191 9.077577 10.003453 4.181558 2.197205 1.103156 2.731838 8.592027 6.369693 6.763416 7.705492 8.738103 9.753377 10.137107 8.740816 10.146055 9.701681 10.771657 2.492219 4.108459 0.000000 4.179871 2.753748 4.346863 4.081906 2.757688 6.353711 6.518095 7.148756 7.323329 7.678442 5.032327 6.397273 7.711257 7.957247 8.678218 7.105670 8.702796 7.848450 9.142382 2.957310 2.173928 1.102122 3.459276 7.054844 4.720514 5.360611 6.058774 7.604469 8.734253 9.263025 7.324445 9.309189 8.558985 10.025971 2.474068 3.578515 1.795976 0.000000 4.585761 3.997227 3.374574 3.454767 2.799271 6.821943 6.681993 7.427030 7.202057 7.639825 5.755216 6.551962 8.095579 7.579300 8.489697 6.954177 8.896909 7.454468 9.076589 3.625348 2.203818 1.103795 2.799551 7.694740 5.613696 6.273744 6.458541 8.214075 8.209066 8.888099 7.164848 9.570811 8.004021 9.865063 3.090669 3.161710 1.798955 1.797065 0.000000 5.477446 5.833041 0.994632 2.412521 3.605203 7.631912 7.663132 7.392831 7.500336 7.330251 6.937500 8.178635 7.624919 7.876561 7.506081 8.516611 7.784693 8.374350 7.727678 4.945683 3.301023 4.215089 1.976950 8.695748 7.442497 7.229023 8.553030 7.948735 8.036592 7.747792 9.118983 8.219482 8.884583 8.124900 3.989560 3.129336 4.492884 5.190399 4.083979 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H17NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.447929"
                                 y3="-0.115587"
                                 z3="0.898871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.273552"
                                 y3="-0.396371"
                                 z3="2.370231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.698767"
                                 y3="0.857553"
                                 z3="-2.111364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.84761"
                                 y3="0.903617"
                                 z3="-1.226458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.558789"
                                 y3="-0.023342"
                                 z3="0.069842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.905858"
                                 y3="-0.201206"
                                 z3="1.514692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.25475"
                                 y3="-1.262813"
                                 z3="0.468271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.259794"
                                 y3="1.101651"
                                 z3="0.792741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.767901"
                                 y3="-0.642716"
                                 z3="-0.709519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.77068"
                                 y3="0.819787"
                                 z3="-0.508992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.466806"
                                 y3="-0.271561"
                                 z3="2.050782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.141098"
                                 y3="-2.660043"
                                 z3="0.550167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.151974"
                                 y3="2.425548"
                                 z3="1.248359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.173031"
                                 y3="-1.42619"
                                 z3="-1.812178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.178354"
                                 y3="1.869731"
                                 z3="-1.360554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.544122"
                                 y3="-3.447528"
                                 z3="-0.558357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.558378"
                                 y3="3.48086"
                                 z3="0.39259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.056625"
                                 y3="-2.833635"
                                 z3="-1.728339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.067937"
                                 y3="3.202955"
                                 z3="-0.900294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.81634"
                                 y3="-0.197193"
                                 z3="1.211544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.023804"
                                 y3="-0.060052"
                                 z3="0.120823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.587146"
                                 y3="-1.506243"
                                 z3="0.239515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.640403"
                                 y3="0.619552"
                                 z3="-1.097306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.559565"
                                 y3="-0.324607"
                                 z3="2.40566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.265916"
                                 y3="-1.239884"
                                 z3="2.545423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.269341"
                                 y3="0.534766"
                                 z3="2.78139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.746603"
                                 y3="-3.143986"
                                 z3="1.451624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.758898"
                                 y3="2.650153"
                                 z3="2.247086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.571893"
                                 y3="-0.958659"
                                 z3="-2.719575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.574438"
                                 y3="1.662344"
                                 z3="-2.361105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.460777"
                                 y3="-4.539048"
                                 z3="-0.510656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.47964"
                                 y3="4.519482"
                                 z3="0.732746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.365765"
                                 y3="-3.457185"
                                 z3="-2.574855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.379306"
                                 y3="4.030459"
                                 z3="-1.547814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.362054"
                                 y3="0.501376"
                                 z3="1.012689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.089588"
                                 y3="0.153888"
                                 z3="-0.820007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.688588"
                                 y3="-1.483198"
                                 z3="0.296498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.188652"
                                 y3="-1.962185"
                                 z3="1.16038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.281203"
                                 y3="-2.116843"
                                 z3="-0.627624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.145369"
                                 y3="1.277411"
                                 z3="-2.894664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a36" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.1968999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16,19-20H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,19,16,17,14,15,12,13,11,21,9,10,7,8,6,23,20,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:40OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1s2s5;s5;s21;s3s4s21;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s5;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3442756 0.1450467 0.1295685</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= 14878 NPrTT= 76779 LenC2= 12691 LenP2D= 39821.</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= 264 RedAO= T EigKep= 3.18D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40.</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">-1050.04172217011</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.91907822803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.122643942080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.27845923877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.359381010746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.12631135937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152147879406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.43501051665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308699157285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.46953797668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034527460024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47187135865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002333381970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47251143026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000640071618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47256792599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056495722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47257257605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004650059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258225397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009677929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258441625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002162274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258285694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001559311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258573994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002883003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258579200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258579400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258579416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.47258579423</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">-1050.47258579425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1050.47258579</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.045421261069e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.082518544683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.171058572735e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231322 IEndB=      231322 NGot=   402653184 MDV=   402508463</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402508463 LenY=   402438326</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 402652516 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 740000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.74D+02 1.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.08D+02 4.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.28D-01 8.45D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.49D-04 1.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 5.99D-08 1.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 6.95D-12 2.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.30D-15 4.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 588 with 123 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 211.44 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">179.698 -4.333 255.234 26.311 2.179 199.394</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">274.871 -7.024 482.099 81.670 1.380 421.399</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">PT5455.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T06:56:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-18.83183 -18.79733 -18.78419 -18.74424 -14.03081 -10.05632 -10.04324 -9.97368 -9.96174 -9.92665 -9.91314 -9.91306 -9.91263 -9.91247 -9.90786 -9.90777 -9.90766 -9.90757 -9.90741 -9.90732 -9.90731 -9.90724 -9.89988 -1.03625 -1.00596 -0.95660 -0.92504 -0.86188 -0.81154 -0.76799 -0.73870 -0.72145 -0.70129 -0.67441 -0.66459 -0.64784 -0.62957 -0.60011 -0.57481 -0.56255 -0.54396 -0.52835 -0.52051 -0.52026 -0.50479 -0.47053 -0.46415 -0.44941 -0.44078 -0.42732 -0.42693 -0.42305 -0.40867 -0.40473 -0.39512 -0.39305 -0.38720 -0.38324 -0.37631 -0.37570 -0.36612 -0.36065 -0.35840 -0.34586 -0.34034 -0.33016 -0.32890 -0.32039 -0.31612 -0.31116 -0.30403 -0.29504 -0.29122 -0.28969 -0.25488 -0.25338 -0.24776 -0.22798 -0.22652 -0.22197 -0.22138 -0.19627</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.06856 -0.06353 -0.04714 -0.02968 -0.00630 -0.00112 0.01779 0.05028 0.07208 0.08445 0.09012 0.09147 0.09615 0.09877 0.11345 0.12020 0.12137 0.12621 0.12917 0.13172 0.13224 0.13791 0.14159 0.15554 0.15700 0.16060 0.16666 0.17110 0.17419 0.18310 0.18527 0.19997 0.20092 0.20211 0.21204 0.22052 0.22634 0.22819 0.23804 0.24335 0.25594 0.25870 0.26177 0.26502 0.27137 0.28272 0.28631 0.28719 0.28951 0.29375 0.30194 0.31563 0.31706 0.32244 0.33415 0.33675 0.34412 0.35066 0.35412 0.35824 0.36181 0.36774 0.37122 0.37422 0.37727 0.38226 0.38526 0.39236 0.39453 0.39917 0.40637 0.41187 0.41463 0.41768 0.42184 0.43642 0.43917 0.44355 0.44530 0.46020 0.46107 0.46715 0.48169 0.48853 0.50302 0.50563 0.51122 0.53297 0.54612 0.54757 0.55505 0.56403 0.58361 0.59195 0.60106 0.60423 0.60527 0.61634 0.61974 0.62973 0.64616 0.64665 0.65773 0.69039 0.69878 0.71472 0.72452 0.73603 0.74127 0.75746 0.78460 0.79775 0.80953 0.81531 0.82367 0.83767 0.83973 0.84936 0.87636 0.89016 0.91116 0.92117 0.93299 0.93637 0.95873 0.96322 0.96648 0.97384 0.99731 1.00310 1.00910 1.01230 1.03148 1.04785 1.09432 1.10995 1.11913 1.12637 1.13366 1.14730 1.15895 1.16583 1.19163 1.20121 1.21239 1.22702 1.25212 1.26186 1.27210 1.35316 1.36369 1.45322 1.46116 1.47084 1.50844 1.58572 1.66262 1.67418 1.76656 22.28805 22.36246 22.39705 22.44998 22.51005 22.56358 22.57003 22.57882 22.59281 22.61016 22.61922 22.66778 22.67556 22.71147 22.72565 22.73745 22.79216 22.81383 31.49691 41.42989 41.51544 41.52453 41.54780</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.294611 -0.297896 -0.439010 -0.218296 -0.410839 -0.463274 0.337710 0.338917 0.165120 0.165194 -0.256000 -0.451260 -0.451128 -0.398013 -0.397987 -0.242421 -0.242165 -0.236563 -0.236592 0.308744 -0.122994 -0.670227 0.168888 0.246860 0.235655 0.234316 0.240063 0.239953 0.239147 0.239131 0.225760 0.225832 0.225839 0.225777 0.281291 0.370277 0.240609 0.262798 0.218348 0.393050</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O 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="23">-0.294611 -0.297896 -0.045961 -0.218296 -0.040562 -0.216413 0.337710 0.338917 0.165120 0.165194 0.213971 -0.211197 -0.211176 -0.158866 -0.158856 -0.016661 -0.016333 -0.010724 -0.010815 0.308744 0.158298 0.051527 0.168888</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">-6.52598392e-01 -3.11356657e-02 -8.37318640e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79698384e+02 -4.33266227e+00 2.55233731e+02 2.63106209e+01 2.17900004e+00 1.99393757e+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">-5.1778 -0.0010 -0.0009 -0.0008 2.5510 3.9830 7.9840 17.9200 26.9207</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">7.4249 17.8199 26.9205 39.9807 65.5014 66.2468 77.2237 95.9657 129.0624 152.4702 174.4799 191.8585 215.7950 231.1553 231.9820 244.2488 295.5100 296.5946 356.9058 391.2766 409.0992 414.6447 445.6182 450.3080 508.9079 531.7398 554.0567 560.0135 565.3261 573.0883 599.6556 610.0744 618.2383 650.8223 699.2115 704.1244 710.7159 722.9212 745.8181 749.9429 769.8973 785.4222 786.2852 794.5091 831.9698 875.4877 877.3006 906.7195 921.6679 946.4857 951.6957 984.4391 986.2054 990.4184 996.4811 1002.8379 1012.6944 1022.1864 1034.9426 1046.9894 1079.1976 1104.6948 1107.7843 1111.2044 1164.3548 1167.4125 1170.7253 1171.1575 1183.3224 1187.8276 1204.4903 1237.3935 1242.5084 1269.5897 1275.1855 1298.7858 1303.6800 1304.9927 1329.0531 1361.3255 1379.6585 1380.3553 1403.4009 1439.5455 1445.3024 1462.7625 1469.9414 1473.6579 1478.9812 1484.2667 1489.6957 1593.0863 1593.9169 1620.1139 1622.6139 1653.1918 1677.1779 2957.9077 2999.7607 3001.8705 3017.3461 3061.1082 3107.3468 3115.3955 3118.3137 3119.1290 3125.8132 3127.5390 3140.4848 3141.7807 3160.2962 3161.1156 3529.5941 3565.7062</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">5.0520 5.7509 5.9586 7.7633 7.4170 5.4844 4.8140 5.1753 4.6472 5.1668 5.2591 5.7372 3.9266 2.2826 1.7995 1.8626 3.7723 4.3458 7.4415 3.6683 6.4126 3.0747 2.9484 4.5736 4.8547 3.6235 4.7088 3.8691 3.7935 3.5200 1.2884 1.2025 6.8326 5.1869 3.8463 10.0417 5.2378 5.2189 1.6181 1.4542 3.7375 3.3292 2.9582 2.4368 3.0228 1.4906 1.4720 2.3986 3.0513 1.4348 1.6902 1.3333 1.3377 3.8713 6.6700 2.0979 1.9752 2.2123 1.7793 4.2938 2.3063 1.8173 1.8377 1.6560 1.2315 2.3649 1.1557 1.2485 1.5108 1.7872 1.9256 1.3793 1.8325 1.8489 1.7506 2.0112 1.5642 1.9634 1.4267 1.3338 8.4270 1.2009 3.8603 2.2425 2.7378 1.1877 2.6732 1.1268 1.0472 3.7111 1.6266 6.4647 7.2023 7.3904 7.1073 10.3031 9.0677 1.0800 1.0347 1.0579 1.0828 1.1076 1.1016 1.1016 1.0865 1.0864 1.0887 1.0887 1.0941 1.0942 1.1002 1.1002 1.0644 1.0779</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0002 0.0011 0.0025 0.0073 0.0187 0.0142 0.0169 0.0281 0.0456 0.0708 0.0943 0.1244 0.1077 0.0719 0.0571 0.0655 0.1941 0.2252 0.5585 0.3309 0.6323 0.3115 0.3450 0.5464 0.7408 0.6036 0.8517 0.7149 0.7143 0.6811 0.2730 0.2637 1.5387 1.2944 1.1079 2.9333 1.5588 1.6070 0.5303 0.4819 1.3053 1.2100 1.0776 0.9063 1.2328 0.6732 0.6675 1.1618 1.5272 0.7573 0.9020 0.7613 0.7665 2.2374 3.9022 1.2431 1.1935 1.3619 1.1228 2.7731 1.5826 1.3067 1.3287 1.2047 0.9837 1.8989 0.9333 1.0090 1.2464 1.4857 1.6460 1.2443 1.6669 1.7559 1.6772 1.9988 1.5663 1.9700 1.4848 1.4564 9.4507 1.3481 4.4795 2.7380 3.3695 1.4973 3.4032 1.4417 1.3497 4.8170 2.1268 9.6666 10.7808 11.4290 11.0252 16.5907 15.0282 5.5675 5.4856 5.6165 5.8085 6.1151 6.2669 6.2994 6.2249 6.2277 6.2673 6.2745 6.3579 6.3636 6.4741 6.4772 7.8128 8.0745</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">1.1554 0.4654 0.0568 3.5651 2.1993 0.5620 1.8729 1.4356 0.1501 0.7470 7.6997 5.7806 1.3825 2.5990 1.5418 3.7533 0.3543 3.1503 3.7617 2.1830 0.1270 4.8694 0.1789 2.5581 0.1395 41.1072 28.9879 0.1059 11.8334 0.0118 150.8070 23.5559 8.6377 2.3261 70.7108 9.2133 15.1235 0.4807 0.0911 170.1564 5.6737 3.1923 1.0000 0.0074 2.0567 1.4678 0.0230 2.5153 11.7278 0.0417 4.6135 0.0289 2.4894 180.9314 3.8073 5.2226 112.9148 9.6699 5.1388 134.6460 17.8380 20.6500 131.8711 0.1064 0.7307 25.2776 4.0308 5.7463 2.0221 20.9085 193.1827 0.4278 2.2746 36.2379 29.6956 53.1683 0.5854 0.7061 12.0032 12.0239 10.0619 28.3437 0.9600 25.6766 11.2549 175.8357 9.9775 105.8241 14.2517 22.3621 247.8151 0.5851 0.2043 3.2133 0.3957 242.5286 228.2102 6.1184 14.5396 35.9492 9.8494 18.9863 20.0759 9.5895 3.4103 9.1291 4.4784 2.9501 7.4025 46.5315 63.1821 10.7260 30.7978 64.5423</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 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</array>
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                        x3="2.541318"
                        y3="4.379901"
                        z3="-0.748135"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.019258"
                        y3="-4.588931"
                        z3="0.952124"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.38934"
                        y3="3.142925"
                        z3="-2.748409"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.955768"
                        y3="-4.270493"
                        z3="-1.343751"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.573945"
                        y3="-0.16612"
                        z3="0.979349"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.277286"
                        y3="-0.046766"
                        z3="-0.852245"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.777796"
                        y3="1.854023"
                        z3="0.154169"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.255773"
                        y3="2.287286"
                        z3="1.003438"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.331561"
                        y3="2.355853"
                        z3="-0.790718"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.387246"
                        y3="-1.151567"
                        z3="-2.882079"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.1968999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16,19-20H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,18,19,16,17,14,15,12,13,11,21,9,10,7,8,6,23,20,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,21.1,22.1/rA:40OO1OO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s1s6;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1s2s5;s5;s21;s3s4s21;s6;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s5;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
