<?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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.5020"
                        y3="-0.5275"
                        z3="1.0379"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.7609"
                        y3="0.8810"
                        z3="0.4026"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.9535"
                        y3="-0.9649"
                        z3="-0.9505"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.3584"
                        y3="-0.8480"
                        z3="0.7312"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5908"
                        y3="-2.0835"
                        z3="-0.4506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.7540"
                        y3="-1.1453"
                        z3="-0.9312"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7499"
                        y3="-2.1367"
                        z3="0.5355"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.5502"
                        y3="-1.1778"
                        z3="-0.0052"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.8347"
                        y3="-0.2006"
                        z3="-0.4754"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8130"
                        y3="1.1193"
                        z3="-0.9031"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8368"
                        y3="-0.6637"
                        z3="0.3655"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8138"
                        y3="1.9944"
                        z3="-0.4810"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.8376"
                        y3="0.2115"
                        z3="0.7876"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4097"
                        y3="-0.3678"
                        z3="-0.0273"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.8261"
                        y3="1.5405"
                        z3="0.3644"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.8438"
                        y3="1.5014"
                        z3="-0.2995"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.1012"
                        y3="2.8678"
                        z3="0.2990"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.1855"
                        y3="-3.0927"
                        z3="-0.5815"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.9420"
                        y3="-1.7204"
                        z3="-1.4232"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.1568"
                        y3="-2.1623"
                        z3="-1.0079"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.4110"
                        y3="-0.8590"
                        z3="-1.9327"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.4050"
                        y3="-2.4815"
                        z3="1.5162"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.5092"
                        y3="-2.8392"
                        z3="0.1752"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.9915"
                        y3="-0.2509"
                        z3="1.4662"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.0278"
                        y3="1.4833"
                        z3="-1.5597"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.8536"
                        y3="-1.6963"
                        z3="0.7026"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.8045"
                        y3="3.0294"
                        z3="-0.8099"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.6255"
                        y3="-0.1417"
                        z3="1.4463"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.6053"
                        y3="2.2220"
                        z3="0.6933"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.7422"
                        y3="0.8811"
                        z3="-0.2061"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.5806"
                        y3="1.6045"
                        z3="-1.3581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.9246"
                        y3="3.3713"
                        z3="-0.2151"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.3477"
                        y3="2.7824"
                        z3="1.3625"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.2054"
                        y3="3.4938"
                        z3="0.2297"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1439999999999</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/C13H17NO3/c1-2-17-13(16)14-9-8-12(15)10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,12,13,10,11,5,7,6,9,8,14,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s5s6;s6;s9;s9;s10;s11;s2s3s4;s12s13;s2;s16;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/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-13288.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=000116108.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000116108</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">8 14 16 14 7 14 24 7 8 18 19 8 9 20 21 22 23 10 11 12 25 13 26 15 27 15 28 29 17 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2302 1.3666 1.432 1.2266 1.4385 1.3824 1.0156 1.5227 1.5233 1.0954 1.096 1.5191 1.506 1.0965 1.0966 1.0953 1.0954 1.3876 1.3877 1.3948 1.0864 1.3949 1.0864 1.3948 1.086 1.3948 1.086 1.0862 1.5138 1.0957 1.0957 1.0935 1.095 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">14 7 7 14 7 7 7 8 8 18 8 8 8 9 9 20 4 4 4 5 5 22 1 1 5 6 6 10 9 9 12 9 9 13 10 10 15 11 11 15 2 2 3 12 12 13 2 2 2 17 17 30 16 16 16 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">16 14 24 24 8 18 19 18 19 19 9 20 21 20 21 21 5 22 23 22 23 23 5 6 6 10 11 11 12 25 25 13 26 26 15 27 27 15 28 28 3 4 4 13 29 29 17 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">115.8492 123.9328 118.1873 117.8787 113.6766 109.0773 110.0196 107.7924 107.6088 108.5272 113.4267 108.2936 108.3257 109.8373 109.6985 107.0463 112.2588 107.0625 109.0302 110.5572 109.697 108.1139 122.2001 122.454 115.3433 119.4822 119.488 121.0298 119.4897 121.0848 119.4254 119.4775 121.0907 119.4317 119.9994 120.0073 119.9932 120.0066 120.0004 119.993 124.5869 109.8916 125.5215 119.997 120.0002 120.0028 109.0147 109.4501 109.4399 109.7476 109.7488 109.4253 110.9634 110.6016 110.6029 108.8446 108.8446 106.8696</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">16 16 14 14 14 14 14 14 24 24 24 7 7 24 24 8 8 8 18 18 18 19 19 19 7 7 18 18 19 19 9 9 20 20 21 21 8 8 20 20 21 21 6 6 11 11 6 6 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">14 14 16 16 16 7 7 7 7 7 7 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">3 4 17 30 31 5 22 23 5 22 23 2 3 2 3 4 22 23 4 22 23 4 22 23 1 6 1 6 1 6 1 5 1 5 1 5 10 11 10 11 10 11 12 25 12 25 13 26 13 26 15 27 15 27 15 28 15 28 13 29 13 29 12 29 12 29 32 33 34 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">0.009 -179.993 179.994 59.9476 -59.9641 89.9978 -148.5018 -31.7654 -89.5935 31.9069 148.6434 -179.9947 0.0032 -0.4022 179.5957 61.2496 -58.2287 -177.3686 -178.4399 62.0818 -57.0581 -59.5026 -178.981 61.8792 -2.0698 177.3587 -123.1025 56.3261 120.0269 -60.5445 -2.6077 177.9653 119.5848 -59.8421 -124.6463 55.9267 -90.0124 90.0015 148.6569 -31.3293 31.259 -148.7272 179.9972 0.1437 -0.0169 -179.8704 -179.996 -0.1424 0.0181 179.8717 0.0058 -179.9458 179.8618 -0.0899 -0.0082 179.9539 -179.8643 0.0979 0.0038 -179.9847 179.9555 -0.0331 -0.0026 179.9859 -179.9647 0.0238 179.9929 -59.1065 59.0915 -60.1444 60.7562 178.9541 60.142 -178.9575 -60.7595</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">177</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 47379 LenC2= 7974 LenP2D= 25481.</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= 204 RedAO= T EigKep= 1.03D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 47 out of a maximum of 177</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="96">0.00094 0.00141 0.00240 0.00332 0.00534 0.00608 0.00690 0.01224 0.01607 0.01739 0.02073 0.02150 0.02157 0.02167 0.02189 0.02240 0.02261 0.02359 0.02436 0.02998 0.03924 0.04914 0.05202 0.05332 0.05556 0.05619 0.05687 0.05715 0.05817 0.06183 0.06968 0.08594 0.09701 0.09934 0.10994 0.12915 0.13183 0.13546 0.14008 0.15722 0.15904 0.15948 0.16003 0.16029 0.16039 0.16047 0.16213 0.16381 0.19122 0.21022 0.21338 0.21890 0.22033 0.22278 0.23121 0.23482 0.24253 0.24699 0.25796 0.26049 0.26655 0.27681 0.29025 0.30910 0.31210 0.33401 0.33732 0.33955 0.34060 0.34169 0.34186 0.34232 0.34250 0.34294 0.34450 0.34733 0.34992 0.35096 0.35252 0.35274 0.35312 0.35397 0.37412 0.40132 0.42859 0.42979 0.44439 0.46361 0.46615 0.46955 0.47706 0.49632 0.54241 0.56940 0.83606 0.90179</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.56795396D-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">0.00126051 0.00000055</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="167">2.38601 2.66367 2.81207 2.38351 2.76847 2.59841 1.93004 2.91831 2.88597 2.09858 2.09434 2.90397 2.89433 2.08717 2.08850 2.08807 2.08412 2.67827 2.68201 2.67204 2.07327 2.66830 2.07220 2.67111 2.07072 2.67375 2.07064 2.07036 2.88389 2.08909 2.08873 2.08899 2.08545 2.08546 2.00719 2.12689 2.06746 2.08505 1.97864 1.91724 1.93045 1.88860 1.89572 1.84813 1.92665 1.87549 1.91834 1.92911 1.91432 1.89942 1.96887 1.89848 1.87625 1.91093 1.91154 1.89628 2.12631 2.10928 2.04714 2.11209 2.09455 2.07647 2.10464 2.08887 2.08963 2.10270 2.08385 2.09664 2.09641 2.09118 2.09559 2.09858 2.09023 2.09438 2.16859 1.91113 2.20346 2.08757 2.09743 2.09819 1.86002 1.89742 1.89774 1.95981 1.96170 1.88547 1.91707 1.93525 1.93499 1.89175 1.89219 1.89145 0.00481 -3.13222 -3.10740 1.05977 -0.98895 1.77120 -2.38824 -0.33796 -1.27651 0.84724 2.89751 -3.10642 0.03985 -0.05963 3.08665 1.06186 -1.05483 -3.13241 -3.10615 1.06034 -1.01724 -1.07225 3.09424 1.01666 0.04616 -3.06292 -2.08504 1.08907 2.19946 -0.90962 -1.70029 1.40913 0.40463 -2.76913 2.46898 -0.70478 -1.98641 1.14160 2.22425 -0.93092 0.12990 -3.02527 3.13440 -0.01642 0.00625 3.13861 -3.13386 0.00446 -0.00557 3.13275 -0.00367 3.13651 -3.13603 0.00416 0.00231 -3.13981 -3.13599 0.00508 0.00031 3.14142 -3.13986 0.00124 0.00036 -3.14074 -3.14070 0.00138 -3.13690 -1.04642 1.05543 -1.06116 1.02933 3.13118 1.06908 -3.12362 -1.02177</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 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="167">0.00007 -0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00007 0.00015 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00009 -0.00002 -0.00002 -0.00010 0.00003 0.00011 -0.00008 -0.00003 0.00008 0.00001 -0.00001 0.00007 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00006 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00031 -0.00032 0.00015 0.00015 0.00016 -0.00070 -0.00071 -0.00071 -0.00007 -0.00008 -0.00008 0.00022 0.00021 -0.00042 -0.00043 0.00004 0.00005 0.00010 0.00015 0.00016 0.00021 0.00008 0.00010 0.00015 -0.00020 -0.00003 -0.00025 -0.00008 -0.00026 -0.00009 0.00034 0.00017 0.00020 0.00004 0.00037 0.00021 -0.00041 -0.00024 -0.00033 -0.00016 -0.00036 -0.00019 0.00017 0.00010 0.00000 -0.00007 -0.00018 -0.00004 -0.00001 0.00013 0.00001 0.00002 0.00009 0.00009 0.00000 0.00005 -0.00014 -0.00009 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00007 -0.00020 -0.00019 -0.00021 -0.00021 -0.00019 -0.00021 -0.00018 -0.00017 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">0.00001 -0.00004 0.00000 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00004 0.00006 0.00004 0.00004 0.00002 -0.00002 -0.00004 0.00002 -0.00002 -0.00005 0.00001 0.00004 0.00006 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00005 -0.00003 0.00027 0.00026 0.00024 -0.00036 -0.00031 -0.00032 -0.00030 -0.00025 -0.00026 0.00007 -0.00001 0.00001 -0.00007 -0.00007 -0.00008 -0.00006 -0.00015 -0.00017 -0.00014 -0.00012 -0.00014 -0.00012 0.00040 0.00020 0.00047 0.00027 0.00041 0.00021 -0.00035 -0.00015 -0.00036 -0.00016 -0.00039 -0.00019 -0.00008 -0.00006 -0.00010 -0.00009 -0.00006 -0.00005 0.00003 0.00005 0.00002 0.00003 -0.00005 0.00004 -0.00003 0.00005 0.00001 -0.00007 -0.00001 -0.00008 0.00002 0.00001 -0.00007 -0.00008 -0.00002 -0.00002 0.00006 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00010 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00010 -0.00007 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">0.00008 -0.00006 0.00005 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00009 0.00017 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00009 -0.00003 0.00007 -0.00002 -0.00004 -0.00006 0.00005 0.00005 0.00002 -0.00006 0.00005 0.00009 -0.00012 -0.00001 0.00005 -0.00004 -0.00001 0.00011 0.00005 -0.00006 -0.00006 -0.00004 0.00002 0.00002 -0.00002 -0.00003 0.00004 -0.00003 0.00005 -0.00002 -0.00001 0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00004 0.00004 -0.00007 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00026 -0.00035 0.00042 0.00041 0.00040 -0.00106 -0.00102 -0.00103 -0.00037 -0.00033 -0.00034 0.00029 0.00021 -0.00041 -0.00049 -0.00003 -0.00003 0.00004 0.00000 -0.00001 0.00007 -0.00004 -0.00004 0.00004 0.00021 0.00017 0.00023 0.00019 0.00016 0.00012 -0.00001 0.00002 -0.00016 -0.00013 -0.00002 0.00002 -0.00049 -0.00030 -0.00043 -0.00025 -0.00042 -0.00024 0.00020 0.00014 0.00002 -0.00004 -0.00023 0.00000 -0.00005 0.00018 0.00002 -0.00005 0.00008 0.00001 0.00002 0.00006 -0.00020 -0.00017 -0.00004 -0.00001 0.00003 0.00006 0.00002 -0.00002 -0.00001 -0.00005 -0.00031 -0.00027 -0.00029 -0.00030 -0.00026 -0.00029 -0.00028 -0.00024 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">2.38609 2.66361 2.81211 2.38351 2.76848 2.59843 1.93005 2.91834 2.88593 2.09858 2.09434 2.90388 2.89450 2.08717 2.08849 2.08808 2.08413 2.67828 2.68199 2.67207 2.07326 2.66833 2.07220 2.67113 2.07072 2.67376 2.07064 2.07038 2.88390 2.08909 2.08873 2.08898 2.08546 2.08548 2.00716 2.12680 2.06743 2.08512 1.97863 1.91720 1.93039 1.88865 1.89577 1.84815 1.92659 1.87553 1.91844 1.92899 1.91430 1.89947 1.96883 1.89847 1.87636 1.91098 1.91148 1.89622 2.12627 2.10929 2.04716 2.11207 2.09453 2.07651 2.10461 2.08893 2.08961 2.10269 2.08389 2.09660 2.09641 2.09119 2.09559 2.09856 2.09027 2.09435 2.16862 1.91117 2.20339 2.08758 2.09743 2.09818 1.86002 1.89742 1.89773 1.95982 1.96169 1.88548 1.91706 1.93528 1.93497 1.89177 1.89219 1.89142 0.00454 -3.13257 -3.10698 1.06018 -0.98855 1.77014 -2.38926 -0.33899 -1.27688 0.84690 2.89717 -3.10612 0.04006 -0.06003 3.08615 1.06183 -1.05487 -3.13237 -3.10615 1.06033 -1.01717 -1.07229 3.09420 1.01669 0.04637 -3.06275 -2.08481 1.08926 2.19962 -0.90950 -1.70030 1.40915 0.40447 -2.76926 2.46896 -0.70477 -1.98690 1.14130 2.22382 -0.93117 0.12948 -3.02551 3.13461 -0.01628 0.00628 3.13857 -3.13408 0.00446 -0.00562 3.13293 -0.00365 3.13646 -3.13594 0.00417 0.00233 -3.13975 -3.13619 0.00491 0.00027 3.14141 -3.13984 0.00130 0.00038 -3.14076 -3.14072 0.00133 -3.13721 -1.04669 1.05514 -1.06146 1.02906 3.13089 1.06880 -3.12387 -1.02204</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">0.000047 0.000007 0.006059 0.001261</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.546921e-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">8 14 16 14 7 14 24 7 8 18 19 8 9 20 21 22 23 10 11 12 25 13 26 15 27 15 28 29 17 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2626 1.4096 1.4881 1.2613 1.465 1.375 1.0213 1.5443 1.5272 1.1105 1.1083 1.5367 1.5316 1.1045 1.1052 1.105 1.1029 1.4173 1.4193 1.414 1.0971 1.412 1.0966 1.4135 1.0958 1.4149 1.0957 1.0956 1.5261 1.1055 1.1053 1.1054 1.1036 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">14 7 7 14 7 7 7 8 8 18 8 8 8 9 9 20 4 4 4 5 5 22 1 1 5 6 6 10 9 9 12 9 9 13 10 10 15 11 11 15 2 2 3 12 12 13 2 2 2 17 17 30 16 16 16 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">16 14 24 24 8 18 19 18 19 19 9 20 21 20 21 21 5 22 23 22 23 23 5 6 6 10 11 11 12 25 25 13 26 26 15 27 27 15 28 28 3 4 4 13 29 29 17 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">115.0034 121.8619 118.4569 119.4646 113.3679 109.8499 110.6066 108.2088 108.6167 105.8901 110.3892 107.4575 109.9131 110.5298 109.6822 108.8287 112.8079 108.775 107.5013 109.4882 109.5232 108.6486 121.8284 120.8526 117.2924 121.0136 120.009 118.9729 120.587 119.6837 119.7272 120.4756 119.3957 120.1284 120.1153 119.816 120.0687 120.2395 119.7612 119.9992 124.2509 109.4996 126.2489 119.6087 120.1737 120.2176 106.5714 108.7143 108.7328 112.2889 112.397 108.0292 109.8398 110.8816 110.8665 108.3896 108.4145 108.3719</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">16 16 14 14 14 14 14 14 24 24 24 7 7 24 24 8 8 8 18 18 18 19 19 19 7 7 18 18 19 19 9 9 20 20 21 21 8 8 20 20 21 21 6 6 11 11 6 6 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">14 14 16 16 16 7 7 7 7 7 7 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 4 17 30 31 5 22 23 5 22 23 2 3 2 3 4 22 23 4 22 23 4 22 23 1 6 1 6 1 6 1 5 1 5 1 5 10 11 10 11 10 11 12 25 12 25 13 26 13 26 15 27 15 27 15 28 15 28 13 29 13 29 12 29 12 29 32 33 34 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">0.2755 -179.4629 -178.0409 60.7203 -56.6628 101.4822 -136.836 -19.3638 -73.1388 48.543 166.0152 -177.9846 2.2835 -3.4164 176.8517 60.8403 -60.4376 -179.474 -177.9693 60.7529 -58.2835 -61.4354 177.2867 58.2503 2.645 -175.4923 -119.4638 62.3988 126.0199 -52.1174 -97.4194 80.7372 23.1837 -158.6597 141.4623 -40.3811 -113.8129 65.409 127.4402 -53.3379 7.4427 -173.3354 179.5881 -0.941 0.3583 179.8292 -179.5568 0.2554 -0.3191 179.4931 -0.2104 179.7087 -179.681 0.2381 0.1321 -179.898 -179.6787 0.2912 0.0179 179.9899 -179.901 0.0709 0.0208 -179.9512 -179.9491 0.079 -179.731 -59.9553 60.4718 -60.7997 58.976 179.4031 61.2538 -178.9705</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.5020"
                                 y3="-0.5275"
                                 z3="1.0379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.7609"
                                 y3="0.8810"
                                 z3="0.4026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.9535"
                                 y3="-0.9649"
                                 z3="-0.9505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.3584"
                                 y3="-0.8480"
                                 z3="0.7312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5908"
                                 y3="-2.0835"
                                 z3="-0.4506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.7540"
                                 y3="-1.1453"
                                 z3="-0.9312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7499"
                                 y3="-2.1367"
                                 z3="0.5355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.5502"
                                 y3="-1.1778"
                                 z3="-0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.8347"
                                 y3="-0.2006"
                                 z3="-0.4754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8130"
                                 y3="1.1193"
                                 z3="-0.9031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.8368"
                                 y3="-0.6637"
                                 z3="0.3655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.8138"
                                 y3="1.9944"
                                 z3="-0.4810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.8376"
                                 y3="0.2115"
                                 z3="0.7876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4097"
                                 y3="-0.3678"
                                 z3="-0.0273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.8261"
                                 y3="1.5405"
                                 z3="0.3644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.8438"
                                 y3="1.5014"
                                 z3="-0.2995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.1012"
                                 y3="2.8678"
                                 z3="0.2990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.1855"
                                 y3="-3.0927"
                                 z3="-0.5815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.9420"
                                 y3="-1.7204"
                                 z3="-1.4232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.1568"
                                 y3="-2.1623"
                                 z3="-1.0079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.4110"
                                 y3="-0.8590"
                                 z3="-1.9327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.4050"
                                 y3="-2.4815"
                                 z3="1.5162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.5092"
                                 y3="-2.8392"
                                 z3="0.1752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.9915"
                                 y3="-0.2509"
                                 z3="1.4662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.0278"
                                 y3="1.4833"
                                 z3="-1.5597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.8536"
                                 y3="-1.6963"
                                 z3="0.7026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.8045"
                                 y3="3.0294"
                                 z3="-0.8099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.6255"
                                 y3="-0.1417"
                                 z3="1.4463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.6053"
                                 y3="2.2220"
                                 z3="0.6933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.7422"
                                 y3="0.8811"
                                 z3="-0.2061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.5806"
                                 y3="1.6045"
                                 z3="-1.3581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.9246"
                                 y3="3.3713"
                                 z3="-0.2151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.3477"
                                 y3="2.7824"
                                 z3="1.3625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.2054"
                                 y3="3.4938"
                                 z3="0.2297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1439999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO3/c1-2-17-13(16)14-9-8-12(15)10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,12,13,10,11,5,7,6,9,8,14,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s5s6;s6;s9;s9;s10;s11;s2s3s4;s12s13;s2;s16;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.534291 0.000000 4.898626 2.296807 0.000000 2.894594 2.250428 2.320803 0.000000 2.414742 4.423318 3.578955 2.459171 0.000000 2.413822 6.024868 5.710383 4.445649 2.570853 0.000000 2.813003 3.628815 2.904680 1.438513 1.522740 3.925735 0.000000 1.230151 4.794845 4.606759 3.018444 1.523337 1.519101 2.549962 0.000000 2.799720 6.741119 6.847593 5.370596 3.908961 1.506029 5.078283 2.528823 0.000000 3.438045 6.706549 7.080371 5.769279 4.695587 2.500137 5.787155 3.347112 1.387636 0.000000 3.404638 7.753226 7.906412 6.208720 4.720751 2.500285 5.780125 3.347157 1.387724 2.415906 0.000000 4.431146 7.706912 8.325193 6.902515 6.002557 3.781953 7.003857 4.576060 2.403475 1.394837 2.789729 0.000000 4.405247 8.633114 9.038161 7.273798 6.022266 3.782032 6.998054 4.576077 2.403457 2.789547 1.394899 2.415832 0.000000 4.057284 1.366622 1.226599 1.382442 3.327012 5.299560 2.490118 4.041955 6.262690 6.457591 7.263168 7.613461 8.307684 0.000000 4.840255 8.612373 9.224281 7.580008 6.568136 4.281343 7.536236 5.080264 2.775314 2.415893 2.416033 1.394804 1.394802 8.463063 0.000000 5.872193 1.431961 2.701679 3.572007 5.564382 7.136878 4.848218 6.029922 7.866836 7.690053 8.971215 8.673525 9.827265 2.371633 9.692743 0.000000 6.593170 2.398856 4.191426 4.638633 6.739509 8.038167 6.027617 6.956848 8.543611 8.193708 9.610607 8.991577 10.299243 3.665617 10.015852 1.513772 0.000000 3.110525 5.435276 4.342985 3.388710 1.095394 2.770617 2.146852 2.130779 4.182954 5.180287 4.793302 6.471714 6.166337 4.257662 6.890385 6.548667 7.776050 0.000000 3.092759 4.248179 3.140598 2.721895 1.095963 2.800218 2.159285 2.128802 4.179902 4.736499 5.210853 6.107791 6.482565 3.141275 6.862941 5.183314 6.427791 1.778752 0.000000 3.097779 6.802232 6.226783 5.013869 2.804657 1.096549 4.200600 2.134435 2.142749 3.348205 2.637125 4.505711 4.005675 5.930239 4.766455 7.933028 8.926839 2.556136 3.157580 0.000000 3.124202 5.935468 5.454704 4.615719 2.775468 1.096640 4.209016 2.134916 2.141059 2.634265 3.347293 4.002846 4.504175 5.206820 4.764155 6.881959 7.828044 3.060060 2.556992 1.763537 0.000000 2.771919 4.254031 3.857400 2.047808 2.165555 4.213606 1.095270 2.799482 5.209993 6.050644 5.666125 7.159495 6.837628 3.296808 7.505314 5.566471 6.615019 2.502217 3.071435 4.377144 4.738911 0.000000 3.893011 3.931711 2.620344 2.072861 2.154754 4.718929 1.095381 3.486076 5.995228 6.719990 6.711239 7.985901 7.978551 2.638129 8.545420 4.951415 6.269261 2.456917 2.502541 4.861016 4.871591 1.773552 0.000000 2.545091 2.354404 3.193694 1.015563 2.999084 4.536105 2.116793 3.079675 5.202360 5.529399 5.945673 6.521845 6.878293 2.062886 7.134616 3.784689 4.556191 3.940880 3.407274 5.194518 4.847609 2.306959 2.938365 0.000000 3.622003 6.141859 6.491591 5.470094 4.561714 2.716527 5.636070 3.417781 2.159239 1.086351 3.404186 2.148165 3.875857 5.944849 3.396456 6.986223 7.496282 5.176422 4.370588 3.689380 2.450702 6.079878 6.502173 5.321493 0.000000 3.565353 8.044444 8.013644 6.269719 4.607872 2.716841 5.623263 3.417934 2.159389 3.404222 1.086362 3.876049 2.148297 7.419784 3.396617 9.320636 10.058944 4.462418 5.245702 2.453996 3.689468 5.378788 6.486108 6.069387 4.308295 0.000000 5.193497 7.957453 8.727014 7.442483 6.752000 4.652675 7.703898 5.379456 3.388997 2.154122 3.875770 1.086042 3.399980 8.012372 2.153943 8.797067 8.975927 7.311113 6.742848 5.450492 4.702040 7.932191 8.676041 7.038083 2.471697 4.962087 0.000000 5.154210 9.499459 9.908559 8.046918 6.783156 4.652766 7.694550 5.379500 3.388947 3.875559 2.154080 3.399951 1.086012 9.157372 2.153914 10.740290 11.199798 6.825547 7.338827 4.705083 5.449236 7.409958 8.664037 7.617809 4.961865 2.471740 4.296784 0.000000 5.807079 9.466176 10.209264 8.535037 7.631349 5.367515 8.551148 6.131931 3.861486 3.400203 3.400340 2.154125 2.154151 9.407261 1.086172 10.520865 10.733204 7.962695 7.930273 5.831665 5.829287 8.482003 9.577541 8.026455 4.291875 4.292041 2.480803 2.480825 0.000000 6.520868 2.072695 2.676060 3.913875 5.948576 7.799044 5.059204 6.623725 8.649035 8.586850 9.719587 9.624559 10.647440 2.651844 10.604209 1.095727 2.147786 6.841705 5.593841 8.502903 7.561572 5.751930 4.943512 4.259784 7.909980 9.977380 9.804042 11.532612 11.461793 0.000000 6.009914 2.072541 2.676043 3.913835 5.508485 6.918873 5.059166 5.991381 7.682722 7.423460 8.886403 8.449099 9.759455 2.651792 9.563321 1.095691 2.147774 6.479483 4.929362 7.726835 6.503712 5.919580 5.136942 4.257067 6.612585 9.288568 8.522955 10.727458 10.408751 1.788778 0.000000 7.620488 3.356299 4.819614 5.604976 7.632806 8.937190 6.951948 7.915896 9.463169 9.049337 10.578433 9.838851 11.261203 4.510084 10.920861 2.161430 1.093526 8.651868 7.225733 9.826408 8.640406 7.594699 7.098422 5.605032 8.283306 11.051513 9.753259 12.186313 11.622593 2.496887 2.496871 0.000000 6.729026 2.656062 4.619093 4.744919 7.042188 8.433388 6.150255 7.234571 8.901002 8.631099 9.860256 9.378300 10.520474 3.951095 10.297802 2.158036 1.095029 8.058799 6.888071 9.294427 8.354529 6.578537 6.408522 4.525013 8.038962 10.254664 9.409734 11.356430 10.987724 2.496213 3.062279 1.780011 0.000000 6.243689 2.655974 4.619127 4.744907 6.680899 7.640902 6.150246 6.670439 7.981777 7.495293 9.054293 8.189070 9.636420 3.951094 9.241294 2.158070 1.095051 7.758842 6.369438 8.602367 7.427435 6.723208 6.556444 4.522506 6.789466 9.597304 8.090422 10.551946 9.903648 3.062332 2.496265 1.780029 1.759027 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8420147 0.1785629 0.1572036</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.99589 -9.94351 -9.93578 -9.91196 -9.91073 -9.90984 -9.90046 -9.90039 -9.89917 -9.89912 -9.89901 -9.88419 -1.02126 -0.97882 -0.93389 -0.84956 -0.78947 -0.73242 -0.71500 -0.69369 -0.67960 -0.65155 -0.61063 -0.56665 -0.55133 -0.53488 -0.52388 -0.49946 -0.48398 -0.45945 -0.45278 -0.43862 -0.43500 -0.42511 -0.41142 -0.40028 -0.39149 -0.38293 -0.37773 -0.37586 -0.36595 -0.35581 -0.35124 -0.34930 -0.34548 -0.32904 -0.32271 -0.32093 -0.31246 -0.30121 -0.29739 -0.29227 -0.24253 -0.22720 -0.22511 -0.22197 -0.21485 -0.20174</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.06643 -0.03302 -0.03129 0.01223 0.07006 0.07818 0.08813 0.09202 0.09915 0.10285 0.10736 0.12003 0.12812 0.13476 0.14154 0.14314 0.14668 0.14989 0.15809 0.16630 0.17032 0.17171 0.17475 0.17808 0.19157 0.19395 0.19792 0.20275 0.20993 0.21913 0.22157 0.22684 0.24384 0.25368 0.26154 0.26773 0.27478 0.27983 0.28364 0.29241 0.29337 0.30555 0.31048 0.31874 0.32589 0.32944 0.33220 0.33577 0.35159 0.35998 0.36947 0.37462 0.38005 0.38370 0.39016 0.39790 0.40298 0.41989 0.42872 0.43756 0.44317 0.45221 0.46628 0.47634 0.48405 0.49449 0.49641 0.52067 0.52846 0.53658 0.56327 0.56912 0.60569 0.61734 0.62307 0.63741 0.64361 0.66146 0.67131 0.68926 0.69775 0.74079 0.74538 0.75786 0.77043 0.78796 0.82444 0.84489 0.85609 0.86832 0.87527 0.88154 0.90643 0.91788 0.91989 0.92459 0.94762 0.94975 0.97495 1.00618 1.02430 1.03281 1.04020 1.06463 1.07271 1.08808 1.09543 1.11067 1.12268 1.13140 1.14825 1.16319 1.17131 1.24769 1.26900 1.28478 1.31583 1.36257 1.40208 1.46487 1.49761 1.65727 1.68228 1.73795 22.32344 22.38040 22.44620 22.50393 22.54328 22.55793 22.56242 22.63384 22.64430 22.66021 22.68639 22.69135 22.80568 31.49733 41.53072 41.53145 41.55349</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">1.13249 0.85918 0.97456 0.85876 1.28849 1.04266 1.05777 0.42230 0.31054 0.24181 1.13225 0.85944 0.94361 0.86284 1.16102 1.07708 1.23406 0.33304 0.24005 0.42223 1.13244 0.85928 0.96863 0.83586 1.15582 1.19562 1.06437 0.37742 0.38706 0.29815 1.15905 0.83127 0.81983 0.68005 1.06084 1.00826 1.07632 0.26787 0.16677 0.28818 1.17422 0.81410 0.72930 0.62122 0.88013 0.90997 0.91635 0.08052 0.18737 0.17065 1.17418 0.81403 0.72299 0.72535 0.88866 0.92246 0.91433 0.11963 0.22020 0.20357 1.17424 0.81428 0.73126 0.62158 0.90651 0.81971 0.94058 0.13534 0.10983 0.17638 1.17466 0.81386 0.79564 0.34076 0.88875 0.74873 0.81526 0.03317 0.10602 0.04275 1.17434 0.81394 0.75741 0.34626 0.86766 0.91118 0.83254 -0.05527 -0.20809 0.01770 1.17434 0.81401 0.75331 0.52553 0.88730 0.91608 0.83606 0.19592 0.06041 0.24503 1.17434 0.81402 0.75342 0.52505 0.87966 0.93268 0.82675 0.09445 0.22693 0.17945 1.17438 0.81411 0.75655 0.50580 0.87198 0.93381 0.81842 0.04208 0.16561 0.15200 1.17438 0.81411 0.75651 0.50555 0.88513 0.91457 0.82456 0.15872 -0.01084 0.21290 1.17443 0.81440 0.79973 0.10827 0.84435 0.82034 0.84551 0.10990 0.10928 0.11458 1.17438 0.81414 0.75548 0.51609 0.88536 0.91923 0.82164 0.14330 0.05589 0.15851 1.17433 0.81427 0.74949 0.56903 0.81745 0.89181 0.90754 0.10210 0.06431 0.13206 1.17419 0.81433 0.72721 0.67074 0.93253 0.87967 0.92452 0.21811 0.13625 0.20673 0.51256 0.25378 0.50984 0.22501 0.51152 0.24221 0.51147 0.24082 0.51686 0.25027 0.51373 0.23154 0.48848 0.16781 0.52118 0.24178 0.52137 0.24368 0.52096 0.24882 0.52102 0.24902 0.52048 0.24684 0.51843 0.25960 0.51864 0.26169 0.51205 0.27507 0.51274 0.25888 0.51274 0.25904</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4180 -0.4300 -0.4992</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5636</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.4322 -88.5264 -102.4193</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.3313 -2.8844 -4.5970</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.3062 8.5996 -5.2934 -9.3313 -2.8844 -4.5970</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.7917 -10.4515 4.2463 17.3733 59.7635 49.4030 8.7844 -0.9441 -0.8294 12.1888</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6900.1548 -1375.8121 -387.5346 -151.3464 114.3681 78.0932 -22.6755 -14.3458 -7.7644 -1320.5271 -1316.4965 -310.2210 -65.4494 -6.7353 1.5550</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="0.216309"
                                 y3="-2.396292"
                                 z3="1.314266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.160957"
                                 y3="0.807774"
                                 z3="0.706663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.229804"
                                 y3="0.103613"
                                 z3="-1.546859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.185544"
                                 y3="-1.165566"
                                 z3="0.135763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.213086"
                                 y3="-2.130116"
                                 z3="-1.074274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.193748"
                                 y3="-2.000019"
                                 z3="-0.056316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.717289"
                                 y3="-2.240544"
                                 z3="-0.742537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.686135"
                                 y3="-2.206878"
                                 z3="0.157721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.519135"
                                 y3="-0.506429"
                                 z3="-0.152018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.997789"
                                 y3="0.06076"
                                 z3="-1.35944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.326939"
                                 y3="0.335501"
                                 z3="0.97426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.287145"
                                 y3="1.442461"
                                 z3="-1.440229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.614868"
                                 y3="1.715517"
                                 z3="0.894202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.880856"
                                 y3="-0.082985"
                                 z3="-0.349242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.096272"
                                 y3="2.274101"
                                 z3="-0.313331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.925376"
                                 y3="2.023806"
                                 z3="0.31767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.076381"
                                 y3="2.865788"
                                 z3="1.58148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.080534"
                                 y3="-2.944791"
                                 z3="-1.769507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.000137"
                                 y3="-1.183172"
                                 z3="-1.609276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.716103"
                                 y3="-2.455926"
                                 z3="0.80344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.516226"
                                 y3="-2.511265"
                                 z3="-0.98156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.916712"
                                 y3="-3.211318"
                                 z3="-0.253899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.305056"
                                 y3="-2.187355"
                                 z3="-1.674212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.913993"
                                 y3="-1.188265"
                                 z3="1.120076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.153257"
                                 y3="-0.579822"
                                 z3="-2.236463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.948931"
                                 y3="-0.094543"
                                 z3="1.909471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.661167"
                                 y3="1.866828"
                                 z3="-2.378711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.463765"
                                 y3="2.35445"
                                 z3="1.771451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.320322"
                                 y3="3.344773"
                                 z3="-0.374814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.901337"
                                 y3="1.711621"
                                 z3="-0.097263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.369311"
                                 y3="2.553447"
                                 z3="-0.477297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.644367"
                                 y3="3.786316"
                                 z3="1.353376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.618323"
                                 y3="2.307183"
                                 z3="2.363873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.089318"
                                 y3="3.155247"
                                 z3="1.981237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1439999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO3/c1-2-17-13(16)14-9-8-12(15)10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,12,13,10,11,5,7,6,9,8,14,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s5s6;s6;s9;s9;s10;s11;s2s3s4;s12s13;s2;s16;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.694800 0.000000 5.129449 2.361978 0.000000 2.944903 2.274078 2.352129 0.000000 2.441383 4.526906 3.783314 2.507018 0.000000 2.438399 6.094154 6.005156 4.462220 2.616489 0.000000 2.827277 3.671049 2.903396 1.465009 1.544303 3.978060 0.000000 1.262620 4.918291 4.855774 3.054727 1.527188 1.536717 2.566719 0.000000 3.320328 5.893039 5.947103 4.759337 3.309372 1.531615 4.615534 2.519395 0.000000 4.574105 6.538882 6.230560 5.532310 3.897560 2.567377 5.282852 3.575989 1.417279 0.000000 3.468869 5.514676 6.106325 4.828953 4.089925 2.556263 5.093052 3.134113 1.419256 2.443702 0.000000 5.635006 6.825687 6.653910 6.263856 5.014862 3.867996 6.252652 4.757769 2.459166 1.413984 2.824378 0.000000 4.778756 5.849729 6.535841 5.649764 5.163441 3.858243 6.090725 4.432561 2.457802 2.822013 1.412005 2.444603 0.000000 4.208454 1.409554 1.261297 1.375017 3.439973 5.432535 2.482667 4.182267 5.420157 5.966543 5.389612 6.446819 5.914706 0.000000 5.723270 6.507182 6.800871 6.319065 5.561295 4.375923 6.613365 5.109777 2.844373 2.450086 2.451109 1.413491 1.414886 6.425200 0.000000 6.138732 1.488081 2.765399 3.637609 5.742271 7.333125 4.917761 6.260216 6.939339 7.388942 6.509449 7.446384 6.572840 2.444250 7.054385 0.000000 6.796181 2.416346 4.258263 4.681579 6.851068 8.103886 6.086132 7.102154 7.607739 8.158497 6.911843 8.085673 6.824097 3.721858 7.442268 1.526090 0.000000 3.135114 5.542601 4.505627 3.454100 1.110521 2.879808 2.186961 2.150692 3.809022 4.208547 4.830622 5.444149 5.936048 4.356251 6.200964 6.714952 7.891254 0.000000 3.172634 4.395250 3.477134 2.796690 1.108277 2.809281 2.194967 2.154350 2.988029 3.255357 3.794247 4.210552 4.637678 3.331162 4.818709 5.422668 6.571968 1.770730 0.000000 2.552149 6.723164 6.886868 5.112432 3.494583 1.104485 4.700149 2.144702 2.179962 3.330331 2.823595 4.534044 4.173658 6.187526 4.874922 8.025784 8.663938 3.715544 3.849554 0.000000 3.251715 6.789443 6.338297 5.016569 2.757356 1.105189 4.248890 2.177118 2.169681 2.643863 3.459067 4.054213 4.625355 5.951880 4.866489 7.984304 8.885063 2.596421 2.913751 1.797009 0.000000 2.770052 4.315545 3.792719 2.099811 2.178155 4.289775 1.104961 2.820133 5.196494 6.006750 5.665411 7.081326 6.791691 3.274925 7.431243 5.636306 6.705520 2.521329 3.102207 4.811607 4.546483 0.000000 3.915601 3.920705 2.473845 2.081909 2.177049 4.784550 1.102867 3.507646 5.330610 5.768299 5.902083 6.671059 6.784897 2.552541 7.136591 4.932232 6.266688 2.504761 2.515005 5.605615 4.881541 1.793488 0.000000 2.456670 2.389561 3.242352 1.021336 2.931781 4.349297 2.148328 2.953704 4.662161 5.642133 4.508728 6.366138 5.384566 2.077345 6.256627 3.873876 4.617809 3.925966 3.333502 4.810926 5.078784 2.445518 2.993185 0.000000 4.953069 7.103289 6.456478 5.871401 3.884116 2.773203 5.358361 3.803434 2.180001 1.097126 3.439384 2.177509 3.919121 6.341843 3.441883 7.963010 8.872237 3.905477 3.271283 3.598872 2.389783 6.046480 5.717821 6.108484 0.000000 2.941818 5.326527 6.229348 4.624610 4.209585 2.748652 5.007957 3.020801 2.178192 3.436568 1.096561 3.920929 2.179578 5.331863 3.444955 6.444278 6.721275 5.014947 4.167201 2.718084 3.810568 5.416425 5.942983 4.091645 4.344498 0.000000 6.609033 7.561912 7.161452 7.049967 5.717250 4.743347 6.962425 5.646183 3.448876 2.177353 3.920146 1.095778 3.439418 7.121698 2.179626 8.052997 8.749325 6.028577 4.826974 5.450269 4.736098 7.836781 7.247658 7.256550 2.502859 5.016695 0.000000 5.275379 5.929881 6.963776 6.056573 5.947690 4.730226 6.701890 5.154591 3.447815 3.917739 2.174946 3.438687 1.095734 6.245271 2.180101 6.560787 6.562855 6.804420 5.478586 4.913292 5.590797 7.366709 7.432513 5.669205 5.014851 2.506327 4.346883 0.000000 6.741491 7.043645 7.401552 7.135714 6.553520 5.471509 7.530505 6.167930 3.939961 3.443582 3.444202 2.180597 2.182325 7.085534 1.095590 7.397610 7.666011 7.211103 5.749055 5.949913 5.942045 8.391870 7.996109 7.083868 4.346964 4.350582 2.513186 2.514136 0.000000 6.712501 2.119471 2.735149 3.963337 6.139478 8.007383 5.116068 6.829312 7.745073 8.167902 7.435714 8.302244 7.581317 2.714120 8.020275 1.105499 2.197915 7.021226 5.889632 8.729554 8.581083 5.759154 4.942617 4.337681 8.643112 7.363110 8.862594 7.625618 8.386888 0.000000 6.369167 2.119563 2.676773 3.950723 5.679252 7.201313 5.077587 6.285745 6.643978 6.894319 6.282799 6.816886 6.196252 2.684355 6.473691 1.105306 2.199106 6.618297 5.157037 7.985384 7.781076 5.949157 5.004044 4.320875 7.446874 6.402516 7.315357 6.254698 6.737053 1.788911 0.000000 7.864625 3.389757 4.896391 5.661230 7.780353 9.068005 7.020233 8.109390 8.485849 8.924219 7.787872 8.729649 7.562773 4.580432 8.061153 2.167042 1.105446 8.796867 7.419028 9.666670 9.817614 7.680515 7.093899 5.679421 9.630838 7.670847 9.305633 7.262958 8.161977 2.544552 2.548940 0.000000 6.826274 2.668049 4.698673 4.789872 7.135586 8.415083 6.224758 7.306239 8.073997 8.770099 7.352225 8.815631 7.404664 4.011569 8.165995 2.178858 1.103575 8.169903 7.021120 8.883465 9.236404 6.678719 6.469792 4.591142 9.481316 7.007396 9.551752 7.106980 8.461624 2.547937 3.113346 1.791540 0.000000 6.495507 2.672135 4.666870 4.784560 6.748624 7.657622 6.198063 6.806735 7.029466 7.601898 6.188765 7.436353 5.982659 3.995089 6.656048 2.178671 1.103579 7.831124 6.423138 8.159374 8.503508 6.848649 6.520796 4.581385 8.408893 5.995852 8.138687 5.614447 6.831572 3.112497 2.546557 1.791824 1.789826 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5438606 0.2599307 0.2076259</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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 47379 LenC2= 8280 LenP2D= 26548.</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= 204 RedAO= T EigKep= 1.07D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34.</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">-784.610362382734</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.582037191200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028325191535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.894423045425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312385854225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.880590599401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013832446024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.976292652789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095702053388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.003738576934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027445924145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.004635589984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000897013050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.004746623246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111033263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.004753861362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007238116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.004713362693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040498669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.004712763702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000598991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.004713748520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000984818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.004713750945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.004713780538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.004713781571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.004713781536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.004713781591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-785.004713782</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">7.822399826159e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.108117476264e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.403142174731e+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=223078287.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146322 IEndB=      146322 NGot=  2818572288 MDV=  2599801462</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2599801462 LenY=  2599759405</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=  20910 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">5.57899931e-01 -1.69189007e-01 -1.96409469e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002331080 0.020494810 0.035516236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012622109 0.016315121 0.023145188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022166785 -0.025956509 -0.039195956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013830402 0.017212291 0.005746298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004337030 0.000536785 0.002279373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005466778 0.004575510 -0.000826141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001685645 -0.004233873 0.000266694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003343128 -0.018948147 -0.023017132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018741676 -0.019226358 -0.011037042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781326 0.013071425 -0.004432303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009542142 -0.004841602 0.008331421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668640 0.012015934 -0.003629097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008686936 -0.004465264 0.007984208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032566319 -0.007186132 0.028335197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009497311 0.008253623 0.004001741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018969758 0.012656104 -0.010820624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006356861 0.001789249 0.007437318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002971891 -0.007826106 -0.005771495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003037519 -0.001404369 -0.007839858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041053 -0.007818733 -0.002224496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003811934 -0.001416082 -0.007072995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003562212 -0.004200294 0.004262262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003655266 -0.003903628 -0.002670811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003377042 0.004013868 0.000895700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005595344 0.000604763 -0.004163522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001367945 -0.006763322 0.001107328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000172692 0.006505898 -0.002004149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005099079 -0.002007402 0.004098675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004860744 0.004166232 0.001931509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004844981 -0.005669773 -0.003292915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504239 -0.002958996 -0.007695932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005061364 0.002170812 -0.003702167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003186000 -0.000153745 0.005780301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004422830 0.004597911 -0.001722817</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039195956</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010914131</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">-785.020276567202</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020290197909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013630707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020290092942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000104968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020290259557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020290280037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020290282455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020290282605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020290282615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020290282612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-785.020290283</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">7.811626417822e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.141650724782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.420538806979e+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=223078287.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146322 IEndB=      146322 NGot=  2818572288 MDV=  2599801462</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2599801462 LenY=  2599759405</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=  20910 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="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-18.784869 -18.771143 -18.731564 -14.017361 -10.030698 -10.004325 -9.945133 -9.938753 -9.930278 -9.919929 -9.917676 -9.914839 -9.914432 -9.913544 -9.912952 -9.911115 -9.887715 -0.991015 -0.966321 -0.910220 -0.843589 -0.787617 -0.730707 -0.709046 -0.686080 -0.681696 -0.649897 -0.606480 -0.560080 -0.554451 -0.538986 -0.526336 -0.491203 -0.481314 -0.466177 -0.440219 -0.434592 -0.423599 -0.418855 -0.414362 -0.400522 -0.392401 -0.381171 -0.378080 -0.373776 -0.362697 -0.356630 -0.345924 -0.343155 -0.339843 -0.331731 -0.323804 -0.320808 -0.309678 -0.307252 -0.305689 -0.292463 -0.236060 -0.235168 -0.233180 -0.217068 -0.212234 -0.206540 -0.081885 -0.047189 -0.040533 0.006344 0.060791 0.077506 0.083126 0.083388 0.094017 0.097578 0.099048 0.116070 0.121298 0.125564 0.130587 0.135335 0.137619 0.143841 0.150019 0.156451 0.164827 0.166281 0.170648 0.171348 0.180658 0.190296 0.194156 0.197745 0.201390 0.206183 0.212823 0.225623 0.231012 0.249532 0.253875 0.260183 0.268392 0.275986 0.278270 0.285870 0.288104 0.297833 0.304361 0.310777 0.319021 0.326026 0.337238 0.343333 0.352918 0.361387 0.365882 0.369011 0.371080 0.376331 0.377748 0.387556 0.399620 0.407191 0.416905 0.423630 0.428141 0.442420 0.453062 0.460353 0.468227 0.477291 0.493933 0.500230 0.510664 0.531707 0.537322 0.554522 0.569614 0.605210 0.608851 0.617102 0.623439 0.646737 0.660350 0.679657 0.681908 0.710238 0.734059 0.767023 0.781271 0.792576 0.805528 0.833582 0.838662 0.860665 0.873643 0.890021 0.903750 0.907612 0.912020 0.933575 0.938290 0.946276 0.981727 0.991006 1.013315 1.023025 1.041729 1.062844 1.070986 1.078437 1.088896 1.094644 1.112883 1.124501 1.142383 1.151910 1.162101 1.216348 1.252352 1.275685 1.290023 1.339338 1.369441 1.456863 1.487062 1.657003 1.679394 1.721961 22.288526 22.367731 22.446276 22.500245 22.532923 22.547176 22.556033 22.625325 22.628114 22.636545 22.662651 22.667485 22.767372 31.491937 41.522534 41.527596 41.548394</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">29.116381 29.116981 29.117952 22.045616 15.959725 15.956871 15.960071 15.958855 15.956309 15.954657 15.955200 15.955196 15.955905 15.955895 15.956291 15.954783 15.956643 2.410400 2.628831 2.753010 2.038484 1.485451 1.543045 1.519605 1.555226 1.606349 1.614253 1.585771 1.589258 1.434584 1.498617 1.568568 1.533095 1.536113 1.138305 1.192554 1.300743 1.175393 1.353343 1.240555 1.604340 1.446487 1.341420 1.790342 1.477895 1.419005 1.452363 1.644636 1.327044 1.329077 1.374927 1.302132 1.396837 1.219242 1.530078 1.420078 2.062416 1.417674 2.245052 1.197679 2.226322 2.190113 2.031280 1.964891 1.368762 1.507746 2.388904 2.137941 1.268790 1.428404 1.225006 1.365195 1.339232 1.280044 1.132818 1.262849 1.282184 1.303760 1.207684 1.239409 1.436074 1.364104 1.348547 1.422733 1.254396 1.019581 1.063852 1.293100 1.525725 1.320951 1.237266 1.307551 1.489760 1.546319 1.269846 1.332066 1.277150 1.306100 1.464258 1.254191 1.443764 1.445180 1.400066 1.261765 1.362618 1.671880 1.856390 1.550609 2.192991 1.593931 2.078006 1.524801 1.814236 1.875374 1.674148 2.749615 1.518258 1.714451 1.891179 1.761149 2.004449 2.058066 2.127578 1.799872 2.317586 2.428023 2.081893 2.055738 2.313737 2.001877 2.149896 2.660744 2.029709 2.689181 2.154591 2.386969 2.455089 2.283593 2.265882 2.814650 2.009148 2.170053 2.388860 2.473079 2.391200 2.549230 2.510840 2.451271 2.412547 2.643330 2.715578 2.749434 2.800586 2.996560 2.881051 2.952619 2.884782 2.923012 2.943934 2.946695 2.981534 3.023540 2.892796 2.684723 2.964389 2.910884 2.808961 2.492401 2.618549 2.644396 2.674384 2.712382 2.741056 2.695314 2.701876 2.606079 2.840903 2.717386 2.699346 2.778157 2.797508 3.110544 3.350736 2.964138 5.078480 5.099839 5.292037 57.410627 57.395334 57.413790 57.405337 57.410228 57.405408 57.401758 57.381997 57.399477 57.375233 57.389657 57.395108 57.381995 80.073937 105.845534 105.847129 105.845365</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.811626417822D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8827.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:03:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.188552 -0.265617 -0.274639 -0.358454 -0.483838 -0.705397 -0.429721 0.240389 0.542329 -0.407999 -0.406761 -0.234750 -0.235600 0.259230 -0.244011 -0.222387 -0.684278 0.233658 0.265151 0.246278 0.247710 0.232869 0.254730 0.343704 0.237042 0.234951 0.230219 0.229953 0.232675 0.221966 0.219676 0.212879 0.228379 0.228217</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="58">-10.00433 -9.94513 -9.93875 -9.93028 -9.91993 -9.91768 -9.91484 -9.91443 -9.91354 -9.91295 -9.91112 -9.88772 -0.99101 -0.96632 -0.91022 -0.84359 -0.78762 -0.73071 -0.70905 -0.68608 -0.68170 -0.64990 -0.60648 -0.56008 -0.55445 -0.53899 -0.52634 -0.49120 -0.48131 -0.46618 -0.44022 -0.43459 -0.42360 -0.41886 -0.41436 -0.40052 -0.39240 -0.38117 -0.37808 -0.37378 -0.36270 -0.35663 -0.34592 -0.34315 -0.33984 -0.33173 -0.32380 -0.32081 -0.30968 -0.30725 -0.30569 -0.29246 -0.23606 -0.23517 -0.23318 -0.21707 -0.21223 -0.20654</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.08188 -0.04719 -0.04053 0.00634 0.06079 0.07751 0.08313 0.08339 0.09402 0.09758 0.09905 0.11607 0.12130 0.12556 0.13059 0.13533 0.13762 0.14384 0.15002 0.15645 0.16483 0.16628 0.17065 0.17135 0.18066 0.19030 0.19416 0.19775 0.20139 0.20618 0.21282 0.22562 0.23101 0.24953 0.25387 0.26018 0.26839 0.27599 0.27827 0.28587 0.28810 0.29783 0.30436 0.31078 0.31902 0.32603 0.33724 0.34333 0.35292 0.36139 0.36588 0.36901 0.37108 0.37633 0.37775 0.38756 0.39962 0.40719 0.41690 0.42363 0.42814 0.44242 0.45306 0.46035 0.46823 0.47729 0.49393 0.50023 0.51066 0.53171 0.53732 0.55452 0.56961 0.60521 0.60885 0.61710 0.62344 0.64674 0.66035 0.67966 0.68191 0.71024 0.73406 0.76702 0.78127 0.79258 0.80553 0.83358 0.83866 0.86067 0.87364 0.89002 0.90375 0.90761 0.91202 0.93358 0.93829 0.94628 0.98173 0.99101 1.01332 1.02303 1.04173 1.06284 1.07099 1.07844 1.08890 1.09464 1.11288 1.12450 1.14238 1.15191 1.16210 1.21635 1.25235 1.27569 1.29002 1.33934 1.36944 1.45686 1.48706 1.65700 1.67939 1.72196 22.28853 22.36773 22.44628 22.50024 22.53292 22.54718 22.55603 22.62532 22.62811 22.63655 22.66265 22.66748 22.76737 31.49194 41.52253 41.52760 41.54839</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.78487 -18.77114 -18.73156 -14.01736 -10.03070 -10.00433 -9.94513 -9.93875 -9.93028 -9.91993 -9.91768 -9.91484 -9.91443 -9.91354 -9.91295 -9.91112 -9.88772 -0.99101 -0.96632 -0.91022 -0.84359 -0.78762 -0.73071 -0.70905 -0.68608 -0.68170 -0.64990 -0.60648 -0.56008 -0.55445 -0.53899 -0.52634 -0.49120 -0.48131 -0.46618 -0.44022 -0.43459 -0.42360 -0.41886 -0.41436 -0.40052 -0.39240 -0.38117 -0.37808 -0.37378 -0.36270 -0.35663 -0.34592 -0.34315 -0.33984 -0.33173 -0.32380 -0.32081 -0.30968 -0.30725 -0.30569 -0.29246 -0.23606 -0.23517 -0.23318 -0.21707 -0.21223 -0.20654 -0.08188 -0.04719 -0.04053 0.00634 0.06079 0.07751 0.08313 0.08339 0.09402 0.09758 0.09905 0.11607 0.12130 0.12556 0.13059 0.13533 0.13762 0.14384 0.15002 0.15645 0.16483 0.16628 0.17065 0.17135 0.18066 0.19030 0.19416 0.19775 0.20139 0.20618 0.21282 0.22562 0.23101 0.24953 0.25387 0.26018 0.26839 0.27599 0.27827 0.28587 0.28810 0.29783 0.30436 0.31078 0.31902 0.32603 0.33724 0.34333 0.35292 0.36139 0.36588 0.36901 0.37108 0.37633 0.37775 0.38756 0.39962 0.40719 0.41690 0.42363 0.42814 0.44242 0.45306 0.46035 0.46823 0.47729 0.49393 0.50023 0.51066 0.53171 0.53732 0.55452 0.56961 0.60521 0.60885 0.61710 0.62344 0.64674 0.66035 0.67966 0.68191 0.71024 0.73406 0.76702 0.78127 0.79258 0.80553 0.83358 0.83866 0.86067 0.87364 0.89002 0.90375 0.90761 0.91202 0.93358 0.93829 0.94628 0.98173 0.99101 1.01332 1.02303 1.04173 1.06284 1.07099 1.07844 1.08890 1.09464 1.11288 1.12450 1.14238 1.15191 1.16210 1.21635 1.25235 1.27569 1.29002 1.33934 1.36944 1.45686 1.48706 1.65700 1.67939 1.72196 22.28853 22.36773 22.44628 22.50024 22.53292 22.54718 22.55603 22.62532 22.62811 22.63655 22.66265 22.66748 22.76737 31.49194 41.52253 41.52760 41.54839</array>
                        <matrix cols="204"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               size="204">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">1.13254 0.85916 0.97492 0.87117 1.30877 0.95439 1.10486 0.41677 0.35649 0.25004 1.13239 0.85933 0.94914 0.89095 1.22286 1.04558 1.15116 0.42135 0.24817 0.38153 1.13251 0.85922 0.97166 0.85265 1.11566 1.23110 1.03886 0.40788 0.43709 0.25493 1.15909 0.83126 0.82051 0.69306 1.13129 1.00259 0.99784 0.38973 0.16073 0.17784 1.17426 0.81414 0.72781 0.63664 0.86882 0.92856 0.88841 0.06764 0.22215 0.15819 1.17422 0.81410 0.72180 0.73797 0.86767 0.87972 0.95296 0.10845 0.12403 0.27177 1.17429 0.81429 0.72983 0.63841 0.87973 0.85716 0.90519 0.09279 0.13771 0.17374 1.17474 0.81381 0.79838 0.36350 0.91950 0.63095 0.86621 -0.01202 0.16720 0.02467 1.17442 0.81404 0.75584 0.39204 0.78713 0.87496 0.90996 0.18523 -0.14582 -0.21011 1.17440 0.81407 0.75259 0.54812 0.78197 0.91947 0.90825 0.23176 0.12231 0.16644 1.17439 0.81405 0.75218 0.55987 0.78007 0.91417 0.91897 0.22564 0.04749 0.18716 1.17442 0.81415 0.75654 0.51988 0.77300 0.90940 0.91944 0.23251 0.00790 0.11172 1.17442 0.81414 0.75661 0.52225 0.76828 0.91712 0.91652 0.21126 0.04303 0.09444 1.17453 0.81441 0.80112 0.13260 0.80431 0.82617 0.83694 0.14144 0.08265 0.09519 1.17442 0.81417 0.75576 0.53437 0.77277 0.93302 0.89573 0.22082 0.14482 -0.00494 1.17444 0.81424 0.75007 0.59510 0.89518 0.75210 0.92625 0.15531 0.06109 0.09190 1.17422 0.81436 0.72640 0.68037 0.93050 0.90597 0.88189 0.22669 0.18720 0.14767 0.50505 0.26240 0.50370 0.22487 0.50624 0.23762 0.51027 0.27767 0.51234 0.25403 0.50823 0.23820 0.48351 0.16898 0.51631 0.25117 0.51383 0.23118 0.51577 0.25588 0.51566 0.25573 0.51557 0.25325 0.51384 0.26250 0.51344 0.26152 0.50769 0.28415 0.50896 0.26216 0.50902 0.26342</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.229096 -0.302445 -0.301563 -0.363939 -0.486614 -0.652690 -0.403151 0.253051 0.462303 -0.419388 -0.373991 -0.218971 -0.218073 0.290635 -0.240948 -0.215687 -0.675274 0.232553 0.271432 0.256142 0.212059 0.233635 0.253565 0.347500 0.232519 0.254990 0.228346 0.228604 0.231183 0.223665 0.225040 0.208165 0.228884 0.227560</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">9.17262978e-01 1.00030817e-01 -2.00800913e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3314 0.2543 -0.5104</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4002</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.7915 -87.9956 -102.7394</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4003 -10.2704 8.4497</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.9494 9.8465 -4.8972 -3.4003 -10.2704 8.4497</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.4812 25.7883 16.9491 9.5975 26.4644 21.2819 43.5256 8.0125 -12.8086 -4.6479</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4642.8220 -1908.7499 -727.7525 33.6001 31.9529 157.0408 -71.9988 119.3939 -108.5859 -941.8063 -897.9330 -452.7769 -42.5255 45.9964 73.4910</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-785.0202903</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.744E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.333E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.6797274,7.3206556,-3.6409282,-2.5280554,-7.635761,6.2821295</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H17N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.917263 0.1000308 -0.2008009</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.21630935"
                        y3="-2.3962917"
                        z3="1.3142657">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025541 -0.000010801 0.000039827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008392 -0.000018681 -0.000011414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010693 -0.000007424 -0.000005919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009394 0.000000070 0.000015045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019536 -0.000003786 0.000000388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023683 -0.000052346 -0.000001997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001475 0.000011252 -0.000002625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000035921 0.000031638 -0.000040572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001901 0.000047416 0.000013573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004488 -0.000016071 -0.000009983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016814 -0.000025986 -0.000011275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000170 0.000001171 -0.000006138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000253 0.000013363 0.000014096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000024805 0.000022466 0.000009371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004447 0.000004622 0.000008015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004792 -0.000004493 -0.000012885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006756 0.000003543 -0.000003044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006070 -0.000002241 0.000003494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003192 0.000003616 0.000001336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004815 0.000007248 0.000005581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003560 0.000001151 0.000003212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005813 -0.000007350 -0.000002523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004323 -0.000012127 -0.000011023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006002 -0.000003183 0.000005253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002999 0.000004399 0.000002192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005978 0.000004247 0.000007716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003750 0.000003076 0.000001980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001941 0.000006069 0.000000828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001306 0.000005026 0.000000934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000126 -0.000001969 -0.000002311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000636 0.000001189 -0.000004777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000517 -0.000002315 -0.000006603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003029 -0.000001766 -0.000000114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001624 -0.000001023 0.000000361</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-3.16095744"
                        y3="0.80777402"
                        z3="0.70666259"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.22980427"
                        y3="0.10361253"
                        z3="-1.54685851"/>
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                        id="a4"
                        x3="-2.18554436"
                        y3="-1.16556636"
                        z3="0.13576304"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2130858"
                        y3="-2.13011573"
                        z3="-1.07427422"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.19374826"
                        y3="-2.00001885"
                        z3="-0.05631587"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.71728874"
                        y3="-2.24054426"
                        z3="-0.74253735"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.68613535"
                        y3="-2.20687759"
                        z3="0.15772079"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.51913497"
                        y3="-0.50642911"
                        z3="-0.15201833"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.99778931"
                        y3="0.06075983"
                        z3="-1.35943998"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.32693892"
                        y3="0.33550095"
                        z3="0.97426016"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.28714543"
                        y3="1.44246052"
                        z3="-1.44022862"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.61486839"
                        y3="1.71551723"
                        z3="0.8942025"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.88085623"
                        y3="-0.08298458"
                        z3="-0.3492417"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09627153"
                        y3="2.27410106"
                        z3="-0.3133315"/>
                  <atom elementType="C"
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                        x3="-3.92537608"
                        y3="2.02380615"
                        z3="0.31767028"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.07638129"
                        y3="2.86578792"
                        z3="1.58147976"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.08053408"
                        y3="-2.94479065"
                        z3="-1.76950723"/>
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                        id="a19"
                        x3="-0.00013744"
                        y3="-1.18317174"
                        z3="-1.60927644"/>
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                        x3="2.7161028"
                        y3="-2.45592582"
                        z3="0.80344025"/>
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                        x3="2.51622596"
                        y3="-2.51126536"
                        z3="-0.98156026"/>
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                        x3="-1.9167124"
                        y3="-3.21131826"
                        z3="-0.25389889"/>
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                        y3="-2.18735522"
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                        x3="-1.91399319"
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                        z3="1.12007565"/>
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                        x3="3.15325738"
                        y3="-0.5798225"
                        z3="-2.2364627"/>
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                        y3="-0.09454348"
                        z3="1.90947082"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.66116737"
                        y3="1.86682777"
                        z3="-2.37871097"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.46376517"
                        y3="2.35445017"
                        z3="1.77145107"/>
                  <atom elementType="H"
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                        x3="3.32032214"
                        y3="3.34477282"
                        z3="-0.37481356"/>
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                        z3="-0.09726329"/>
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                        id="a31"
                        x3="-3.36931067"
                        y3="2.55344742"
                        z3="-0.47729709"/>
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                        id="a32"
                        x3="-4.64436679"
                        y3="3.78631551"
                        z3="1.35337582"/>
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                        id="a33"
                        x3="-4.61832262"
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                        z3="2.36387266"/>
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                        id="a34"
                        x3="-3.08931759"
                        y3="3.15524743"
                        z3="1.98123721"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
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                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1439999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17NO3/c1-2-17-13(16)14-9-8-12(15)10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,12,13,10,11,5,7,6,9,8,14,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s5s6;s6;s9;s9;s10;s11;s2s3s4;s12s13;s2;s16;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116108</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H17NO3)]</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="0.21631"
                        y3="-2.39629"
                        z3="1.31427"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.16096"
                        y3="0.80777"
                        z3="0.70666"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.2298"
                        y3="0.10361"
                        z3="-1.54686"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.18554"
                        y3="-1.16557"
                        z3="0.13576"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.21309"
                        y3="-2.13012"
                        z3="-1.07427"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.19375"
                        y3="-2.00002"
                        z3="-0.05632"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.71729"
                        y3="-2.24054"
                        z3="-0.74254"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.68614"
                        y3="-2.20688"
                        z3="0.15772"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.51914"
                        y3="-0.50643"
                        z3="-0.15202"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.99779"
                        y3="0.06076"
                        z3="-1.35944"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.32694"
                        y3="0.3355"
                        z3="0.97426"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.28715"
                        y3="1.44246"
                        z3="-1.44023"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.61487"
                        y3="1.71552"
                        z3="0.8942"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.88086"
                        y3="-0.08299"
                        z3="-0.34924"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09627"
                        y3="2.2741"
                        z3="-0.31333"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.92538"
                        y3="2.02381"
                        z3="0.31767"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.07638"
                        y3="2.86579"
                        z3="1.58148"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.08053"
                        y3="-2.94479"
                        z3="-1.76951"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.00014"
                        y3="-1.18317"
                        z3="-1.60928"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.7161"
                        y3="-2.45593"
                        z3="0.80344"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.51623"
                        y3="-2.51127"
                        z3="-0.98156"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.91671"
                        y3="-3.21132"
                        z3="-0.2539"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.30506"
                        y3="-2.18736"
                        z3="-1.67421"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.91399"
                        y3="-1.18827"
                        z3="1.12008"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.15326"
                        y3="-0.57982"
                        z3="-2.23646"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.94893"
                        y3="-0.09454"
                        z3="1.90947"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.66117"
                        y3="1.86683"
                        z3="-2.37871"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.46376"
                        y3="2.35445"
                        z3="1.77145"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.32032"
                        y3="3.34477"
                        z3="-0.37481"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.90134"
                        y3="1.71162"
                        z3="-0.09726"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.36931"
                        y3="2.55345"
                        z3="-0.4773"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.64437"
                        y3="3.78632"
                        z3="1.35338"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.61832"
                        y3="2.30718"
                        z3="2.36387"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.08932"
                        y3="3.15525"
                        z3="1.98124"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C 13 H 17 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1439999999999</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/C13H17NO3/c1-2-17-13(16)14-9-8-12(15)10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,12,13,10,11,5,7,6,9,8,14,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s5s6;s6;s9;s9;s10;s11;s2s3s4;s12s13;s2;s16;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/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-31320.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=000116108-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000116108</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000107 0.000034 0.106041 0.029734</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">-1.982877e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1154.9289759736</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="0.216309"
                                 y3="-2.396292"
                                 z3="1.314266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.160957"
                                 y3="0.807774"
                                 z3="0.706663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.229804"
                                 y3="0.103613"
                                 z3="-1.546859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.185544"
                                 y3="-1.165566"
                                 z3="0.135763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.213086"
                                 y3="-2.130116"
                                 z3="-1.074274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.193748"
                                 y3="-2.000019"
                                 z3="-0.056316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.717289"
                                 y3="-2.240544"
                                 z3="-0.742537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.686135"
                                 y3="-2.206878"
                                 z3="0.157721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.519135"
                                 y3="-0.506429"
                                 z3="-0.152018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.997789"
                                 y3="0.06076"
                                 z3="-1.35944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.326939"
                                 y3="0.335501"
                                 z3="0.97426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.287145"
                                 y3="1.442461"
                                 z3="-1.440229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.614868"
                                 y3="1.715517"
                                 z3="0.894202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.880856"
                                 y3="-0.082985"
                                 z3="-0.349242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.096272"
                                 y3="2.274101"
                                 z3="-0.313331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.925376"
                                 y3="2.023806"
                                 z3="0.31767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.076381"
                                 y3="2.865788"
                                 z3="1.58148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.080534"
                                 y3="-2.944791"
                                 z3="-1.769507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.000137"
                                 y3="-1.183172"
                                 z3="-1.609276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.716103"
                                 y3="-2.455926"
                                 z3="0.80344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.516226"
                                 y3="-2.511265"
                                 z3="-0.98156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.916712"
                                 y3="-3.211318"
                                 z3="-0.253899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.305056"
                                 y3="-2.187355"
                                 z3="-1.674212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.913993"
                                 y3="-1.188265"
                                 z3="1.120076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.153257"
                                 y3="-0.579822"
                                 z3="-2.236463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.948931"
                                 y3="-0.094543"
                                 z3="1.909471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.661167"
                                 y3="1.866828"
                                 z3="-2.378711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.463765"
                                 y3="2.35445"
                                 z3="1.771451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.320322"
                                 y3="3.344773"
                                 z3="-0.374814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.901337"
                                 y3="1.711621"
                                 z3="-0.097263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.369311"
                                 y3="2.553447"
                                 z3="-0.477297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.644367"
                                 y3="3.786316"
                                 z3="1.353376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.618323"
                                 y3="2.307183"
                                 z3="2.363873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.089318"
                                 y3="3.155247"
                                 z3="1.981237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1439999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO3/c1-2-17-13(16)14-9-8-12(15)10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,12,13,10,11,5,7,6,9,8,14,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s5s6;s6;s9;s9;s10;s11;s2s3s4;s12s13;s2;s16;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.694800 0.000000 5.129450 2.361979 0.000000 2.944903 2.274077 2.352129 0.000000 2.441383 4.526906 3.783315 2.507018 0.000000 2.438400 6.094153 6.005156 4.462220 2.616489 0.000000 2.827277 3.671049 2.903396 1.465009 1.544303 3.978060 0.000000 1.262620 4.918290 4.855774 3.054726 1.527188 1.536717 2.566719 0.000000 3.320328 5.893039 5.947103 4.759337 3.309373 1.531616 4.615534 2.519396 0.000000 4.574105 6.538881 6.230560 5.532310 3.897560 2.567377 5.282852 3.575990 1.417279 0.000000 3.468870 5.514676 6.106325 4.828952 4.089925 2.556263 5.093052 3.134113 1.419256 2.443702 0.000000 5.635007 6.825686 6.653909 6.263855 5.014863 3.867997 6.252652 4.757770 2.459166 1.413984 2.824378 0.000000 4.778756 5.849728 6.535840 5.649763 5.163440 3.858242 6.090724 4.432561 2.457801 2.822012 1.412004 2.444603 0.000000 4.208453 1.409554 1.261297 1.375016 3.439973 5.432534 2.482666 4.182267 5.420157 5.966543 5.389612 6.446819 5.914706 0.000000 5.723271 6.507182 6.800871 6.319064 5.561296 4.375924 6.613366 5.109777 2.844373 2.450086 2.451109 1.413491 1.414886 6.425201 0.000000 6.138732 1.488081 2.765399 3.637609 5.742271 7.333124 4.917760 6.260216 6.939338 7.388942 6.509449 7.446384 6.572840 2.444251 7.054385 0.000000 6.796181 2.416346 4.258264 4.681579 6.851068 8.103886 6.086131 7.102154 7.607739 8.158497 6.911843 8.085673 6.824096 3.721858 7.442268 1.526090 0.000000 3.135114 5.542601 4.505627 3.454100 1.110521 2.879807 2.186961 2.150692 3.809023 4.208547 4.830622 5.444149 5.936048 4.356250 6.200964 6.714952 7.891254 0.000000 3.172634 4.395250 3.477134 2.796690 1.108277 2.809280 2.194968 2.154349 2.988028 3.255356 3.794247 4.210552 4.637677 3.331162 4.818709 5.422668 6.571968 1.770730 0.000000 2.552150 6.723164 6.886868 5.112432 3.494583 1.104485 4.700149 2.144702 2.179962 3.330331 2.823596 4.534045 4.173658 6.187526 4.874922 8.025784 8.663938 3.715544 3.849553 0.000000 3.251716 6.789442 6.338297 5.016568 2.757356 1.105188 4.248891 2.177119 2.169681 2.643862 3.459066 4.054213 4.625354 5.951879 4.866489 7.984304 8.885063 2.596421 2.913750 1.797008 0.000000 2.770052 4.315545 3.792720 2.099812 2.178154 4.289775 1.104961 2.820132 5.196493 6.006749 5.665410 7.081325 6.791690 3.274925 7.431242 5.636306 6.705520 2.521328 3.102206 4.811607 4.546483 0.000000 3.915602 3.920705 2.473846 2.081909 2.177049 4.784550 1.102868 3.507646 5.330610 5.768298 5.902083 6.671059 6.784896 2.552541 7.136591 4.932232 6.266688 2.504761 2.515005 5.605616 4.881541 1.793488 0.000000 2.456670 2.389561 3.242352 1.021336 2.931781 4.349296 2.148327 2.953704 4.662161 5.642133 4.508728 6.366138 5.384566 2.077345 6.256628 3.873876 4.617809 3.925966 3.333502 4.810926 5.078784 2.445518 2.993185 0.000000 4.953070 7.103289 6.456478 5.871401 3.884116 2.773204 5.358361 3.803435 2.180002 1.097126 3.439384 2.177508 3.919121 6.341843 3.441883 7.963009 8.872237 3.905477 3.271282 3.598872 2.389783 6.046480 5.717820 6.108484 0.000000 2.941819 5.326526 6.229348 4.624610 4.209585 2.748653 5.007957 3.020801 2.178192 3.436568 1.096562 3.920929 2.179578 5.331863 3.444955 6.444278 6.721274 5.014948 4.167200 2.718085 3.810568 5.416424 5.942983 4.091644 4.344498 0.000000 6.609033 7.561911 7.161451 7.049966 5.717251 4.743347 6.962425 5.646183 3.448876 2.177353 3.920146 1.095777 3.439418 7.121698 2.179627 8.052996 8.749325 6.028577 4.826974 5.450269 4.736097 7.836780 7.247657 7.256550 2.502859 5.016695 0.000000 5.275379 5.929880 6.963776 6.056572 5.947690 4.730226 6.701889 5.154591 3.447815 3.917738 2.174946 3.438687 1.095734 6.245270 2.180100 6.560787 6.562855 6.804420 5.478585 4.913292 5.590796 7.366709 7.432512 5.669205 5.014851 2.506326 4.346883 0.000000 6.741492 7.043645 7.401551 7.135714 6.553520 5.471509 7.530505 6.167930 3.939961 3.443582 3.444202 2.180596 2.182325 7.085534 1.095590 7.397610 7.666011 7.211103 5.749055 5.949914 5.942044 8.391870 7.996109 7.083868 4.346964 4.350582 2.513185 2.514137 0.000000 6.712501 2.119471 2.735149 3.963337 6.139478 8.007383 5.116068 6.829311 7.745073 8.167902 7.435714 8.302243 7.581316 2.714120 8.020275 1.105499 2.197915 7.021226 5.889633 8.729554 8.581083 5.759154 4.942616 4.337681 8.643111 7.363109 8.862594 7.625618 8.386888 0.000000 6.369167 2.119563 2.676773 3.950722 5.679252 7.201313 5.077586 6.285745 6.643978 6.894318 6.282799 6.816886 6.196252 2.684355 6.473692 1.105306 2.199106 6.618297 5.157037 7.985385 7.781075 5.949157 5.004043 4.320875 7.446874 6.402516 7.315357 6.254698 6.737053 1.788910 0.000000 7.864626 3.389757 4.896392 5.661230 7.780354 9.068005 7.020233 8.109391 8.485849 8.924219 7.787873 8.729649 7.562773 4.580433 8.061154 2.167043 1.105446 8.796868 7.419029 9.666671 9.817614 7.680515 7.093900 5.679421 9.630838 7.670847 9.305633 7.262959 8.161977 2.544552 2.548940 0.000000 6.826274 2.668049 4.698673 4.789872 7.135586 8.415083 6.224757 7.306239 8.073997 8.770099 7.352225 8.815632 7.404664 4.011569 8.165996 2.178859 1.103576 8.169903 7.021120 8.883466 9.236404 6.678719 6.469792 4.591142 9.481316 7.007396 9.551752 7.106980 8.461624 2.547937 3.113346 1.791540 0.000000 6.495507 2.672134 4.666869 4.784559 6.748624 7.657622 6.198062 6.806735 7.029466 7.601897 6.188765 7.436353 5.982659 3.995089 6.656049 2.178671 1.103579 7.831124 6.423138 8.159374 8.503508 6.848649 6.520795 4.581384 8.408893 5.995852 8.138686 5.614447 6.831572 3.112496 2.546556 1.791824 1.789827 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H17NO3</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="-0.656517"
                                 y3="-2.027435"
                                 z3="-1.73751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.07315"
                                 y3="0.4837"
                                 z3="-0.386608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.821273"
                                 y3="-0.539903"
                                 z3="1.727094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.772455"
                                 y3="-1.372952"
                                 z3="-0.206431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.426306"
                                 y3="-2.179263"
                                 z3="0.688249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.679251"
                                 y3="-1.526633"
                                 z3="-0.471201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.071159"
                                 y3="-2.476068"
                                 z3="0.45506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.203737"
                                 y3="-1.935149"
                                 z3="-0.603383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.793314"
                                 y3="-0.030037"
                                 z3="-0.166179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.29961"
                                 y3="0.425376"
                                 z3="1.076779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.373531"
                                 y3="0.924592"
                                 z3="-1.12886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.392901"
                                 y3="1.809139"
                                 z3="1.352183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.465589"
                                 y3="2.306589"
                                 z3="-0.854334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.566558"
                                 y3="-0.494654"
                                 z3="0.492614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.975846"
                                 y3="2.754013"
                                 z3="0.387178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.963863"
                                 y3="1.495337"
                                 z3="0.243951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.356395"
                                 y3="2.476324"
                                 z3="-0.857201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.900333"
                                 y3="-3.02917"
                                 z3="1.223237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.551061"
                                 y3="-1.297738"
                                 z3="1.348269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.1763"
                                 y3="-1.765898"
                                 z3="-1.428061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.160143"
                                 y3="-2.108714"
                                 z3="0.33587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.174669"
                                 y3="-3.385429"
                                 z3="-0.164042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.567527"
                                 y3="-2.650905"
                                 z3="1.424271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.596986"
                                 y3="-1.210508"
                                 z3="-1.199381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.63004"
                                 y3="-0.302396"
                                 z3="1.828342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.972885"
                                 y3="0.579767"
                                 z3="-2.089602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.790758"
                                 y3="2.147319"
                                 z3="2.315549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.139673"
                                 y3="3.03347"
                                 z3="-1.606702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.047861"
                                 y3="3.826417"
                                 z3="0.599497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.83976"
                                 y3="0.976934"
                                 z3="0.675449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.415816"
                                 y3="1.985703"
                                 z3="1.069109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.026568"
                                 y3="3.253372"
                                 z3="-0.446013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.885136"
                                 y3="1.958072"
                                 z3="-1.67557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.464816"
                                 y3="2.972085"
                                 z3="-1.278145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.1439999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17NO3/c1-2-17-13(16)14-9-8-12(15)10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,12,13,10,11,5,7,6,9,8,14,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s5s6;s6;s9;s9;s10;s11;s2s3s4;s12s13;s2;s16;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5438606 0.2599307 0.2076259</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= 9316 NPrTT= 47379 LenC2= 8280 LenP2D= 26548.</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= 204 RedAO= T EigKep= 1.07D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34.</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">-784.649999172544</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.569550174907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.080448997636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.895769714763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.326219539855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.868689354897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027080359866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-784.962628257884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093938902987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.019249273244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056621015360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020004191386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000754918142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020136154779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131963393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020153454972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017300192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020229288846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075833874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020227380019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001908827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020229750971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002370952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020229737422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020229781381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020229782391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020229782410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.020229782429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-785.020229782</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">7.811630234366e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.141651292004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.420539062811e+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=223078627.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146662 IEndB=      146662 NGot=  2818572288 MDV=  2599801122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2599801122 LenY=  2599759065</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=  20910 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 2818571740 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=222941996.</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= 20910 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 2.58D+02 5.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 1.01D+02 3.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 3.22D-01 5.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 9.45D-05 7.85D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 9.21D-09 1.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 8.47D-13 6.63D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 3.57D-16 1.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 474 with 105 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 149.62 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">134.922 5.813 172.248 -14.653 0.801 141.694</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">189.562 11.963 293.775 -41.124 7.966 305.582</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">PT1552.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T01:06:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.78487 -18.77112 -18.73158 -14.01735 -10.03070 -10.00429 -9.94513 -9.93875 -9.93027 -9.91992 -9.91767 -9.91483 -9.91443 -9.91354 -9.91295 -9.91112 -9.88772 -0.99102 -0.96631 -0.91023 -0.84359 -0.78761 -0.73070 -0.70904 -0.68608 -0.68170 -0.64989 -0.60648 -0.56008 -0.55445 -0.53898 -0.52634 -0.49120 -0.48131 -0.46617 -0.44021 -0.43459 -0.42360 -0.41885 -0.41435 -0.40052 -0.39239 -0.38117 -0.37808 -0.37377 -0.36270 -0.35663 -0.34592 -0.34315 -0.33985 -0.33173 -0.32380 -0.32080 -0.30968 -0.30725 -0.30569 -0.29247 -0.23606 -0.23517 -0.23318 -0.21707 -0.21223 -0.20653</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.08187 -0.04719 -0.04054 0.00633 0.06079 0.07753 0.08313 0.08339 0.09401 0.09758 0.09905 0.11607 0.12130 0.12557 0.13058 0.13534 0.13761 0.14385 0.15002 0.15647 0.16482 0.16630 0.17065 0.17135 0.18067 0.19029 0.19416 0.19775 0.20138 0.20617 0.21281 0.22562 0.23106 0.24951 0.25392 0.26017 0.26840 0.27600 0.27828 0.28586 0.28814 0.29790 0.30437 0.31079 0.31903 0.32605 0.33724 0.34337 0.35295 0.36139 0.36589 0.36903 0.37109 0.37634 0.37781 0.38758 0.39962 0.40720 0.41691 0.42362 0.42810 0.44244 0.45308 0.46037 0.46822 0.47729 0.49399 0.50026 0.51070 0.53175 0.53734 0.55454 0.56963 0.60522 0.60889 0.61712 0.62347 0.64680 0.66035 0.67970 0.68191 0.71028 0.73410 0.76704 0.78130 0.79259 0.80554 0.83358 0.83859 0.86068 0.87364 0.89002 0.90375 0.90762 0.91203 0.93360 0.93829 0.94628 0.98173 0.99100 1.01330 1.02303 1.04174 1.06283 1.07099 1.07844 1.08890 1.09467 1.11288 1.12450 1.14239 1.15191 1.16208 1.21635 1.25234 1.27567 1.29002 1.33933 1.36944 1.45688 1.48709 1.65704 1.67943 1.72196 22.28853 22.36773 22.44630 22.50024 22.53293 22.54718 22.55604 22.62532 22.62812 22.63655 22.66266 22.66749 22.76737 31.49195 41.52256 41.52760 41.54838</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.229282 -0.302436 -0.301471 -0.363791 -0.486734 -0.652767 -0.403302 0.253593 0.462329 -0.419465 -0.373977 -0.218943 -0.218080 0.290478 -0.240918 -0.215603 -0.675322 0.232560 0.271391 0.256110 0.212044 0.233636 0.253584 0.347440 0.232523 0.254993 0.228329 0.228598 0.231175 0.223649 0.225029 0.208166 0.228891 0.227571</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.229282 -0.302436 -0.301471 -0.016351 0.017218 -0.184613 0.083918 0.253593 0.462329 -0.186942 -0.118984 0.009386 0.010518 0.290478 -0.009743 0.233075 -0.010694</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">-9.08220370e-01 2.13498966e-01 1.45894234e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.34921682e+02 5.81285001e+00 1.72248012e+02 -1.46527492e+01 8.01280753e-01 1.41693572e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.5875 -8.6423 -0.0007 0.0001 0.0003 4.9279 6.9905 11.4338 23.5567</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">3.1429 10.6402 23.0960 30.0566 45.3029 58.1880 82.8168 100.8952 130.0507 147.5981 204.6308 212.7512 246.5445 286.9415 307.3953 321.6967 353.6870 402.8891 432.0803 448.2914 465.6512 486.4767 569.3797 616.5653 633.1424 654.1927 664.7459 700.6966 705.6289 736.6301 770.4131 791.9309 800.0144 831.7815 849.6454 854.8636 919.6479 929.3158 954.6492 979.2162 989.5858 991.4367 998.0114 1026.6524 1033.1120 1053.8235 1063.4672 1095.4928 1110.1806 1136.3799 1139.1605 1173.4302 1175.7696 1189.1434 1194.8997 1198.0179 1205.8397 1247.6214 1267.2427 1272.1559 1328.9457 1343.4344 1354.9922 1373.0861 1382.1336 1398.6735 1416.0233 1440.7576 1453.0907 1455.0914 1461.8631 1475.6264 1480.9928 1482.4477 1494.9133 1592.6485 1606.5755 1621.4542 1659.1825 2972.2269 2994.1679 3005.1042 3007.6272 3015.4390 3032.4740 3061.9608 3075.5490 3090.8306 3090.9998 3104.7591 3118.5969 3125.7159 3137.4322 3148.5163 3165.6665 3567.5293</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">3.9796 4.8016 2.8847 2.9473 5.3100 5.3087 4.9123 3.7695 3.6036 3.8717 3.9913 4.1177 1.2023 3.9450 2.9502 3.3550 3.0888 2.8246 2.6083 2.9509 3.3752 3.7018 3.4065 6.1925 1.4235 3.0009 2.7253 8.6012 1.8593 2.7362 1.9694 3.7277 1.0948 3.1922 2.6959 1.2590 1.5787 2.0580 2.5044 1.3940 5.9241 2.3709 1.3237 2.2595 2.4260 2.7042 1.8550 1.6442 2.2467 3.4652 1.4663 1.0612 1.2908 1.1595 1.7285 2.4172 1.6972 1.1335 1.4437 1.3715 1.2793 1.7048 1.2951 1.3094 8.2601 1.2653 1.0961 2.1536 1.1049 1.1122 1.0409 1.1963 1.5528 1.8051 1.2376 6.2281 6.2478 7.3887 9.4080 1.0620 1.0357 1.0579 1.0585 1.0714 1.0866 1.1068 1.1040 1.1020 1.0987 1.1023 1.0873 1.0866 1.0916 1.0962 1.1016 1.0773</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0000 0.0003 0.0009 0.0016 0.0064 0.0106 0.0199 0.0226 0.0359 0.0497 0.0985 0.1098 0.0431 0.1914 0.1642 0.2046 0.2277 0.2701 0.2869 0.3494 0.4312 0.5162 0.6507 1.3870 0.3362 0.7567 0.7095 2.4881 0.5454 0.8748 0.6887 1.3774 0.4129 1.3012 1.1467 0.5421 0.7866 1.0472 1.3448 0.7876 3.4180 1.3731 0.7768 1.4031 1.5256 1.7694 1.2360 1.1626 1.6315 2.6365 1.1211 0.8610 1.0514 0.9660 1.4540 2.0441 1.4540 1.0395 1.3660 1.3077 1.3312 1.8128 1.4010 1.4545 9.2968 1.4584 1.2949 2.6339 1.3745 1.3874 1.3106 1.5347 2.0066 2.3373 1.6296 9.3077 9.5012 11.4453 15.2593 5.5278 5.4708 5.6289 5.6413 5.7396 5.8874 6.1137 6.1526 6.2030 6.1848 6.2607 6.2306 6.2549 6.3307 6.4025 6.5043 8.0787</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.1495 0.1854 0.4403 0.5545 0.1992 5.7122 11.5510 2.1711 0.1956 5.9873 2.7343 6.6792 0.8365 2.4206 9.9971 3.8589 5.1889 0.0267 13.2735 1.4743 7.6653 8.6349 2.4965 0.1444 172.7225 13.3743 45.1253 24.6138 40.2009 18.5699 26.7028 2.9207 3.8392 3.8310 2.2639 0.1572 6.9566 15.9192 35.6045 0.0692 0.7208 11.0931 0.4331 5.7912 36.2466 42.3553 99.7980 35.6505 15.8279 75.9549 4.0550 1.2708 35.5704 1.0977 108.1797 27.8123 68.1709 0.1309 44.8199 88.4849 2.2679 74.0221 5.7897 3.1216 1.1533 30.7278 30.7660 6.8139 26.5355 28.8638 10.6905 106.5456 63.1416 81.2550 81.7716 8.5427 47.0849 59.6605 281.4534 16.5147 22.5306 27.3959 19.7171 10.3040 39.2250 11.9443 8.0547 1.1394 36.1208 48.5543 7.5950 0.3720 11.0107 32.4290 19.4015 52.4315</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">-0.06 0.00 0.00 -0.08 0.03 0.02 -0.02 -0.07 -0.02 -0.01 -0.02 -0.04 0.03 -0.10 -0.01 0.00 -0.01 0.11 0.03 -0.07 -0.08 -0.01 -0.04 0.03 0.05 0.01 0.04 0.12 0.08 0.04 0.02 -0.05 -0.03 0.16 0.10 -0.03 0.06 -0.03 -0.10 -0.03 -0.03 -0.01 0.13 0.04 -0.10 -0.10 0.03 0.06 -0.21 0.14 0.12 0.06 -0.14 -0.05 0.05 -0.15 0.05 -0.07 -0.05 0.15 0.04 0.04 0.17 0.02 -0.03 -0.14 0.07 -0.12 -0.11 -0.03 0.02 -0.03 0.14 0.13 0.09 -0.03 -0.11 -0.03 0.21 0.16 -0.03 0.04 -0.08 -0.16 0.16 0.05 -0.15 -0.05 0.05 -0.02 -0.09 -0.06 0.12 -0.23 0.14 0.14 -0.22 0.23 0.05 -0.26 0.12 0.20 -0.03 0.14 0.02 0.07 0.00 0.03 0.20 -0.15 -0.03 0.01 0.05 -0.01 0.03 0.00 0.01 -0.02 -0.02 0.10 0.03 0.01 -0.04 -0.01 0.05 0.04 -0.07 0.00 0.03 -0.04 0.04 0.02 -0.14 -0.04 -0.04 -0.09 0.05 -0.05 -0.20 -0.03 -0.11 0.10 -0.04 -0.01 -0.17 0.02 -0.11 0.18 -0.09 0.03 0.05 0.03 0.09 0.05 -0.03 -0.01 0.04 -0.03 0.05 -0.05 -0.08 0.13 0.05 0.00 0.15 0.01 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                        id="a2"
                        x3="-3.160957"
                        y3="0.807774"
                        z3="0.706663"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.229804"
                        y3="0.103613"
                        z3="-1.546859"/>
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                        id="a4"
                        x3="-2.185544"
                        y3="-1.165566"
                        z3="0.135763"/>
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                        z3="-0.742537"/>
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                        x3="0.686135"
                        y3="-2.206878"
                        z3="0.157721"/>
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                        id="a9"
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                        y3="-0.506429"
                        z3="-0.152018"/>
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                        x3="2.997789"
                        y3="0.06076"
                        z3="-1.35944"/>
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                        x3="2.326939"
                        y3="0.335501"
                        z3="0.97426"/>
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                        z3="-1.440229"/>
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                        y3="1.715517"
                        z3="0.894202"/>
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                        y3="-0.082985"
                        z3="-0.349242"/>
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                        x3="3.096272"
                        y3="2.274101"
                        z3="-0.313331"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.925376"
                        y3="2.023806"
                        z3="0.31767"/>
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                        id="a17"
                        x3="-4.076381"
                        y3="2.865788"
                        z3="1.58148"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.080534"
                        y3="-2.944791"
                        z3="-1.769507"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.000137"
                        y3="-1.183172"
                        z3="-1.609276"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.716103"
                        y3="-2.455926"
                        z3="0.80344"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.516226"
                        y3="-2.511265"
                        z3="-0.98156"/>
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                        id="a22"
                        x3="-1.916712"
                        y3="-3.211318"
                        z3="-0.253899"/>
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                        id="a23"
                        x3="-2.305056"
                        y3="-2.187355"
                        z3="-1.674212"/>
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                        id="a24"
                        x3="-1.913993"
                        y3="-1.188265"
                        z3="1.120076"/>
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                        id="a25"
                        x3="3.153257"
                        y3="-0.579822"
                        z3="-2.236463"/>
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                        id="a26"
                        x3="1.948931"
                        y3="-0.094543"
                        z3="1.909471"/>
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                        id="a27"
                        x3="3.661167"
                        y3="1.866828"
                        z3="-2.378711"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.463765"
                        y3="2.35445"
                        z3="1.771451"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.320322"
                        y3="3.344773"
                        z3="-0.374814"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.901337"
                        y3="1.711621"
                        z3="-0.097263"/>
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                        id="a31"
                        x3="-3.369311"
                        y3="2.553447"
                        z3="-0.477297"/>
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                        id="a32"
                        x3="-4.644367"
                        y3="3.786316"
                        z3="1.353376"/>
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                        id="a33"
                        x3="-4.618323"
                        y3="2.307183"
                        z3="2.363873"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.089318"
                        y3="3.155247"
                        z3="1.981237"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.1439999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17NO3/c1-2-17-13(16)14-9-8-12(15)10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,15,12,13,10,11,5,7,6,9,8,14,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.1,16.1/rA:34O1OO1NCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s1s5s6;s6;s9;s9;s10;s11;s2s3s4;s12s13;s2;s16;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
