<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258583</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.64996"
                        y3="0.72571"
                        z3="0.34835"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.22369"
                        y3="-0.6470"
                        z3="-0.28388"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.69474"
                        y3="-2.26953"
                        z3="-0.33887"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.46533"
                        y3="-3.08762"
                        z3="0.6208"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.08472"
                        y3="-1.5219"
                        z3="0.15179"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.71826"
                        y3="0.9253"
                        z3="0.16686"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.21031"
                        y3="2.23734"
                        z3="0.15782"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57787"
                        y3="-0.21035"
                        z3="0.08137"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.96812"
                        y3="0.03185"
                        z3="-0.09258"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.39685"
                        y3="0.66232"
                        z3="-0.92162"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.59892"
                        y3="2.44021"
                        z3="0.0158"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.45156"
                        y3="1.35804"
                        z3="-0.1189"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.77172"
                        y3="0.22553"
                        z3="-0.50484"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.28978"
                        y3="3.39894"
                        z3="0.29288"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.65171"
                        y3="1.14824"
                        z3="0.07945"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.17676"
                        y3="-1.10432"
                        z3="-0.69312"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.91398"
                        y3="-1.07588"
                        z3="-0.2423"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.93351"
                        y3="0.74389"
                        z3="0.46293"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.46011"
                        y3="-1.50246"
                        z3="-0.30956"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.33963"
                        y3="-0.5799"
                        z3="0.26689"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.18213"
                        y3="-1.91245"
                        z3="0.69197"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.37976"
                        y3="1.67007"
                        z3="-1.37106"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.89465"
                        y3="-0.05078"
                        z3="-1.59776"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.99468"
                        y3="3.45446"
                        z3="0.00906"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.52939"
                        y3="1.5177"
                        z3="-0.24552"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.71904"
                        y3="3.08818"
                        z3="0.6150"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.18449"
                        y3="3.94171"
                        z3="-0.65771"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.65414"
                        y3="4.12079"
                        z3="1.03922"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.72416"
                        y3="-2.29685"
                        z3="-0.13656"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.33288"
                        y3="2.17622"
                        z3="0.24295"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.49528"
                        y3="-1.83359"
                        z3="-1.13225"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.61546"
                        y3="1.46081"
                        z3="0.91754"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.77194"
                        y3="-2.53647"
                        z3="-0.45517"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.33851"
                        y3="-0.89377"
                        z3="0.56611"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.80178"
                        y3="-1.10888"
                        z3="1.13102"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.85799"
                        y3="-1.40998"
                        z3="-0.3876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C16H15NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.17549999999983</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/C16H15NO4/c1-11-7-8-13(16(19)20)14(17-10-18)15(11)21-9-12-5-3-2-4-6-12/h2-8,10,17,19H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,18,19,15,16,11,12,10,21,7,13,9,8,6,17,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36OOO1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s8;s1;s7;s9s11;s10;s7;s13;s13;s2s3s9;s15;s16;s18s19;s4s5;s10;s10;s11;s12;s14;s14;s14;s5;s15;s16;s18;s19;s20;s21;s2;/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-28739.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=000258583.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258583</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">6 10 17 36 17 21 8 21 29 7 8 11 14 9 12 17 13 22 23 12 24 25 15 16 26 27 28 18 30 19 31 20 32 20 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3946 1.4747 1.3788 0.9976 1.2174 1.2109 1.403 1.4315 1.0453 1.4013 1.4269 1.4105 1.4883 1.4219 1.4118 1.4643 1.5016 1.1036 1.1036 1.3843 1.0887 1.0969 1.4026 1.4029 1.1037 1.0997 1.1004 1.3977 1.0886 1.3974 1.0904 1.3985 1.0889 1.3989 1.0898 1.0889 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">6 17 8 8 21 1 1 7 6 6 11 5 5 6 8 8 12 1 1 1 13 13 22 7 7 12 9 9 11 10 10 15 7 7 7 26 26 27 13 13 18 13 13 19 2 2 3 15 15 20 16 16 20 18 18 19 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">10 36 21 29 29 7 8 8 11 14 14 6 9 9 12 17 17 13 22 23 22 23 23 12 24 24 11 25 25 15 16 16 26 27 28 27 28 28 18 30 30 19 31 31 3 9 9 20 32 32 20 33 33 19 34 34 5 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">113.0154 111.6667 125.8074 117.659 116.3083 118.6428 119.0096 122.2273 118.7505 120.8647 120.3847 121.9564 120.6018 117.4392 119.8088 121.0135 119.1775 103.722 107.6759 108.9618 113.1318 113.5002 109.4811 120.2479 119.5023 120.2493 121.4404 118.3821 120.177 119.9159 120.1893 119.8942 111.8453 111.4694 111.6386 107.6835 106.8234 107.1105 119.9579 120.0027 120.0367 119.8956 120.5029 119.6007 118.2717 112.4185 129.3078 120.1125 119.8955 119.9918 120.1743 119.7656 120.0589 119.9627 120.0458 119.9911 116.7164 126.6984 116.5852</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">10 10 6 6 6 36 36 21 21 29 29 8 8 29 29 1 1 8 8 1 1 7 7 6 6 14 14 6 6 6 11 11 11 5 5 6 6 8 8 17 17 8 8 12 12 1 1 22 22 23 23 7 7 24 24 10 10 16 16 10 10 15 15 13 13 30 30 13 13 31 31 15 15 32 32 16 16 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 6 10 10 10 17 17 8 8 8 8 21 21 21 21 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 14 14 9 9 9 9 12 12 12 12 17 17 17 17 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">7 8 13 22 23 3 9 6 9 6 9 4 35 4 35 11 14 11 14 5 9 5 9 12 24 12 24 26 27 28 26 27 28 12 17 12 17 11 25 11 25 2 3 2 3 15 16 15 16 15 16 9 25 9 25 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-91.7824 92.1149 -171.0851 68.7665 -49.8925 0.3682 179.901 19.5861 -161.0209 -166.0912 13.3018 -177.0984 2.869 8.5109 -171.5217 -178.0666 2.0331 -2.0959 178.0038 -1.1002 179.4885 -177.0566 3.5321 -0.3485 179.8864 179.5522 -0.2129 -12.6586 107.9603 -132.2946 167.4428 -71.9384 47.8067 178.0036 -1.8321 -2.5766 177.5876 0.2808 -179.4694 -179.8804 0.3695 174.763 -5.7687 -5.0738 174.3944 -77.1281 102.6075 39.2434 -141.021 164.7784 -15.4859 1.2427 -179.0116 -178.9939 0.7518 -179.7499 0.8471 0.5137 -178.8893 179.6588 -0.6844 -0.6055 179.0513 -0.0963 -179.9279 179.3065 -0.5251 0.2807 179.8915 -179.3792 0.2316 -0.2297 -179.9973 179.6017 -0.1659 0.1372 179.9049 -179.4725 0.2952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">185</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10690 LenP2D= 34421.</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= 240 RedAO= T EigKep= 3.38D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 18 out of a maximum of 185</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="102">0.00066 0.00185 0.00731 0.00894 0.01318 0.01414 0.01543 0.01575 0.01610 0.01687 0.01808 0.01961 0.01972 0.02031 0.02067 0.02081 0.02087 0.02104 0.02105 0.02107 0.02112 0.02115 0.02126 0.02166 0.02283 0.02990 0.03164 0.06114 0.07098 0.07146 0.07366 0.07495 0.08175 0.11315 0.13784 0.15028 0.15578 0.15963 0.15999 0.16000 0.16000 0.16002 0.16003 0.16008 0.16014 0.16067 0.16117 0.16386 0.21660 0.21996 0.22118 0.22389 0.22617 0.23404 0.23972 0.24475 0.24627 0.24798 0.25029 0.25174 0.25512 0.26101 0.27740 0.32092 0.32813 0.33261 0.33304 0.33350 0.33592 0.33631 0.33735 0.34068 0.34472 0.34783 0.34852 0.34902 0.34939 0.34955 0.34975 0.35098 0.36602 0.38900 0.39908 0.40934 0.41625 0.41677 0.42262 0.43598 0.44099 0.45105 0.45414 0.45768 0.45816 0.46353 0.47185 0.47895 0.48262 0.48716 0.58609 0.79160 0.85478 0.97833</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.37134303D-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">0.00080293 0.00000049</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000042 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="175">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="175">2.68502 2.86126 2.64245 1.87970 2.39665 2.38256 2.66559 2.65089 1.96522 2.67703 2.70695 2.68566 2.86305 2.72453 2.68616 2.78734 2.84855 2.09161 2.09243 2.64537 2.06948 2.06473 2.67913 2.68057 2.08217 2.09374 2.08563 2.66864 2.07338 2.66887 2.07271 2.67331 2.07042 2.67303 2.06983 2.07072 2.08441 1.98063 1.89124 2.25603 1.99518 2.02041 2.06643 2.08865 2.12767 2.07400 2.10032 2.10886 2.14351 2.08324 2.05611 2.09004 2.10835 2.08478 1.88395 1.88076 1.88499 1.95245 1.95498 1.90395 2.10401 2.08209 2.09701 2.11268 2.06185 2.10863 2.09924 2.10418 2.07967 1.93557 1.93836 1.93293 1.88154 1.90538 1.86799 2.10437 2.08541 2.09341 2.10097 2.09311 2.08910 2.09276 1.98362 2.20676 2.09324 2.09507 2.09488 2.09628 2.09078 2.09612 2.09184 2.09566 2.09568 2.11808 2.16449 2.00057 -1.61252 1.55994 3.12428 1.01271 -1.04188 -0.00077 3.13048 0.37979 -2.79015 -2.93361 0.17964 3.13535 0.00407 0.16762 -2.96366 -3.13310 0.01198 -0.02310 3.12198 0.00156 -3.11211 -3.10805 0.06147 -0.02543 3.12878 3.11266 -0.01632 -0.42055 1.67126 -2.53884 2.72460 -1.46677 0.60632 3.11592 -0.03109 -0.05260 3.08357 0.00651 -3.12819 -3.12973 0.01875 3.06982 -0.08292 -0.07718 3.05327 -1.57520 1.55153 0.49105 -2.66540 2.63505 -0.52140 0.03363 -3.11504 -3.12069 0.01383 3.12505 -0.01479 -0.00189 3.14145 -3.12462 0.01206 0.00228 3.13897 0.00080 3.14029 3.14064 -0.00306 -0.00159 3.14035 -3.13829 0.00365 -0.00009 3.13979 -3.13957 0.00030 0.00048 -3.13940 -3.14146 0.00185</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="175">0.00001 0.00006 0.00000 -0.00001 0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="175">-0.00001 0.00011 -0.00005 -0.00002 0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00006 -0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00006 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00004 -0.00007 -0.00002 0.00013 -0.00014 0.00018 -0.00004 0.00004 -0.00002 -0.00002 0.00006 -0.00007 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00010 0.00006 -0.00003 0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00001 0.00005 -0.00005 0.00002 -0.00011 0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00002 0.00005 -0.00006 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00008 -0.00066 -0.00073 0.00020 0.00029 0.00029 0.00006 0.00012 -0.00068 -0.00053 -0.00033 -0.00017 0.00045 0.00047 0.00010 0.00012 -0.00013 -0.00004 -0.00006 0.00004 0.00046 0.00031 0.00039 0.00024 -0.00014 -0.00007 -0.00024 -0.00016 -0.00074 -0.00088 -0.00088 -0.00065 -0.00078 -0.00078 -0.00038 -0.00035 -0.00023 -0.00020 0.00004 0.00000 0.00001 -0.00003 0.00047 0.00054 0.00051 0.00057 0.00025 0.00030 0.00011 0.00016 0.00014 0.00020 0.00015 0.00019 0.00007 0.00012 0.00004 0.00005 -0.00001 0.00000 -0.00005 0.00002 0.00000 0.00008 0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00007 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="175">0.00002 0.00012 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00012 -0.00008 -0.00006 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00007 0.00005 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00012 -0.00008 -0.00003 -0.00008 0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00002 0.00001 -0.00010 0.00006 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00010 0.00018 0.00014 0.00021 0.00024 0.00007 -0.00001 0.00018 0.00003 0.00013 -0.00002 -0.00019 -0.00018 -0.00013 -0.00012 0.00005 0.00022 -0.00004 0.00013 -0.00018 -0.00002 -0.00009 0.00007 -0.00006 0.00001 -0.00023 -0.00017 -0.00102 -0.00114 -0.00110 -0.00085 -0.00096 -0.00092 0.00015 0.00006 0.00000 -0.00009 -0.00010 -0.00005 -0.00001 0.00004 0.00020 0.00011 0.00011 0.00002 -0.00022 -0.00018 -0.00030 -0.00025 -0.00029 -0.00025 0.00013 0.00008 0.00006 0.00001 0.00004 0.00014 0.00000 0.00010 0.00004 -0.00021 0.00008 -0.00017 -0.00004 0.00007 -0.00014 -0.00004 -0.00012 -0.00014 0.00013 0.00012 -0.00001 0.00004 -0.00011 -0.00006 0.00009 0.00004 0.00010 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="175">0.00001 0.00023 -0.00004 -0.00002 0.00006 -0.00001 -0.00006 -0.00004 0.00000 0.00007 -0.00008 -0.00003 0.00001 0.00005 -0.00004 0.00003 -0.00004 0.00000 -0.00001 0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00016 -0.00004 -0.00013 0.00000 0.00017 -0.00014 0.00019 -0.00005 0.00006 -0.00009 0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00006 0.00003 0.00013 -0.00018 0.00003 -0.00011 0.00008 0.00005 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00009 0.00010 -0.00001 0.00003 -0.00002 0.00004 -0.00021 0.00013 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00004 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00057 -0.00055 0.00033 0.00050 0.00053 0.00013 0.00011 -0.00050 -0.00050 -0.00019 -0.00019 0.00026 0.00029 -0.00003 -0.00001 -0.00008 0.00018 -0.00010 0.00017 0.00029 0.00029 0.00031 0.00031 -0.00020 -0.00006 -0.00047 -0.00033 -0.00177 -0.00202 -0.00197 -0.00149 -0.00175 -0.00170 -0.00023 -0.00029 -0.00023 -0.00029 -0.00006 -0.00005 0.00000 0.00001 0.00067 0.00065 0.00062 0.00060 0.00002 0.00012 -0.00019 -0.00009 -0.00015 -0.00005 0.00028 0.00027 0.00014 0.00013 0.00008 0.00020 -0.00002 0.00010 -0.00001 -0.00019 0.00009 -0.00009 -0.00002 0.00004 -0.00014 -0.00007 -0.00012 -0.00014 0.00006 0.00004 0.00000 0.00004 -0.00007 -0.00002 0.00007 0.00003 0.00010 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="175">2.68504 2.86149 2.64241 1.87969 2.39670 2.38255 2.66553 2.65085 1.96522 2.67710 2.70686 2.68563 2.86306 2.72458 2.68612 2.78737 2.84852 2.09161 2.09242 2.64544 2.06948 2.06472 2.67915 2.68057 2.08217 2.09377 2.08561 2.66865 2.07338 2.66887 2.07270 2.67331 2.07042 2.67305 2.06983 2.07072 2.08445 1.98046 1.89120 2.25590 1.99519 2.02057 2.06630 2.08884 2.12762 2.07406 2.10023 2.10889 2.14354 2.08320 2.05612 2.09007 2.10830 2.08481 1.88408 1.88058 1.88502 1.95233 1.95507 1.90400 2.10398 2.08211 2.09703 2.11266 2.06185 2.10866 2.09915 2.10428 2.07967 1.93560 1.93834 1.93297 1.88133 1.90550 1.86802 2.10439 2.08539 2.09341 2.10095 2.09316 2.08906 2.09279 1.98363 2.20672 2.09322 2.09505 2.09491 2.09630 2.09077 2.09611 2.09184 2.09568 2.09566 2.11809 2.16450 2.00054 -1.61308 1.55939 3.12461 1.01322 -1.04136 -0.00065 3.13059 0.37929 -2.79065 -2.93380 0.17944 3.13561 0.00436 0.16758 -2.96367 -3.13318 0.01216 -0.02319 3.12215 0.00185 -3.11182 -3.10775 0.06178 -0.02563 3.12872 3.11219 -0.01665 -0.42232 1.66924 -2.54081 2.72310 -1.46852 0.60461 3.11569 -0.03138 -0.05283 3.08328 0.00646 -3.12824 -3.12973 0.01875 3.07049 -0.08227 -0.07656 3.05387 -1.57518 1.55166 0.49086 -2.66549 2.63490 -0.52145 0.03391 -3.11477 -3.12056 0.01396 3.12514 -0.01459 -0.00190 3.14155 -3.12464 0.01188 0.00236 3.13888 0.00078 3.14033 3.14051 -0.00313 -0.00170 3.14021 -3.13823 0.00368 -0.00009 3.13983 -3.13964 0.00028 0.00055 -3.13937 -3.14136 0.00191</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000059 0.000010 0.003960 0.000803</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">-5.971972e-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">6 10 17 36 17 21 8 21 29 7 8 11 14 9 12 17 13 22 23 12 24 25 15 16 26 27 28 18 30 19 31 20 32 20 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4209 1.5141 1.3983 0.9947 1.2683 1.2608 1.4106 1.4028 1.0399 1.4166 1.4325 1.4212 1.5151 1.4418 1.4215 1.475 1.5074 1.1068 1.1073 1.3999 1.0951 1.0926 1.4177 1.4185 1.1018 1.108 1.1037 1.4122 1.0972 1.4123 1.0968 1.4147 1.0956 1.4145 1.0953 1.0958 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">6 17 8 8 21 1 1 7 6 6 11 5 5 6 8 8 12 1 1 1 13 13 22 7 7 12 9 9 11 10 10 15 7 7 7 26 26 27 13 13 18 13 13 19 2 2 3 15 15 20 16 16 20 18 18 19 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">10 36 21 29 29 7 8 8 11 14 14 6 9 9 12 17 17 13 22 23 22 23 23 12 24 24 11 25 25 15 16 16 26 27 28 27 28 28 18 30 30 19 31 31 3 9 9 20 32 32 20 33 33 19 34 34 5 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">113.4815 108.36 129.261 114.3156 115.7607 118.3979 119.6711 121.9065 118.8316 120.3394 120.8287 122.8138 119.3607 117.8065 119.7505 120.7998 119.449 107.9422 107.7599 108.0021 111.867 112.0121 109.0884 120.5512 119.2952 120.1497 121.0476 118.1354 120.8158 120.2774 120.5607 119.1565 110.8998 111.0598 110.7489 107.804 109.17 107.0278 120.5714 119.485 119.9435 120.3765 119.9264 119.6965 119.9061 113.6529 126.438 119.9337 120.0385 120.0277 120.108 119.793 120.0989 119.8537 120.0725 120.0737 121.3568 124.016 114.6243</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">10 10 6 6 6 36 36 21 21 29 29 8 8 29 29 1 1 8 8 1 1 7 7 6 6 14 14 6 6 6 11 11 11 5 5 6 6 8 8 17 17 8 8 12 12 1 1 22 22 23 23 7 7 24 24 10 10 16 16 10 10 15 15 13 13 30 30 13 13 31 31 15 15 32 32 16 16 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">6 6 10 10 10 17 17 8 8 8 8 21 21 21 21 7 7 7 7 8 8 8 8 11 11 11 11 14 14 14 14 14 14 9 9 9 9 12 12 12 12 17 17 17 17 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">7 8 13 22 23 3 9 6 9 6 9 4 35 4 35 11 14 11 14 5 9 5 9 12 24 12 24 26 27 28 26 27 28 12 17 12 17 11 25 11 25 2 3 2 3 15 16 15 16 15 16 9 25 9 25 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-92.3904 89.378 179.0081 58.0243 -59.6956 -0.0444 179.363 21.7602 -159.8636 -168.0836 10.2925 179.6422 0.233 9.6039 -169.8053 -179.5134 0.6865 -1.3233 178.8765 0.0893 -178.3107 -178.0783 3.5217 -1.4571 179.2659 178.3421 -0.9349 -24.0959 95.7561 -145.4646 156.1079 -84.04 34.7393 178.5292 -1.7813 -3.0137 176.6758 0.3732 -179.2321 -179.3205 1.0742 175.8876 -4.7509 -4.422 174.9395 -90.2525 88.8964 28.1349 -152.7163 150.9774 -29.8738 1.9267 -178.4785 -178.8026 0.7922 179.0525 -0.8475 -0.1082 179.9918 -179.0277 0.6913 0.1305 179.8495 0.0461 179.9254 179.9456 -0.1751 -0.091 179.9285 -179.8107 0.2089 -0.005 179.8967 -179.8843 0.0174 0.0274 -179.8743 -179.9922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.649963"
                                 y3="0.725711"
                                 z3="0.348352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.223686"
                                 y3="-0.646999"
                                 z3="-0.283884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.694737"
                                 y3="-2.269525"
                                 z3="-0.338866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.465333"
                                 y3="-3.087622"
                                 z3="0.620803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.084723"
                                 y3="-1.521895"
                                 z3="0.15179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.71826"
                                 y3="0.925302"
                                 z3="0.166855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.210309"
                                 y3="2.237341"
                                 z3="0.15782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.577872"
                                 y3="-0.210347"
                                 z3="0.081368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.968115"
                                 y3="0.031851"
                                 z3="-0.092579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.396845"
                                 y3="0.662316"
                                 z3="-0.921616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.59892"
                                 y3="2.440209"
                                 z3="0.015799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.451564"
                                 y3="1.358043"
                                 z3="-0.118902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.771715"
                                 y3="0.225527"
                                 z3="-0.504843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.289776"
                                 y3="3.398935"
                                 z3="0.292882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.651705"
                                 y3="1.148244"
                                 z3="0.079451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.176757"
                                 y3="-1.104321"
                                 z3="-0.693123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.913983"
                                 y3="-1.075879"
                                 z3="-0.242304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.933511"
                                 y3="0.743892"
                                 z3="0.462934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.460111"
                                 y3="-1.502455"
                                 z3="-0.309564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.339632"
                                 y3="-0.579903"
                                 z3="0.266894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.182128"
                                 y3="-1.912451"
                                 z3="0.691968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.379757"
                                 y3="1.670067"
                                 z3="-1.37106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.894653"
                                 y3="-0.050779"
                                 z3="-1.597759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.994677"
                                 y3="3.454458"
                                 z3="0.009057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.529386"
                                 y3="1.517701"
                                 z3="-0.245516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.719043"
                                 y3="3.088179"
                                 z3="0.615001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.184493"
                                 y3="3.941711"
                                 z3="-0.657714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.654142"
                                 y3="4.120788"
                                 z3="1.039224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.724163"
                                 y3="-2.296854"
                                 z3="-0.136559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.332881"
                                 y3="2.176223"
                                 z3="0.242945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.49528"
                                 y3="-1.83359"
                                 z3="-1.132254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.615461"
                                 y3="1.460812"
                                 z3="0.917543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.771935"
                                 y3="-2.536469"
                                 z3="-0.455169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.338509"
                                 y3="-0.893766"
                                 z3="0.56611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.801776"
                                 y3="-1.108878"
                                 z3="1.131019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.857988"
                                 y3="-1.409976"
                                 z3="-0.387601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17549999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO4/c1-11-7-8-13(16(19)20)14(17-10-18)15(11)21-9-12-5-3-2-4-6-12/h2-8,10,17,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,18,19,15,16,11,12,10,21,7,13,9,8,6,17,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36OOO1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s8;s1;s7;s9s11;s10;s7;s13;s13;s2s3s9;s15;s16;s18s19;s4s5;s10;s10;s11;s12;s14;s14;s14;s5;s15;s16;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.064966 0.000000 5.321666 2.230089 0.000000 3.827509 6.256200 4.347002 0.000000 2.845963 4.252795 2.758961 2.252587 0.000000 1.394565 4.793137 4.395690 4.208387 2.474529 0.000000 2.404566 4.962027 5.170195 5.601550 3.761338 1.401299 0.000000 2.431200 3.689991 2.982940 3.569928 1.402966 1.426864 2.476313 0.000000 3.710303 2.363268 2.425895 4.693463 2.453774 2.434627 2.831390 1.421863 0.000000 1.474676 6.778823 5.904193 4.160385 3.475796 2.393240 3.231584 3.258291 4.487501 0.000000 3.688541 4.063257 4.848525 6.349220 4.243767 2.419637 1.410520 2.841177 2.438901 4.472783 0.000000 4.176206 2.681013 3.642357 5.971029 3.737546 2.782063 2.423420 2.451668 1.411808 4.963412 1.384279 0.000000 2.340931 8.045903 6.933097 4.190875 4.284480 3.622263 4.510325 4.410503 5.757875 1.501583 5.832633 6.337251 0.000000 2.834134 6.406693 6.642613 6.538589 4.986624 2.513631 1.488262 3.838078 4.319645 3.436390 2.515567 3.785724 4.481028 0.000000 3.043238 9.062421 8.113344 5.328094 5.437704 4.376521 4.983117 5.403170 6.715500 2.514489 6.383067 7.109134 1.402565 4.543835 0.000000 3.289130 8.422830 6.978584 3.607174 4.364454 4.475499 5.580068 4.899543 6.277817 2.518194 6.813568 7.094195 1.402856 5.767874 2.428270 0.000000 4.942085 1.378764 1.217450 4.895965 2.891185 3.792728 4.295041 2.512235 1.464292 5.629181 3.762829 2.480531 6.816241 5.783188 7.892394 7.105114 0.000000 4.285119 10.279152 9.174433 5.888127 6.438147 5.662428 6.330088 6.591986 7.953068 3.798900 7.734012 8.427645 2.424594 5.861817 1.397708 2.799740 9.060192 0.000000 4.462601 9.721543 8.190897 4.397339 5.564028 5.739033 6.808685 6.187052 7.588130 3.800584 8.091995 8.415070 2.423786 6.851860 2.798403 1.397364 8.385222 2.422176 0.000000 4.868702 10.577880 9.210950 5.492968 6.494069 6.242892 7.130953 6.929852 8.337993 4.301306 8.497337 9.010527 2.799731 6.893625 2.422958 2.423773 9.280876 1.398499 1.398915 0.000000 2.701266 5.637063 4.027431 1.210907 1.431516 3.023125 4.409645 2.523408 3.784158 3.272402 5.209326 4.955538 3.565006 5.347222 4.667011 3.396962 4.283788 5.448326 4.412743 5.343802 0.000000 2.093033 7.082105 6.506635 5.238253 4.310610 2.705833 3.060672 3.793820 4.818948 1.103564 4.283266 5.000692 2.185080 2.923188 2.745547 3.374320 6.069431 4.104936 4.547554 4.840028 4.304049 0.000000 2.109540 6.286161 5.250728 3.785333 3.023745 2.582264 3.570492 2.993043 4.146489 1.103572 4.584064 4.802229 2.189560 4.108275 3.442677 2.671388 5.100105 4.603296 4.059470 4.849200 3.035847 1.802229 0.000000 4.565587 4.677205 5.777120 7.425949 5.332203 3.406406 2.165057 3.929804 3.424219 5.286556 1.088747 2.149436 6.628828 2.720318 7.035480 7.704682 4.629499 8.391027 8.958034 9.263005 6.273928 4.921834 5.476809 0.000000 5.273100 2.273643 3.879231 6.848849 4.611149 3.878875 3.420063 3.435759 2.160719 6.025696 2.155459 1.096915 7.419100 4.669390 8.195874 8.152300 2.665593 9.520877 9.483486 10.102476 5.902811 6.017311 5.805936 2.484183 0.000000 2.378472 7.076410 7.006876 6.181013 4.972014 2.635282 2.157623 4.054733 4.841172 2.950495 3.433335 4.574489 3.696253 1.103651 3.556778 5.032753 6.288027 4.824992 5.993691 5.909809 5.029960 2.528245 3.844503 3.780614 5.545530 0.000000 3.471475 6.825648 7.141634 7.174148 5.596133 3.172309 2.149947 4.441546 4.832694 3.650302 2.921915 4.199930 4.751059 1.099692 4.802425 6.063142 6.265610 6.138067 7.164670 7.198323 6.018909 2.848878 4.241252 2.929016 4.992377 1.778960 0.000000 3.701965 6.735216 7.209747 7.306810 5.728247 3.313045 2.152572 4.530949 4.832686 4.473530 2.766569 4.098730 5.412365 1.100391 5.319539 6.706607 6.266915 6.554190 7.719823 7.656260 6.100812 3.994026 5.172467 2.642602 4.841914 1.769713 1.769813 0.000000 3.873953 3.871742 1.981120 2.448020 1.045270 3.389128 4.572705 2.102951 2.640496 4.371921 4.819562 4.042586 5.168265 5.889304 6.388687 5.074536 2.509437 7.343715 6.237487 7.280652 2.113804 5.186017 3.746753 5.891774 4.736241 5.960929 6.446850 6.611622 0.000000 3.051745 9.025684 8.336102 6.006136 5.761910 4.240559 4.544398 5.462355 6.664342 2.719624 5.942015 6.843175 2.163171 3.823763 1.088632 3.415050 7.957931 2.159163 3.886976 3.409377 5.181324 2.583776 3.780567 6.459611 7.904903 2.793249 4.037333 4.506855 6.762110 0.000000 3.485314 7.855582 6.255862 2.960826 3.816064 4.430125 5.654039 4.549545 5.865959 2.735046 6.747908 6.824834 2.170259 6.096464 3.420070 1.090450 6.514967 3.890117 2.155697 3.408766 2.946978 3.684702 2.440721 7.707507 7.833479 5.516496 6.384393 7.077344 4.360014 4.321036 0.000000 5.051784 11.107358 10.108104 6.877509 7.373967 6.400494 6.911679 7.432093 8.760140 4.670848 8.321563 9.126649 3.411158 6.246467 2.157877 3.888628 9.929267 1.088898 3.409043 2.159617 6.399289 4.818992 5.558568 8.884506 10.211457 5.168633 6.501981 6.811622 8.312717 2.485371 4.978984 0.000000 5.317717 10.174079 8.471678 4.473065 5.974797 6.520200 7.678038 6.783713 8.163095 4.673439 8.906101 9.105286 3.410567 7.836423 3.888167 2.156910 8.810437 3.410248 1.089780 2.161436 4.771965 5.480937 4.745259 9.819724 10.148636 7.014832 8.159290 8.717488 6.508319 4.976716 2.477023 4.309771 0.000000 5.918588 11.596022 10.167483 6.269784 7.461272 7.298383 8.182615 7.960598 9.375707 5.390247 9.554887 10.069032 3.888673 7.901652 3.409627 3.409791 10.285927 2.160229 2.160020 1.088942 6.241361 5.908899 5.918490 10.311436 11.161767 6.887429 8.211525 8.617816 8.213956 4.308488 4.305592 2.488040 2.489104 0.000000 2.000333 6.206567 4.870964 2.070976 2.165260 2.716249 4.024026 2.751699 4.124383 2.775706 5.040284 5.073352 2.887445 4.713209 3.784507 2.994670 4.911770 4.577153 3.951404 4.649587 1.105649 3.783781 2.928213 6.041183 6.100414 4.229469 5.448003 5.429321 3.065682 4.241115 2.918145 5.460810 4.507346 5.569633 0.000000 6.888847 0.997612 2.328273 6.619348 4.804948 5.672543 5.933070 4.469724 3.243034 7.563873 5.060453 3.677636 8.784099 7.388753 9.858848 9.045075 1.977849 11.037165 10.318809 11.247403 6.156375 7.927093 6.993573 5.658499 3.218177 8.030937 7.803977 7.726914 4.235338 9.885873 8.397085 11.898944 10.689659 12.244614 6.837348 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5902909 0.1833023 0.1441464</array>
                  </module>
               </module>
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                            size="240">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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="240">1.13232 0.85936 0.93852 0.92555 0.99690 1.36526 1.07973 0.21196 0.47834 0.32631 1.13229 0.85946 0.94746 0.88181 1.00461 1.19384 1.27072 0.22535 0.41418 0.51678 1.13242 0.85927 0.96614 0.85024 1.29684 1.07798 1.04521 0.45570 0.19556 0.38341 1.13245 0.85925 0.97329 0.82974 1.24956 1.09048 1.06765 0.41584 0.19886 0.37830 1.15920 0.83102 0.82641 0.76137 1.01580 0.97671 1.11269 0.19410 0.14014 0.41703 1.17431 0.81382 0.76048 0.32060 0.76960 0.94284 0.86483 -0.00718 0.09321 0.21472 1.17438 0.81386 0.76149 0.37466 0.93124 0.91429 0.74841 -0.14487 -0.16679 0.21103 1.17434 0.81381 0.76062 0.35717 0.93323 0.85469 0.79722 -0.06700 -0.00190 0.19707 1.17420 0.81392 0.74464 0.45266 0.89187 0.91137 0.85745 -0.09351 -0.09329 0.25080 1.17440 0.81398 0.74152 0.73009 0.86319 0.97610 0.76243 0.09347 0.24489 0.09372 1.17431 0.81403 0.74722 0.54531 0.91336 0.94460 0.78772 0.00134 0.19228 0.24519 1.17437 0.81395 0.75356 0.57364 0.96554 0.91562 0.73948 0.15695 0.02556 0.21588 1.17434 0.81395 0.75706 0.36441 0.88554 0.91925 0.80596 -0.12505 -0.23441 0.12618 1.17413 0.81430 0.72103 0.73537 0.92757 0.90139 0.92808 0.22887 0.18427 0.22126 1.17436 0.81402 0.75421 0.53442 0.90654 0.93022 0.79073 0.06526 0.20569 0.20351 1.17437 0.81399 0.75467 0.54724 0.91828 0.91969 0.78858 0.13067 0.11844 0.24638 1.17453 0.81379 0.80469 0.18851 0.83287 0.90611 0.74883 0.09086 0.13998 0.16581 1.17438 0.81412 0.75617 0.50900 0.91092 0.92203 0.78951 0.07421 0.05136 0.22748 1.17439 0.81411 0.75687 0.51200 0.90330 0.93659 0.78139 0.01926 0.14881 0.19054 1.17440 0.81414 0.75692 0.52163 0.92303 0.91117 0.78388 0.15346 -0.00692 0.20529 1.17456 0.81407 0.80090 0.43459 0.83892 0.91824 0.75181 0.13347 0.09900 0.15943 0.51757 0.25775 0.51649 0.24589 0.51792 0.23687 0.50967 0.21000 0.50726 0.23200 0.50906 0.25511 0.50910 0.25103 0.46290 0.16066 0.51948 0.24611 0.51687 0.23112 0.51914 0.25001 0.51801 0.24378 0.51875 0.24587 0.50110 0.22815 0.46788 0.14394</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3925 4.7926 -1.3545</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9957</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.0564 -124.7065 -123.7797</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.9527 2.2380 3.2637</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.4578 -8.1923 -7.2655 0.9527 2.2380 3.2637</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-52.2189 74.6014 5.0641 -1.9781 -34.1081 14.1611 -11.1963 -7.3145 -6.8131 7.3215</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5789.1896 -2255.2906 -279.4520 206.8767 180.2148 -16.6412 36.6194 -43.4226 -12.8815 -1403.5468 -1274.4751 -413.4208 39.0041 -31.0398 35.6851</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="0.623361"
                                 y3="0.554774"
                                 z3="0.452606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.374275"
                                 y3="-0.499416"
                                 z3="-0.485805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.826957"
                                 y3="-2.212823"
                                 z3="-0.532717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.073423"
                                 y3="-3.429533"
                                 z3="0.553872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.283541"
                                 y3="-1.601003"
                                 z3="0.092087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.75814"
                                 y3="0.832823"
                                 z3="0.271033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.184327"
                                 y3="2.183269"
                                 z3="0.30954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.681643"
                                 y3="-0.247777"
                                 z3="0.093921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.068272"
                                 y3="0.081447"
                                 z3="-0.124118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.399858"
                                 y3="0.482402"
                                 z3="-0.84522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.565627"
                                 y3="2.47113"
                                 z3="0.139447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.483945"
                                 y3="1.440405"
                                 z3="-0.092798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.843282"
                                 y3="0.208382"
                                 z3="-0.50808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.179797"
                                 y3="3.296963"
                                 z3="0.52404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.743272"
                                 y3="1.282379"
                                 z3="-0.292387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.314785"
                                 y3="-1.123763"
                                 z3="-0.384788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.063172"
                                 y3="-0.975345"
                                 z3="-0.386745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.092074"
                                 y3="1.032819"
                                 z3="0.043333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.663144"
                                 y3="-1.37588"
                                 z3="-0.048671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.554352"
                                 y3="-0.298561"
                                 z3="0.16573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.131965"
                                 y3="-2.188344"
                                 z3="0.636815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.275099"
                                 y3="1.450141"
                                 z3="-1.367709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.958112"
                                 y3="-0.322702"
                                 z3="-1.463855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.905131"
                                 y3="3.51151"
                                 z3="0.179953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.543055"
                                 y3="1.658963"
                                 z3="-0.248714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.717011"
                                 y3="2.922749"
                                 z3="1.043407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.144848"
                                 y3="3.731808"
                                 z3="-0.441925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.624804"
                                 y3="4.116605"
                                 z3="1.114158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.015356"
                                 y3="-2.262204"
                                 z3="-0.237688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.384348"
                                 y3="2.314917"
                                 z3="-0.386482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.628808"
                                 y3="-1.96419"
                                 z3="-0.546502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.780365"
                                 y3="1.869405"
                                 z3="0.206917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.016746"
                                 y3="-2.408283"
                                 z3="0.045168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.600898"
                                 y3="-0.49483"
                                 z3="0.424471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.550659"
                                 y3="-1.482119"
                                 z3="1.138745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.974235"
                                 y3="-1.270519"
                                 z3="-0.672536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17549999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO4/c1-11-7-8-13(16(19)20)14(17-10-18)15(11)21-9-12-5-3-2-4-6-12/h2-8,10,17,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,18,19,15,16,11,12,10,21,7,13,9,8,6,17,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36OOO1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s8;s1;s7;s9s11;s10;s7;s13;s13;s2s3s9;s15;s16;s18s19;s4s5;s10;s10;s11;s12;s14;s14;s14;s5;s15;s16;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.161459 0.000000 5.332522 2.309147 0.000000 4.023355 6.272474 4.227768 0.000000 2.900624 4.275694 2.689549 2.323385 0.000000 1.420854 4.863782 4.397683 4.351916 2.496313 0.000000 2.437253 5.038357 5.197934 5.757185 3.791812 1.416623 0.000000 2.466939 3.746323 2.975979 3.662701 1.410570 1.432454 2.490743 0.000000 3.766272 2.405383 2.450762 4.759927 2.462245 2.461183 2.855689 1.441760 0.000000 1.514112 6.854344 5.889100 4.361207 3.524166 2.454744 3.302186 3.303150 4.543670 0.000000 3.733649 4.135648 4.897159 6.477203 4.269456 2.443026 1.421192 2.859363 2.456155 4.544192 0.000000 4.236953 2.736916 3.695573 6.065422 3.758473 2.816299 2.449891 2.476513 1.421453 5.033432 1.399871 0.000000 2.443553 8.248013 7.096121 4.694069 4.545849 3.737270 4.559640 4.587531 5.925371 1.507390 5.898781 6.459423 0.000000 2.858281 6.512671 6.691506 6.731327 5.039335 2.543713 1.515060 3.873723 4.370691 3.505986 2.553840 3.839882 4.443379 0.000000 3.289113 9.292033 8.341617 6.032086 5.807801 4.558755 5.045310 5.649807 6.918648 2.537159 6.434425 7.231699 1.417736 4.485039 0.000000 3.280621 8.712048 7.225816 4.087064 4.647555 4.565857 5.626772 5.095175 6.501070 2.541399 6.912115 7.272066 1.418494 5.707967 2.445743 0.000000 5.000937 1.398325 1.268250 4.900941 2.889131 3.824315 4.330058 2.536154 1.474994 5.672735 3.794431 2.501550 7.008213 5.844891 8.126918 7.379451 0.000000 4.512807 10.591138 9.508688 6.734990 6.898395 5.858058 6.386518 6.893891 8.217323 3.837310 7.792199 8.586778 2.457807 5.757608 1.412181 2.827169 9.382762 0.000000 4.505391 10.085091 8.544975 5.064197 5.952609 5.862670 6.854836 6.445873 7.867928 3.838846 8.190849 8.620236 2.456184 6.754076 2.823456 1.412306 8.742043 2.448321 0.000000 5.012499 10.949873 9.600062 6.324098 6.961218 6.413943 7.182614 7.236529 8.635859 4.346463 8.579390 9.207695 2.839174 6.777658 2.447295 2.449425 9.657123 1.414657 1.414509 0.000000 2.851166 5.620904 3.875741 1.260799 1.402792 3.106983 4.508389 2.542053 3.788518 3.416986 5.280225 4.993588 3.988380 5.486675 5.284581 3.749280 4.239508 6.165930 4.911524 6.010608 0.000000 2.130725 6.985177 6.336047 5.380308 4.241122 2.683396 3.065847 3.709665 4.720669 1.106832 4.250307 4.926864 2.177183 3.017646 2.697469 3.428037 5.944948 4.090782 4.604901 4.870462 4.385946 0.000000 2.134208 6.409909 5.228428 3.808712 3.013306 2.700110 3.743644 3.066038 4.262629 1.107268 4.774182 4.971943 2.179317 4.283520 3.421365 2.712930 5.176814 4.604204 4.103558 4.876633 3.013586 1.803524 0.000000 4.611604 4.756830 5.841717 7.562386 5.364239 3.434127 2.177656 3.954310 3.447376 5.362780 1.095123 2.167694 6.665456 2.755335 7.028043 7.777664 4.668412 8.373641 9.012083 9.277914 6.355117 4.911092 5.685766 0.000000 5.329441 2.325024 3.947680 6.917283 4.622548 3.908737 3.444938 3.455537 2.163114 6.087555 2.172672 1.092608 7.531894 4.724216 8.294995 8.337130 2.681215 9.659868 9.695586 10.293750 5.919767 5.928462 5.972136 2.509678 0.000000 2.442360 7.152166 7.036044 6.403540 5.037017 2.672156 2.168059 4.087457 4.874882 3.160456 3.434650 4.597428 3.780996 1.101837 3.692345 5.016216 6.331716 4.869616 5.936565 5.877671 5.197051 2.879846 4.108217 3.769895 5.561927 0.000000 3.335073 6.954560 7.149973 7.230596 5.546561 3.118944 2.174714 4.411383 4.873426 3.506614 3.045321 4.305875 4.438520 1.107959 4.355539 5.798995 6.314093 5.656418 6.830676 6.773172 6.023994 2.709345 4.259671 3.120518 5.129371 1.785542 0.000000 3.831737 6.813589 7.282008 7.599055 5.845477 3.392913 2.167548 4.604956 4.877126 4.598462 2.724783 4.097984 5.471151 1.103668 5.393635 6.725226 6.324795 6.583244 7.712455 7.653442 6.342170 4.108445 5.372078 2.537473 4.821837 1.797434 1.778152 0.000000 3.921059 3.801489 1.836131 2.520362 1.039949 3.379140 4.555469 2.068634 2.571815 4.423307 4.780113 3.985857 5.457405 5.903715 6.762312 5.452348 2.423175 7.839114 6.739708 7.830652 2.077829 5.087784 3.755884 5.856782 4.665290 5.999231 6.374667 6.667108 0.000000 3.380121 9.200207 8.516146 6.696655 6.111681 4.448498 4.623264 5.697583 6.833266 2.739845 5.975216 6.929969 2.178309 3.807439 1.097185 3.439384 8.141952 2.178267 3.920640 3.441529 5.804391 2.481849 3.742244 6.427304 7.955688 3.086864 3.536243 4.644492 7.080182 0.000000 3.371233 8.136251 6.460566 3.144526 3.980725 4.468004 5.698615 4.683610 6.067929 2.754154 6.864746 7.011623 2.183470 6.059212 3.441920 1.096829 6.766531 3.923983 2.175424 3.440988 3.012035 3.763584 2.515401 7.818920 8.040617 5.483151 6.214933 7.093648 4.663951 4.348241 0.000000 5.327598 11.424411 10.464811 7.795402 7.871192 6.620472 6.972515 7.757370 9.033535 4.713768 8.367927 9.279079 3.449155 6.136939 2.177992 3.922786 10.263540 1.095618 3.441712 2.180104 7.183716 4.790892 5.554361 8.839404 10.335612 5.238969 5.970644 6.848298 8.834089 2.508286 5.019601 0.000000 5.314842 10.578234 8.864719 5.073280 6.351969 6.626092 7.720463 7.038365 8.461379 4.714948 9.017203 9.332373 3.446297 7.731960 3.918758 2.175207 9.202433 3.441927 1.095306 2.180477 5.187258 5.557300 4.806174 9.890311 10.393202 6.921279 7.853240 8.691605 7.039305 5.015941 2.499908 4.348320 0.000000 6.069053 12.009721 10.611685 7.158013 7.968592 7.479414 8.233781 8.292815 9.701850 5.442234 9.638638 10.281865 3.934950 7.769519 3.440695 3.442236 10.705669 2.180717 2.180597 1.095777 6.945828 5.946340 5.952851 10.318679 11.370122 6.832499 7.765030 8.599521 8.820538 4.347242 4.345032 2.512013 2.512909 0.000000 2.150582 6.221713 4.742493 2.088601 2.115163 2.797291 4.139181 2.756524 4.139592 2.918322 5.132057 5.131848 3.290281 4.873505 4.459077 3.176471 4.885834 5.305591 4.281796 5.233021 1.103025 3.924955 2.878158 6.148016 6.143074 4.409038 5.463354 5.720841 3.014554 4.977308 2.718668 6.280990 4.690376 6.171736 0.000000 6.937285 0.994696 2.349104 6.537552 4.764083 5.702808 5.986346 4.478817 3.251645 7.581543 5.126193 3.726493 8.942192 7.474570 10.054439 9.294635 1.954729 11.326122 10.656179 11.599815 6.057138 7.774194 7.041447 5.745776 3.287820 8.080887 7.906936 7.799345 4.104297 10.025979 8.631884 12.198491 11.072998 12.646703 6.774936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5714151 0.1725370 0.1362503</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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12246 NPrTT= 63321 LenC2= 10585 LenP2D= 33949.</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= 240 RedAO= T EigKep= 3.76D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36.</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">-972.733480285639</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.653136875143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.080343410496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.987707359186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.334570484044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.036057119072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048349759886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.118026108960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081968989888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.121563181653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003537072693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.121942569451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000379387799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.122056778086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114208635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.122072982036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016203950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.122065422929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007559107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.122065570318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.122065775764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.122065963921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.122066000460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.122066002750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.122066002783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.122066002773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-973.122066003</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.694859726140e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.496845314531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.941938088050e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.54413296e-01 1.88554251e+00 -5.32912025e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001519204 0.003741812 0.009147758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025783965 0.013687888 -0.000029927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026747228 -0.069443972 -0.004673903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028060828 -0.070357777 0.002025021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009928561 0.007515088 0.003122136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010249431 -0.001360682 0.005314476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004823734 -0.001014296 -0.000752644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000560713 -0.003333082 -0.000044216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001856564 0.000329394 -0.000927699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007253445 0.000176292 -0.000191112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032162 0.006566802 0.000295722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015188967 0.000649935 -0.002725197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005561136 0.002321483 -0.013819691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014224540 0.008504885 0.004643341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000736388 0.005355610 0.000912241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003389551 -0.004230990 -0.003526986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015486903 0.046854651 0.003394481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005096569 0.008139920 0.005216508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003602619 -0.011040941 -0.000814540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009382122 -0.004037374 0.002307977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033676166 0.047280765 -0.005060917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001279192 0.001567289 -0.003157041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001229585 -0.001812818 -0.002419277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001332017 0.004099004 0.000177500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002950549 -0.001569890 0.000501807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109532 -0.000836222 -0.000628190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052802 0.002913932 -0.004010305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002950805 0.002007621 0.001050323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004046296 0.007434077 0.004043557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001701127 0.005120735 -0.000138065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002476893 -0.001841402 -0.001878747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003097481 0.003008758 0.001912760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117013 -0.003569614 -0.000394014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004320094 -0.001270477 0.001143370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004772592 -0.002711452 -0.000324837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006764695 0.001155047 0.000308331</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070357777</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013639467</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">-973.140061182867</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140093781015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032598147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140093541000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000240014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140094032814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000491813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140094074170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140094085582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140094086095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140094086206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140094086212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-973.140094086</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.684719388923e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.434871346155e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.911446533069e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=425390602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194302 IEndB=      194302 NGot=   939524096 MDV=   521132135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132135 LenY=   521074094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="240">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-18.822984 -18.791252 -18.780573 -18.745571 -14.040232 -10.053735 -9.995657 -9.984775 -9.976384 -9.965564 -9.945095 -9.942893 -9.928453 -9.924821 -9.921168 -9.916664 -9.915654 -9.915241 -9.913585 -9.913246 -9.906785 -1.030765 -0.965758 -0.952324 -0.947089 -0.867809 -0.796862 -0.786202 -0.734776 -0.714047 -0.685961 -0.682983 -0.663667 -0.631972 -0.603653 -0.584075 -0.563371 -0.555154 -0.545771 -0.535030 -0.495746 -0.480925 -0.470680 -0.455689 -0.443982 -0.439926 -0.432016 -0.425059 -0.416215 -0.413868 -0.404266 -0.397231 -0.384087 -0.381317 -0.376642 -0.374352 -0.367690 -0.354723 -0.353845 -0.346375 -0.343353 -0.333745 -0.328980 -0.321182 -0.307284 -0.300838 -0.289839 -0.278879 -0.252745 -0.242173 -0.240065 -0.233438 -0.233202 -0.209115 -0.203421 -0.102682 -0.067036 -0.055073 -0.045971 -0.019437 -0.011889 0.028541 0.043951 0.068148 0.082917 0.086201 0.091455 0.096397 0.108045 0.114427 0.122153 0.123652 0.125181 0.133281 0.134831 0.138461 0.141922 0.146842 0.156562 0.167037 0.170418 0.172787 0.176223 0.185723 0.196766 0.209121 0.212538 0.215514 0.225957 0.232557 0.241521 0.249132 0.254825 0.258754 0.267592 0.271479 0.278147 0.284600 0.289905 0.296820 0.302959 0.307803 0.316422 0.324619 0.328537 0.334444 0.341273 0.343517 0.355236 0.356942 0.360475 0.365502 0.370650 0.373996 0.381964 0.387558 0.397563 0.398203 0.402247 0.406729 0.410685 0.411814 0.420354 0.425533 0.434128 0.441031 0.457773 0.458128 0.470773 0.471544 0.486424 0.492230 0.505341 0.520537 0.538099 0.545464 0.554440 0.559379 0.585327 0.596648 0.608801 0.612944 0.617190 0.627774 0.641518 0.655409 0.657517 0.671414 0.678008 0.694542 0.705324 0.724794 0.726634 0.745214 0.755113 0.770725 0.785468 0.804492 0.819570 0.834414 0.869589 0.879012 0.896183 0.906528 0.925197 0.932647 0.940237 0.952509 0.963700 0.975129 0.981214 0.997775 1.017845 1.030149 1.040029 1.064447 1.079284 1.089669 1.104769 1.113172 1.137646 1.146794 1.156990 1.179229 1.186471 1.203820 1.234405 1.255281 1.268849 1.282130 1.336029 1.369066 1.409652 1.474114 1.494529 1.593123 1.643633 1.711312 1.759903 22.250634 22.310746 22.428290 22.492955 22.518980 22.546543 22.561257 22.589323 22.602544 22.625569 22.654271 22.664466 22.681008 22.691077 22.770065 22.774429 31.500803 41.450736 41.524589 41.534773 41.557586</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">29.116128 29.117099 29.117088 29.117830 22.043657 15.956651 15.956917 15.955309 15.954921 15.957890 15.953303 15.955023 15.953991 15.954930 15.954239 15.954923 15.956068 15.956062 15.954949 15.955610 15.955609 2.493467 2.428257 2.566240 2.799592 2.105384 1.599270 1.513886 1.638570 1.619244 1.784877 1.607701 1.522320 1.685412 1.774544 1.655427 1.545528 1.455731 1.668935 1.501217 1.567131 1.601221 1.035963 1.524517 1.819919 1.602556 1.409839 1.332504 1.436006 1.435747 1.827256 1.231393 1.226750 1.202530 1.356097 1.474575 1.650413 1.542554 2.137305 1.523289 1.838912 1.260784 1.183729 1.496620 1.375929 1.746778 2.205277 1.720299 2.452541 2.084946 1.450257 1.314207 1.288147 1.878133 2.238044 1.912032 1.704118 1.587681 1.379171 1.936981 1.953734 1.655145 1.905200 1.345727 1.374818 1.627301 1.408006 1.717949 1.484815 1.423164 1.590803 1.209259 1.272434 1.406729 1.535321 1.206482 1.480872 1.803797 1.524226 1.866581 1.929700 1.421406 1.384054 1.461538 1.636813 1.269754 1.332309 1.261412 1.332257 1.454130 1.361845 1.501795 1.317604 1.498522 1.524970 1.521794 1.280835 1.583752 1.624179 1.959743 1.470895 1.525948 1.625071 1.829437 1.876305 1.650579 1.755525 1.987943 2.164729 1.953237 1.885268 1.672677 1.895826 1.665226 1.901367 2.077933 1.658651 1.900139 1.957200 2.069578 1.940483 1.777204 1.991491 2.015047 2.174513 1.973924 2.029102 2.081232 1.979091 1.984290 1.838366 2.857214 1.942545 2.312167 1.905079 2.577777 2.415735 2.266533 2.536818 2.617382 2.744558 2.223404 3.061740 2.276388 2.305150 2.182581 2.342844 2.394729 2.058653 2.282348 2.695924 2.288075 2.565301 2.434035 2.509921 2.558243 2.610912 2.620150 2.955349 2.684512 2.758695 2.769429 2.715700 2.895622 2.943155 2.960837 2.963471 3.006002 2.874776 2.917439 2.843850 2.982576 2.808466 2.866056 2.925670 2.910051 2.741907 2.717294 2.833715 2.829040 2.943637 2.902533 2.824944 2.870884 2.828484 2.774524 2.805949 2.735149 2.740654 2.824445 2.761119 2.848019 3.011962 3.617995 2.996987 4.849632 5.049464 5.213446 5.408113 57.410940 57.408095 57.395818 57.401439 57.409830 57.406366 57.408307 57.409172 57.401079 57.395528 57.385977 57.395817 57.395771 57.397056 57.382331 57.383250 80.073509 105.852899 105.845283 105.842250 105.841109</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.684719388923D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6042.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T01:13:20.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.314247 -0.446505 -0.262758 -0.195412 -0.434469 0.052778 0.382292 0.180741 0.089897 -0.493780 -0.365357 -0.334532 0.512762 -0.836267 -0.378980 -0.412318 0.134019 -0.229175 -0.237247 -0.236995 -0.124988 0.224681 0.237618 0.245215 0.280335 0.260735 0.235835 0.239877 0.376445 0.234404 0.252014 0.230852 0.238205 0.235387 0.270751 0.388188</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-10.05374 -9.99566 -9.98478 -9.97638 -9.96556 -9.94510 -9.94289 -9.92845 -9.92482 -9.92117 -9.91666 -9.91565 -9.91524 -9.91359 -9.91325 -9.90679 -1.03077 -0.96576 -0.95232 -0.94709 -0.86781 -0.79686 -0.78620 -0.73478 -0.71405 -0.68596 -0.68298 -0.66367 -0.63197 -0.60365 -0.58407 -0.56337 -0.55515 -0.54577 -0.53503 -0.49575 -0.48093 -0.47068 -0.45569 -0.44398 -0.43993 -0.43202 -0.42506 -0.41622 -0.41387 -0.40427 -0.39723 -0.38409 -0.38132 -0.37664 -0.37435 -0.36769 -0.35472 -0.35385 -0.34638 -0.34335 -0.33374 -0.32898 -0.32118 -0.30728 -0.30084 -0.28984 -0.27888 -0.25274 -0.24217 -0.24007 -0.23344 -0.23320 -0.20911 -0.20342</array>
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                               size="240">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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.97305746e-02 2.21295179e+00 -5.56148410e-01</array>
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8052</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3032 2.2237 1.8280</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.7385 -11.2337 -8.5048 -0.3032 2.2237 1.8280</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.1203 99.9123 8.9424 11.8667 -25.7334 3.8640 -14.7588 -6.8740 -2.8182 -2.6899</array>
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                  </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">-973.1400941</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.312E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.474E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.6751085,-8.3519957,-6.3231128,-0.2254144,1.6532425,1.3590463</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0997306 2.2129518 -0.5561484</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                  <atom elementType="O"
                        id="a1"
                        x3="0.62336138"
                        y3="0.55477381"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023492 0.000023904 0.000062970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006812 0.000008041 -0.000001445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018966 -0.000031962 0.000005645</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000022492 0.000002260 -0.000000431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003394 -0.000058819 -0.000022035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000032147 0.000011068 0.000008115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000030288 -0.000000296 0.000000366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007452 0.000031604 0.000010501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000032074 -0.000026016 -0.000049694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000025497 0.000022035 0.000006924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014570 -0.000027329 -0.000006265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016242 -0.000009913 -0.000006927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002376 -0.000001550 0.000005285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003780 0.000005481 -0.000011286</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004176 0.000009141 -0.000000781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006477 -0.000001182 -0.000000300</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002688 0.000004111 0.000001057</array>
                     </property>
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                     </property>
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                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.17549999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15NO4/c1-11-7-8-13(16(19)20)14(17-10-18)15(11)21-9-12-5-3-2-4-6-12/h2-8,10,17,19H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,18,19,15,16,11,12,10,21,7,13,9,8,6,17,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36OOO1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s8;s1;s7;s9s11;s10;s7;s13;s13;s2s3s9;s15;s16;s18s19;s4s5;s10;s10;s11;s12;s14;s14;s14;s5;s15;s16;s18;s19;s20;s21;s2;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258583</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.62336"
                        y3="0.55477"
                        z3="0.45261"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.37427"
                        y3="-0.49942"
                        z3="-0.48581"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.82696"
                        y3="-2.21282"
                        z3="-0.53272"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.07342"
                        y3="-3.42953"
                        z3="0.55387"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.28354"
                        y3="-1.6010"
                        z3="0.09209"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.75814"
                        y3="0.83282"
                        z3="0.27103"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.18433"
                        y3="2.18327"
                        z3="0.30954"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.68164"
                        y3="-0.24778"
                        z3="0.09392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.06827"
                        y3="0.08145"
                        z3="-0.12412"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.39986"
                        y3="0.4824"
                        z3="-0.84522"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.56563"
                        y3="2.47113"
                        z3="0.13945"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.48395"
                        y3="1.44041"
                        z3="-0.0928"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.84328"
                        y3="0.20838"
                        z3="-0.50808"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1798"
                        y3="3.29696"
                        z3="0.52404"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.74327"
                        y3="1.28238"
                        z3="-0.29239"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.31479"
                        y3="-1.12376"
                        z3="-0.38479"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.06317"
                        y3="-0.97535"
                        z3="-0.38675"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.09207"
                        y3="1.03282"
                        z3="0.04333"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.66314"
                        y3="-1.37588"
                        z3="-0.04867"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.55435"
                        y3="-0.29856"
                        z3="0.16573"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.13197"
                        y3="-2.18834"
                        z3="0.63682"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.2751"
                        y3="1.45014"
                        z3="-1.36771"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.95811"
                        y3="-0.3227"
                        z3="-1.46386"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.90513"
                        y3="3.51151"
                        z3="0.17995"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.54305"
                        y3="1.65896"
                        z3="-0.24871"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.71701"
                        y3="2.92275"
                        z3="1.04341"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.14485"
                        y3="3.73181"
                        z3="-0.44193"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6248"
                        y3="4.1166"
                        z3="1.11416"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.01536"
                        y3="-2.2622"
                        z3="-0.23769"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.38435"
                        y3="2.31492"
                        z3="-0.38648"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.62881"
                        y3="-1.96419"
                        z3="-0.5465"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.78037"
                        y3="1.86941"
                        z3="0.20692"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.01675"
                        y3="-2.40828"
                        z3="0.04517"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.6009"
                        y3="-0.49483"
                        z3="0.42447"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.55066"
                        y3="-1.48212"
                        z3="1.13875"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.97424"
                        y3="-1.27052"
                        z3="-0.67254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C16H15NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.17549999999983</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/C16H15NO4/c1-11-7-8-13(16(19)20)14(17-10-18)15(11)21-9-12-5-3-2-4-6-12/h2-8,10,17,19H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,18,19,15,16,11,12,10,21,7,13,9,8,6,17,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36OOO1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s8;s1;s7;s9s11;s10;s7;s13;s13;s2s3s9;s15;s16;s18s19;s4s5;s10;s10;s11;s12;s14;s14;s14;s5;s15;s16;s18;s19;s20;s21;s2;/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-29674.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=000258583-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258583</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="36">0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000069 0.000026 0.047767 0.013912</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.472465e-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">1581.8127768405</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="0.623361"
                                 y3="0.554774"
                                 z3="0.452606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.374275"
                                 y3="-0.499416"
                                 z3="-0.485805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.826957"
                                 y3="-2.212823"
                                 z3="-0.532717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.073423"
                                 y3="-3.429533"
                                 z3="0.553872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.283541"
                                 y3="-1.601003"
                                 z3="0.092087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.75814"
                                 y3="0.832823"
                                 z3="0.271033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.184327"
                                 y3="2.183269"
                                 z3="0.30954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.681643"
                                 y3="-0.247777"
                                 z3="0.093921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.068272"
                                 y3="0.081447"
                                 z3="-0.124118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.399858"
                                 y3="0.482402"
                                 z3="-0.84522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.565627"
                                 y3="2.47113"
                                 z3="0.139447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.483945"
                                 y3="1.440405"
                                 z3="-0.092798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.843282"
                                 y3="0.208382"
                                 z3="-0.50808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.179797"
                                 y3="3.296963"
                                 z3="0.52404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.743272"
                                 y3="1.282379"
                                 z3="-0.292387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.314785"
                                 y3="-1.123763"
                                 z3="-0.384788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.063172"
                                 y3="-0.975345"
                                 z3="-0.386745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.092074"
                                 y3="1.032819"
                                 z3="0.043333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.663144"
                                 y3="-1.37588"
                                 z3="-0.048671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.554352"
                                 y3="-0.298561"
                                 z3="0.16573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.131965"
                                 y3="-2.188344"
                                 z3="0.636815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.275099"
                                 y3="1.450141"
                                 z3="-1.367709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.958112"
                                 y3="-0.322702"
                                 z3="-1.463855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.905131"
                                 y3="3.51151"
                                 z3="0.179953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.543055"
                                 y3="1.658963"
                                 z3="-0.248714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.717011"
                                 y3="2.922749"
                                 z3="1.043407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.144848"
                                 y3="3.731808"
                                 z3="-0.441925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.624804"
                                 y3="4.116605"
                                 z3="1.114158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.015356"
                                 y3="-2.262204"
                                 z3="-0.237688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.384348"
                                 y3="2.314917"
                                 z3="-0.386482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.628808"
                                 y3="-1.96419"
                                 z3="-0.546502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.780365"
                                 y3="1.869405"
                                 z3="0.206917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.016746"
                                 y3="-2.408283"
                                 z3="0.045168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.600898"
                                 y3="-0.49483"
                                 z3="0.424471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.550659"
                                 y3="-1.482119"
                                 z3="1.138745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.974235"
                                 y3="-1.270519"
                                 z3="-0.672536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17549999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO4/c1-11-7-8-13(16(19)20)14(17-10-18)15(11)21-9-12-5-3-2-4-6-12/h2-8,10,17,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,18,19,15,16,11,12,10,21,7,13,9,8,6,17,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36OOO1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s8;s1;s7;s9s11;s10;s7;s13;s13;s2s3s9;s15;s16;s18s19;s4s5;s10;s10;s11;s12;s14;s14;s14;s5;s15;s16;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.161458 0.000000 5.332521 2.309146 0.000000 4.023355 6.272474 4.227768 0.000000 2.900625 4.275694 2.689548 2.323385 0.000000 1.420854 4.863781 4.397683 4.351916 2.496313 0.000000 2.437253 5.038357 5.197934 5.757185 3.791813 1.416624 0.000000 2.466939 3.746323 2.975979 3.662702 1.410571 1.432453 2.490743 0.000000 3.766272 2.405383 2.450761 4.759926 2.462244 2.461183 2.855690 1.441759 0.000000 1.514113 6.854343 5.889099 4.361207 3.524167 2.454745 3.302186 3.303149 4.543670 0.000000 3.733649 4.135648 4.897160 6.477203 4.269456 2.443026 1.421191 2.859363 2.456156 4.544192 0.000000 4.236953 2.736916 3.695573 6.065422 3.758473 2.816299 2.449891 2.476513 1.421454 5.033432 1.399871 0.000000 2.443554 8.248013 7.096121 4.694069 4.545849 3.737270 4.559640 4.587530 5.925370 1.507390 5.898781 6.459423 0.000000 2.858280 6.512671 6.691506 6.731327 5.039336 2.543714 1.515059 3.873722 4.370691 3.505986 2.553840 3.839882 4.443378 0.000000 3.289114 9.292032 8.341616 6.032086 5.807802 4.558756 5.045310 5.649807 6.918648 2.537159 6.434424 7.231699 1.417736 4.485039 0.000000 3.280622 8.712048 7.225816 4.087063 4.647555 4.565857 5.626772 5.095175 6.501069 2.541399 6.912114 7.272066 1.418494 5.707967 2.445743 0.000000 5.000936 1.398325 1.268250 4.900940 2.889131 3.824314 4.330058 2.536154 1.474994 5.672735 3.794431 2.501551 7.008212 5.844891 8.126918 7.379450 0.000000 4.512807 10.591137 9.508688 6.734990 6.898396 5.858059 6.386518 6.893891 8.217323 3.837310 7.792199 8.586778 2.457808 5.757608 1.412181 2.827170 9.382762 0.000000 4.505391 10.085091 8.544974 5.064197 5.952609 5.862670 6.854836 6.445872 7.867928 3.838846 8.190849 8.620236 2.456184 6.754076 2.823456 1.412306 8.742043 2.448321 0.000000 5.012499 10.949873 9.600062 6.324099 6.961218 6.413944 7.182615 7.236529 8.635859 4.346463 8.579390 9.207695 2.839174 6.777658 2.447295 2.449426 9.657123 1.414657 1.414509 0.000000 2.851166 5.620905 3.875741 1.260799 1.402792 3.106983 4.508389 2.542054 3.788518 3.416986 5.280226 4.993588 3.988380 5.486675 5.284581 3.749279 4.239508 6.165930 4.911523 6.010607 0.000000 2.130726 6.985177 6.336047 5.380308 4.241123 2.683397 3.065847 3.709665 4.720669 1.106833 4.250308 4.926864 2.177183 3.017646 2.697469 3.428037 5.944948 4.090782 4.604900 4.870462 4.385946 0.000000 2.134208 6.409909 5.228428 3.808713 3.013307 2.700110 3.743643 3.066038 4.262628 1.107267 4.774182 4.971943 2.179317 4.283519 3.421365 2.712931 5.176814 4.604204 4.103558 4.876633 3.013586 1.803524 0.000000 4.611603 4.756830 5.841716 7.562386 5.364239 3.434127 2.177655 3.954309 3.447377 5.362780 1.095123 2.167693 6.665455 2.755335 7.028043 7.777663 4.668412 8.373641 9.012083 9.277914 6.355117 4.911092 5.685766 0.000000 5.329441 2.325024 3.947680 6.917283 4.622549 3.908737 3.444938 3.455537 2.163115 6.087555 2.172672 1.092608 7.531894 4.724216 8.294995 8.337130 2.681216 9.659868 9.695586 10.293750 5.919768 5.928463 5.972135 2.509677 0.000000 2.442360 7.152165 7.036044 6.403541 5.037018 2.672157 2.168058 4.087456 4.874882 3.160457 3.434649 4.597427 3.780996 1.101836 3.692345 5.016217 6.331715 4.869616 5.936566 5.877672 5.197052 2.879847 4.108217 3.769895 5.561926 0.000000 3.335072 6.954560 7.149973 7.230596 5.546561 3.118944 2.174714 4.411383 4.873426 3.506613 3.045321 4.305875 4.438519 1.107959 4.355539 5.798994 6.314093 5.656418 6.830675 6.773172 6.023994 2.709345 4.259670 3.120518 5.129371 1.785541 0.000000 3.831737 6.813590 7.282008 7.599055 5.845477 3.392914 2.167548 4.604956 4.877127 4.598462 2.724783 4.097984 5.471150 1.103668 5.393635 6.725225 6.324796 6.583244 7.712455 7.653442 6.342171 4.108446 5.372078 2.537473 4.821837 1.797433 1.778153 0.000000 3.921058 3.801489 1.836131 2.520361 1.039948 3.379139 4.555469 2.068634 2.571815 4.423307 4.780113 3.985858 5.457405 5.903714 6.762312 5.452347 2.423174 7.839114 6.739708 7.830653 2.077829 5.087784 3.755884 5.856782 4.665290 5.999231 6.374667 6.667108 0.000000 3.380121 9.200207 8.516145 6.696656 6.111681 4.448498 4.623264 5.697583 6.833266 2.739845 5.975216 6.929969 2.178309 3.807439 1.097185 3.439384 8.141952 2.178266 3.920640 3.441529 5.804391 2.481849 3.742244 6.427303 7.955688 3.086864 3.536243 4.644491 7.080182 0.000000 3.371233 8.136251 6.460566 3.144526 3.980725 4.468004 5.698616 4.683610 6.067929 2.754154 6.864746 7.011623 2.183471 6.059212 3.441920 1.096829 6.766530 3.923984 2.175423 3.440989 3.012034 3.763584 2.515401 7.818920 8.040618 5.483152 6.214933 7.093649 4.663951 4.348241 0.000000 5.327599 11.424411 10.464812 7.795403 7.871193 6.620473 6.972516 7.757370 9.033535 4.713768 8.367927 9.279079 3.449156 6.136939 2.177993 3.922787 10.263540 1.095619 3.441712 2.180104 7.183717 4.790893 5.554362 8.839405 10.335613 5.238970 5.970644 6.848298 8.834089 2.508286 5.019602 0.000000 5.314842 10.578233 8.864719 5.073280 6.351970 6.626092 7.720463 7.038365 8.461379 4.714947 9.017202 9.332373 3.446297 7.731960 3.918758 2.175207 9.202433 3.441927 1.095306 2.180478 5.187258 5.557300 4.806174 9.890311 10.393202 6.921279 7.853239 8.691605 7.039304 5.015941 2.499908 4.348321 0.000000 6.069053 12.009721 10.611685 7.158013 7.968593 7.479415 8.233781 8.292815 9.701850 5.442234 9.638638 10.281866 3.934951 7.769519 3.440695 3.442237 10.705669 2.180717 2.180597 1.095777 6.945828 5.946340 5.952851 10.318679 11.370123 6.832500 7.765030 8.599522 8.820538 4.347242 4.345032 2.512013 2.512909 0.000000 2.150583 6.221713 4.742493 2.088600 2.115163 2.797291 4.139182 2.756525 4.139592 2.918321 5.132057 5.131849 3.290281 4.873505 4.459077 3.176470 4.885834 5.305591 4.281796 5.233021 1.103024 3.924955 2.878158 6.148016 6.143074 4.409039 5.463354 5.720842 3.014554 4.977308 2.718668 6.280990 4.690376 6.171735 0.000000 6.937284 0.994696 2.349104 6.537552 4.764082 5.702808 5.986346 4.478817 3.251645 7.581543 5.126194 3.726493 8.942192 7.474570 10.054439 9.294634 1.954729 11.326122 10.656179 11.599815 6.057138 7.774194 7.041447 5.745776 3.287821 8.080887 7.906936 7.799346 4.104297 10.025979 8.631884 12.198491 11.072997 12.646703 6.774936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15NO4</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="-0.707252"
                                 y3="0.558145"
                                 z3="-0.453285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.33232"
                                 y3="-0.344488"
                                 z3="0.366707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.834993"
                                 y3="-2.102071"
                                 z3="0.399383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.04672"
                                 y3="-3.405599"
                                 z3="-0.652825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.265427"
                                 y3="-1.549628"
                                 z3="-0.17141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.66863"
                                 y3="0.871527"
                                 z3="-0.287254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.055814"
                                 y3="2.234132"
                                 z3="-0.302061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.625062"
                                 y3="-0.185857"
                                 z3="-0.149053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.005221"
                                 y3="0.178009"
                                 z3="0.054501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.460054"
                                 y3="0.434996"
                                 z3="0.854637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.43103"
                                 y3="2.557566"
                                 z3="-0.147282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.381773"
                                 y3="1.548661"
                                 z3="0.047236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.900485"
                                 y3="0.1273"
                                 z3="0.534163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.016851"
                                 y3="3.323094"
                                 z3="-0.475617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.833862"
                                 y3="1.179608"
                                 z3="0.356876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.336126"
                                 y3="-1.214745"
                                 z3="0.388356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.033739"
                                 y3="-0.855426"
                                 z3="0.277598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.180389"
                                 y3="0.899031"
                                 z3="0.036883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.682145"
                                 y3="-1.497856"
                                 z3="0.067901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.606817"
                                 y3="-0.442005"
                                 z3="-0.108157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.122141"
                                 y3="-2.157516"
                                 z3="-0.711036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.354147"
                                 y3="1.394153"
                                 z3="1.396744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.985679"
                                 y3="-0.370586"
                                 z3="1.447973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.740303"
                                 y3="3.607871"
                                 z3="-0.169701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.436697"
                                 y3="1.793934"
                                 z3="0.191352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.877407"
                                 y3="2.934922"
                                 z3="-0.989102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.304097"
                                 y3="3.727073"
                                 z3="0.504876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.428813"
                                 y3="4.167941"
                                 z3="-1.054067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.020925"
                                 y3="-2.196735"
                                 z3="0.13185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.502756"
                                 y3="2.219665"
                                 z3="0.468526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.624129"
                                 y3="-2.038567"
                                 z3="0.520306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.894621"
                                 y3="1.71899"
                                 z3="-0.096986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.007932"
                                 y3="-2.537631"
                                 z3="-0.043573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.651495"
                                 y3="-0.662377"
                                 z3="-0.354755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.588281"
                                 y3="-1.460212"
                                 z3="-1.186146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.956797"
                                 y3="-1.102043"
                                 z3="0.526578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.17549999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO4/c1-11-7-8-13(16(19)20)14(17-10-18)15(11)21-9-12-5-3-2-4-6-12/h2-8,10,17,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,20,18,19,15,16,11,12,10,21,7,13,9,8,6,17,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:36OOO1O1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s8;s1;s7;s9s11;s10;s7;s13;s13;s2s3s9;s15;s16;s18s19;s4s5;s10;s10;s11;s12;s14;s14;s14;s5;s15;s16;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5714150 0.1725370 0.1362503</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= 12246 NPrTT= 63321 LenC2= 10585 LenP2D= 33949.</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= 240 RedAO= T EigKep= 3.76D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36.</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">-972.759717232956</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.233328478900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.526388754056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-972.728042688093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.494714209193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.068267353679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.340224665586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.100157674875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031890321196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.136134170879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035976496004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.139469247005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003335076126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140183551745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000714304740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140223513261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039961516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140229585207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006071946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140091216171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000138369036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140090797901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000418270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140091526525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000728624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140091570888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140091624530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140091626651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140091626722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.140091626770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-973.140091627</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.684719898852e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.434871560967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.911446702615e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=425390998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194698 IEndB=      194698 NGot=   939524096 MDV=   521131739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131739 LenY=   521073698</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523492 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=425207055.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 6.43D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.84D+02 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.82D-01 8.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.40D-04 1.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 9.81D-08 3.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 9.82D-12 3.75D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.40D-15 2.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 532 with 111 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 203.81 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">281.519 8.949 238.584 20.439 0.361 91.327</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">479.742 32.334 537.782 53.526 0.501 149.755</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">PT3066.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T01:26:15.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.82298 -18.79125 -18.78057 -18.74557 -14.04023 -10.05373 -9.99566 -9.98478 -9.97639 -9.96556 -9.94509 -9.94290 -9.92846 -9.92481 -9.92117 -9.91666 -9.91565 -9.91523 -9.91358 -9.91324 -9.90679 -1.03076 -0.96576 -0.95232 -0.94709 -0.86781 -0.79687 -0.78620 -0.73478 -0.71404 -0.68596 -0.68298 -0.66367 -0.63197 -0.60365 -0.58408 -0.56337 -0.55515 -0.54577 -0.53503 -0.49575 -0.48093 -0.47068 -0.45569 -0.44398 -0.43992 -0.43201 -0.42506 -0.41621 -0.41387 -0.40427 -0.39723 -0.38409 -0.38132 -0.37664 -0.37435 -0.36769 -0.35472 -0.35385 -0.34638 -0.34335 -0.33374 -0.32897 -0.32118 -0.30728 -0.30084 -0.28984 -0.27888 -0.25274 -0.24217 -0.24006 -0.23344 -0.23320 -0.20912 -0.20342</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.10268 -0.06704 -0.05507 -0.04597 -0.01944 -0.01189 0.02854 0.04395 0.06815 0.08292 0.08620 0.09146 0.09640 0.10804 0.11443 0.12215 0.12366 0.12519 0.13328 0.13483 0.13846 0.14192 0.14684 0.15656 0.16704 0.17042 0.17279 0.17623 0.18573 0.19677 0.20913 0.21254 0.21552 0.22596 0.23256 0.24154 0.24913 0.25483 0.25876 0.26761 0.27147 0.27817 0.28459 0.28993 0.29681 0.30296 0.30780 0.31643 0.32462 0.32854 0.33445 0.34127 0.34351 0.35524 0.35694 0.36048 0.36549 0.37065 0.37400 0.38197 0.38757 0.39757 0.39823 0.40227 0.40675 0.41068 0.41182 0.42034 0.42554 0.43413 0.44103 0.45778 0.45813 0.47077 0.47154 0.48643 0.49223 0.50533 0.52053 0.53811 0.54548 0.55445 0.55938 0.58533 0.59665 0.60880 0.61295 0.61719 0.62777 0.64151 0.65539 0.65751 0.67142 0.67802 0.69455 0.70532 0.72480 0.72663 0.74522 0.75511 0.77073 0.78546 0.80450 0.81957 0.83442 0.86959 0.87901 0.89618 0.90653 0.92521 0.93265 0.94024 0.95251 0.96371 0.97514 0.98122 0.99777 1.01784 1.03016 1.04003 1.06443 1.07928 1.08969 1.10477 1.11317 1.13765 1.14682 1.15700 1.17922 1.18648 1.20382 1.23441 1.25528 1.26885 1.28214 1.33603 1.36908 1.40965 1.47412 1.49453 1.59313 1.64363 1.71132 1.75989 22.25063 22.31075 22.42829 22.49296 22.51899 22.54655 22.56126 22.58932 22.60255 22.62557 22.65428 22.66447 22.68101 22.69108 22.77007 22.77443 31.50080 41.45074 41.52459 41.53478 41.55759</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.313053 -0.434536 -0.296438 -0.232295 -0.411352 0.066868 0.366625 0.219401 0.093210 -0.462262 -0.379642 -0.338276 0.504439 -0.815631 -0.395334 -0.386545 0.138965 -0.224519 -0.232614 -0.229951 -0.134401 0.215038 0.229120 0.242712 0.279568 0.268487 0.230263 0.233272 0.380941 0.227371 0.252821 0.228342 0.235082 0.232251 0.251082 0.390990</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.313053 -0.043546 -0.296438 -0.232295 -0.030411 0.066868 0.366625 0.219401 0.093210 -0.018104 -0.136929 -0.058708 0.504439 -0.083609 -0.167962 -0.133724 0.138965 0.003824 0.002468 0.002300 0.116681</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.63666304e-02 2.20217933e+00 6.04131890e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.81518989e+02 8.94949112e+00 2.38583545e+02 2.04390845e+01 3.60773305e-01 9.13274867e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.9633 -0.0008 -0.0005 -0.0005 5.8178 8.2460 21.9833 25.3418 36.5508</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">21.9021 25.2914 36.5475 58.8435 68.9534 80.6587 104.1244 115.6068 117.9162 137.1155 179.2195 198.4555 222.2231 257.8595 282.8056 312.9083 339.4786 343.0012 352.3800 360.0171 366.7304 403.5159 440.3043 479.4985 536.9015 538.5784 568.7886 576.0592 591.5391 602.1551 616.8504 629.4855 698.7811 706.7145 719.4054 726.3231 758.5829 771.4251 826.1710 834.4338 852.7820 856.9541 916.1083 921.5787 934.8334 959.3251 968.7004 976.8037 980.4558 991.0203 1000.3856 1006.5543 1026.6502 1045.4572 1050.0864 1064.9386 1091.9238 1162.3477 1174.1029 1174.6320 1178.0117 1190.1140 1191.9775 1229.2181 1236.6319 1286.4411 1324.0451 1329.3857 1350.0671 1362.4946 1374.6541 1386.2729 1393.5979 1422.9756 1439.9819 1441.6938 1467.2002 1476.1199 1485.1232 1487.1757 1494.3421 1569.6693 1594.9675 1595.9693 1604.2563 1616.4718 1640.2391 2978.0964 2983.2893 3043.0787 3059.6729 3061.7507 3107.2520 3119.3043 3127.5757 3137.3050 3143.0378 3150.5697 3166.6879 3184.1497 3254.6818 3530.7758</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.0689 4.7899 5.7991 4.1773 7.8101 5.5364 2.6909 2.1942 1.8480 6.7156 4.1178 5.0839 3.3621 4.6204 4.7015 2.7390 3.3563 5.5587 5.4632 6.9009 5.4653 2.8237 6.9267 3.7206 4.1401 3.0540 4.7737 3.8206 3.5197 1.8319 6.3442 4.9089 4.2458 2.0215 5.4593 4.9409 2.3066 4.1429 5.0400 1.5349 3.0625 1.3429 3.3338 1.5970 1.5225 1.6013 1.9769 1.3400 1.3910 5.9882 1.3367 1.4259 2.1904 1.5552 2.7597 2.7030 1.5252 3.9627 1.1292 1.3153 2.8120 1.0987 1.1176 2.5277 2.2568 2.5762 2.5692 1.2690 1.2840 1.4494 4.9149 8.4350 1.2508 3.3175 2.2658 2.1994 1.2133 1.1612 1.2480 2.3794 2.0454 4.5028 6.8032 6.5047 6.6464 6.1180 3.2351 1.0417 1.0559 1.1089 1.0920 1.0919 1.0998 1.0874 1.0870 1.0917 1.0901 1.0961 1.1015 1.0950 1.0787 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0014 0.0018 0.0046 0.0085 0.0219 0.0212 0.0172 0.0173 0.0151 0.0744 0.0779 0.1180 0.0978 0.1810 0.2215 0.1580 0.2279 0.3853 0.3997 0.5270 0.4331 0.2709 0.7912 0.5040 0.7031 0.5219 0.9099 0.7470 0.7257 0.3914 1.4223 1.1461 1.2215 0.5948 1.6647 1.5357 0.7821 1.4526 2.0269 0.6297 1.3122 0.5811 1.6485 0.7992 0.7839 0.8683 1.0930 0.7533 0.7878 3.4651 0.7881 0.8512 1.3602 1.0015 1.7929 1.8061 1.0714 3.1544 0.9172 1.0692 2.2991 0.9169 0.9356 2.2503 2.0334 2.5120 2.6537 1.3213 1.3789 1.5853 5.4721 9.5506 1.4312 3.9579 2.7681 2.6934 1.5388 1.4907 1.6217 3.1005 2.6911 6.5366 10.1969 9.7617 10.0783 9.4188 5.1281 5.4434 5.5368 6.0500 6.0232 6.0308 6.2564 6.2338 6.2648 6.3311 6.3448 6.4102 6.5081 6.5411 6.7324 7.8160</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.5605 0.5603 1.7749 2.0795 0.3213 0.1412 0.0942 1.2126 1.2241 1.6196 2.6417 3.4388 2.2759 2.7131 1.1301 4.9921 5.5348 4.3723 10.5856 8.4258 9.3525 0.0824 22.8041 13.4210 16.8305 15.1691 18.0115 5.5304 28.5980 101.5162 0.0215 34.2222 18.7785 26.2224 37.9600 28.1808 85.5724 1.4056 45.5653 17.6973 14.2305 2.4703 127.0252 194.3763 1.8273 1.6446 8.4453 0.8844 0.8379 0.0554 1.6797 27.0937 3.7673 14.8283 96.3520 215.8473 8.0360 104.5762 9.0465 21.6860 273.7499 5.1050 2.1511 12.7087 26.1179 24.0663 186.6104 0.9794 16.1512 50.1117 8.7343 0.4957 18.3050 158.1087 3.2666 7.5804 18.5621 16.9710 6.1887 7.7448 100.6016 8.8280 306.7029 118.0200 291.0857 0.7786 141.0662 15.3257 36.0748 18.8947 17.8601 19.4377 8.0080 7.4243 0.9178 12.7547 10.0393 30.4013 22.9579 2.3293 187.1352 72.7880</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 7 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</array>
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            </molecule>
         </module>
      </module>
   </module>
</module>
