<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178824</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-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="3.8996"
                        y3="2.2088"
                        z3="-0.0194"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.6517"
                        y3="-2.7296"
                        z3="-0.2194"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.6994"
                        y3="-0.5653"
                        z3="0.7027"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.8106"
                        y3="0.0928"
                        z3="-0.0186"/>
                  <atom elementType="C" id="a5" x3="1.5059" y3="0.6239" z3="0.5588"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.3744"
                        y3="-1.1352"
                        z3="-0.8223"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.1491"
                        y3="-1.6215"
                        z3="-0.0847"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.5558"
                        y3="1.1191"
                        z3="-0.8535"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5125"
                        y3="-0.5664"
                        z3="1.4931"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6429"
                        y3="-0.0497"
                        z3="0.6540"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9222"
                        y3="1.3128"
                        z3="0.6377"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4025"
                        y3="-0.9369"
                        z3="-0.1012"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9734"
                        y3="1.7936"
                        z3="-0.1428"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4538"
                        y3="-0.4558"
                        z3="-0.8818"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.7392"
                        y3="0.9094"
                        z3="-0.9026"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.4453"
                        y3="-0.2324"
                        z3="0.8177"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.6527"
                        y3="1.1046"
                        z3="1.5308"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9958"
                        y3="1.3113"
                        z3="-0.1241"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.1499"
                        y3="-1.9056"
                        z3="-0.8329"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0857"
                        y3="-0.8816"
                        z3="-1.8476"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.9565"
                        y3="1.4881"
                        z3="-1.6925"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.4787"
                        y3="0.6908"
                        z3="-1.2568"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.3626"
                        y3="0.0366"
                        z3="2.3955"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.7247"
                        y3="-1.5923"
                        z3="1.8168"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.0817"
                        y3="2.6817"
                        z3="0.2093"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.3333"
                        y3="2.0110"
                        z3="1.2260"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.1918"
                        y3="-2.0026"
                        z3="-0.0929"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.1958"
                        y3="2.8566"
                        z3="-0.1590"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.0503"
                        y3="-1.1443"
                        z3="-1.4732"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.5578"
                        y3="1.2838"
                        z3="-1.5103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H15NO2/c14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,9,5,8,10,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:30OO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s1s4;s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s11;s12;s13;s14;s15;/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-22481.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=000178824.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000178824</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 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="30">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 25 7 5 7 9 5 6 8 16 17 18 7 19 20 21 22 10 23 24 11 12 13 26 14 27 15 28 15 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4147 0.9721 1.2221 1.4441 1.392 1.4469 1.5224 1.5311 1.5184 1.0991 1.0943 1.095 1.5106 1.0932 1.0949 1.0951 1.0945 1.4996 1.0956 1.0965 1.3909 1.3908 1.3948 1.0865 1.395 1.0864 1.3948 1.0861 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">8 5 5 7 5 5 5 6 6 8 3 3 3 4 4 17 4 4 4 7 7 19 2 2 3 1 1 1 4 4 21 3 3 3 10 10 23 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">25 7 9 9 6 8 16 8 16 16 4 17 18 17 18 18 7 19 20 19 20 20 3 6 6 4 21 22 21 22 22 10 23 24 23 24 24 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">107.9971 112.8326 121.5239 125.381 103.5758 113.1622 108.0311 113.1594 109.0642 109.5695 103.2462 110.3753 108.5986 112.035 112.4384 109.9189 103.4726 111.6058 112.389 110.6883 108.5371 109.9494 128.2318 124.6269 107.096 108.4031 108.9753 108.2866 112.36 110.6066 108.1206 108.9926 109.5678 108.9099 111.9846 109.9792 107.3535 119.6981 119.7166 120.5853 119.7073 120.9519 119.3408 119.6981 121.043 119.2588 120.0061 120.003 119.991 120.0053 119.9982 119.9965 119.9981 120.0051 119.9968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">25 25 25 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 4 4 19 19 20 20 3 3 23 23 24 24 9 9 12 12 9 9 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">8 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">4 21 22 4 17 18 4 17 18 2 6 2 6 10 23 24 10 23 24 3 17 18 3 17 18 3 17 18 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 2 3 2 3 2 3 11 12 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-69.8396 52.7332 170.121 -19.6283 -139.5345 99.9058 165.9568 46.0506 -74.5091 -176.9009 0.7167 -2.741 174.8766 83.6837 -39.1714 -156.3247 -90.0001 147.1448 29.9914 29.7995 148.5597 -87.0533 152.7133 -88.5265 35.8605 -85.7936 32.9666 157.3536 -29.5047 -148.5574 87.384 -152.4203 88.527 -35.5317 85.3526 -33.7002 -157.7588 62.098 -58.3935 -179.3218 179.5299 59.0384 -61.8899 -58.5255 -179.017 60.0547 -163.8609 18.4133 -44.1775 138.0967 76.5725 -101.1534 -89.9867 89.9992 31.408 -148.6061 150.6847 -29.3295 179.9914 -0.0713 0.0056 179.9429 -179.989 0.1025 -0.0032 -179.9117 -0.0064 179.9919 -179.9447 0.0536 0.0016 -179.9824 179.9117 -0.0723 0.0048 179.9953 -179.9935 -0.003 -0.0024 -179.9929 179.9816 -0.0089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7260 NPrTT= 36945 LenC2= 6718 LenP2D= 22678.</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= 180 RedAO= T EigKep= 9.51D-04 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 178</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="84">0.00120 0.00220 0.00522 0.00756 0.01010 0.01211 0.01469 0.01651 0.02127 0.02155 0.02158 0.02159 0.02164 0.02170 0.02184 0.02222 0.02241 0.03334 0.03999 0.04431 0.04912 0.05151 0.05216 0.05473 0.05827 0.05979 0.06225 0.06632 0.08452 0.08493 0.08604 0.10115 0.10230 0.12035 0.13305 0.13849 0.14161 0.15833 0.15995 0.16001 0.16003 0.16015 0.17037 0.20268 0.21979 0.22016 0.22143 0.22893 0.23602 0.23749 0.24127 0.24721 0.25454 0.28494 0.28708 0.31048 0.31263 0.32699 0.33846 0.34090 0.34148 0.34223 0.34276 0.34323 0.34422 0.34500 0.34635 0.35226 0.35248 0.35267 0.35269 0.35444 0.37695 0.38768 0.42292 0.42711 0.43163 0.45402 0.46572 0.46682 0.47031 0.48332 0.52971 0.87999</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.19221343D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00221104 0.00000234 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000136 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="168">2.78137 1.87152 2.38923 2.78299 2.63057 2.77861 2.95121 2.93305 2.90509 2.08894 2.08969 2.10297 2.90297 2.08199 2.09504 2.10281 2.08404 2.88648 2.09302 2.09150 2.67557 2.68218 2.67374 2.07417 2.66756 2.07265 2.67056 2.07090 2.67603 2.07093 2.07071 1.90840 1.98911 2.14629 2.14091 1.81751 1.97537 1.89139 1.98024 1.90802 1.88862 1.81012 1.93080 1.92770 1.96209 1.95047 1.88289 1.83672 1.98537 1.95657 1.92350 1.88807 1.87196 2.18512 2.22182 1.87605 1.96502 1.93928 1.81997 1.91758 1.92690 1.89186 1.97288 1.90692 1.83939 1.92095 1.93158 1.88888 2.11222 2.09368 2.07728 2.10562 2.08667 2.09088 2.10252 2.08110 2.09951 2.09448 2.09356 2.09515 2.09761 2.09235 2.09320 2.08885 2.09723 2.09709 -1.22850 0.93093 2.96550 -0.29055 -2.39804 1.80168 2.97386 0.86637 -1.21709 -3.06895 0.05298 -0.04975 3.07218 1.10692 -1.03842 -3.06456 -1.90130 2.23655 0.21041 0.39645 2.48269 -1.68021 2.55491 -1.64203 0.47826 -1.63344 0.45280 2.57309 -0.37292 -2.48009 1.67543 -2.52822 1.64779 -0.47987 1.64532 -0.46185 -2.58951 1.10149 -1.06993 3.12757 -3.11545 0.99631 -1.08937 -0.99491 3.11685 1.03116 -2.95083 0.21096 -0.80350 2.35829 1.23806 -1.88333 -2.04957 1.09063 0.08795 -3.05503 2.17503 -0.96795 3.14078 -0.00514 0.00056 3.13783 -3.13898 0.01389 0.00126 -3.12906 -0.00272 3.13828 -3.13997 0.00103 -0.00092 -3.13423 3.12928 -0.00403 0.00304 3.14019 -3.13796 -0.00082 -0.00124 -3.13838 3.13206 -0.00508</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="168">0.00017 -0.00002 -0.00003 -0.00014 0.00006 0.00006 -0.00001 0.00006 -0.00008 -0.00002 0.00002 -0.00004 -0.00009 -0.00006 0.00004 -0.00005 -0.00001 0.00000 -0.00006 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00006 0.00014 -0.00015 0.00011 -0.00010 0.00014 -0.00004 0.00003 -0.00005 0.00005 0.00003 -0.00014 0.00005 0.00006 -0.00011 0.00009 -0.00022 0.00023 -0.00008 0.00008 0.00004 0.00000 -0.00004 -0.00005 -0.00010 0.00004 0.00003 0.00004 0.00005 -0.00003 -0.00011 0.00003 0.00001 0.00012 -0.00001 0.00005 -0.00007 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00008 -0.00007 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00073 0.00066 0.00069 -0.00029 -0.00012 -0.00025 -0.00068 -0.00052 -0.00064 -0.00021 -0.00028 0.00017 0.00009 0.00057 0.00067 0.00072 0.00016 0.00026 0.00030 0.00071 0.00067 0.00068 0.00084 0.00080 0.00081 0.00088 0.00084 0.00085 -0.00087 -0.00113 -0.00114 -0.00098 -0.00124 -0.00125 -0.00108 -0.00134 -0.00135 -0.00011 0.00003 -0.00007 -0.00013 0.00002 -0.00008 -0.00007 0.00007 -0.00003 0.00065 0.00073 0.00083 0.00090 0.00101 0.00108 -0.00213 -0.00202 -0.00229 -0.00219 -0.00222 -0.00212 0.00008 0.00021 -0.00002 0.00011 -0.00004 0.00021 0.00006 0.00032 -0.00004 0.00012 -0.00017 0.00000 -0.00004 -0.00005 -0.00030 -0.00030 0.00007 0.00003 -0.00010 -0.00014 -0.00002 0.00001 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">0.00004 0.00001 0.00000 0.00006 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00005 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00014 -0.00004 -0.00003 -0.00001 -0.00009 0.00005 0.00000 0.00002 -0.00008 0.00010 -0.00005 0.00002 0.00003 0.00008 -0.00009 0.00001 0.00000 -0.00006 0.00005 -0.00004 0.00005 0.00000 -0.00001 0.00006 -0.00005 0.00003 -0.00002 -0.00016 0.00012 0.00002 0.00001 0.00002 0.00009 -0.00004 0.00006 -0.00015 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00025 0.00041 0.00032 -0.00050 -0.00058 -0.00062 0.00018 0.00010 0.00006 0.00035 0.00028 -0.00033 -0.00040 -0.00001 -0.00017 -0.00020 0.00073 0.00057 0.00054 0.00049 0.00052 0.00053 0.00047 0.00051 0.00051 0.00062 0.00066 0.00066 -0.00035 -0.00027 -0.00026 -0.00035 -0.00027 -0.00027 -0.00043 -0.00035 -0.00035 0.00006 -0.00002 -0.00011 -0.00001 -0.00009 -0.00019 -0.00003 -0.00011 -0.00020 -0.00001 0.00006 -0.00011 -0.00003 -0.00009 -0.00002 -0.00149 -0.00140 -0.00132 -0.00123 -0.00136 -0.00127 0.00014 0.00007 0.00005 -0.00002 -0.00015 -0.00017 -0.00006 -0.00009 0.00000 -0.00014 0.00006 -0.00007 0.00002 0.00000 0.00005 0.00003 -0.00004 0.00003 0.00009 0.00016 0.00003 -0.00004 0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">0.00021 0.00000 -0.00003 -0.00008 0.00002 0.00006 -0.00003 0.00004 -0.00010 0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00013 -0.00007 -0.00009 0.00012 -0.00024 0.00016 -0.00010 0.00015 -0.00012 0.00013 -0.00010 0.00007 0.00006 -0.00006 -0.00005 0.00007 -0.00011 0.00003 -0.00017 0.00019 -0.00003 0.00009 0.00002 0.00006 -0.00008 -0.00002 -0.00013 -0.00012 0.00015 0.00005 0.00005 -0.00001 -0.00003 -0.00001 0.00007 -0.00003 0.00001 0.00007 -0.00011 0.00004 -0.00003 0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00098 0.00107 0.00101 -0.00079 -0.00070 -0.00087 -0.00050 -0.00041 -0.00058 0.00015 0.00000 -0.00016 -0.00030 0.00056 0.00050 0.00051 0.00089 0.00083 0.00084 0.00120 0.00120 0.00121 0.00132 0.00131 0.00132 0.00151 0.00150 0.00151 -0.00121 -0.00139 -0.00140 -0.00133 -0.00151 -0.00152 -0.00151 -0.00169 -0.00169 -0.00005 0.00002 -0.00018 -0.00014 -0.00008 -0.00027 -0.00011 -0.00004 -0.00024 0.00064 0.00079 0.00072 0.00087 0.00091 0.00106 -0.00362 -0.00342 -0.00361 -0.00342 -0.00358 -0.00338 0.00022 0.00028 0.00003 0.00009 -0.00019 0.00004 0.00000 0.00023 -0.00005 -0.00001 -0.00011 -0.00007 -0.00002 -0.00005 -0.00025 -0.00028 0.00003 0.00006 0.00000 0.00003 0.00001 -0.00002 0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">2.78158 1.87152 2.38920 2.78291 2.63059 2.77867 2.95118 2.93309 2.90499 2.08895 2.08969 2.10296 2.90293 2.08195 2.09508 2.10277 2.08401 2.88647 2.09300 2.09149 2.67552 2.68218 2.67376 2.07415 2.66755 2.07264 2.67054 2.07090 2.67603 2.07093 2.07071 1.90827 1.98904 2.14621 2.14103 1.81726 1.97553 1.89128 1.98039 1.90790 1.88875 1.81002 1.93087 1.92776 1.96203 1.95042 1.88296 1.83662 1.98540 1.95640 1.92369 1.88804 1.87205 2.18514 2.22188 1.87597 1.96501 1.93916 1.81985 1.91773 1.92695 1.89192 1.97287 1.90690 1.83938 1.92102 1.93156 1.88888 2.11229 2.09357 2.07732 2.10559 2.08668 2.09090 2.10250 2.08114 2.09949 2.09449 2.09356 2.09513 2.09761 2.09236 2.09319 2.08885 2.09720 2.09712 -1.22751 0.93201 2.96651 -0.29134 -2.39875 1.80081 2.97336 0.86595 -1.21768 -3.06880 0.05298 -0.04991 3.07188 1.10747 -1.03792 -3.06404 -1.90042 2.23738 0.21125 0.39765 2.48389 -1.67900 2.55623 -1.64072 0.47958 -1.63194 0.45430 2.57460 -0.37413 -2.48148 1.67404 -2.52955 1.64628 -0.48138 1.64381 -0.46354 -2.59121 1.10145 -1.06992 3.12739 -3.11559 0.99623 -1.08964 -0.99502 3.11680 1.03093 -2.95019 0.21175 -0.80278 2.35917 1.23898 -1.88227 -2.05319 1.08721 0.08434 -3.05844 2.17145 -0.97133 3.14100 -0.00486 0.00059 3.13792 -3.13916 0.01393 0.00126 -3.12883 -0.00277 3.13827 -3.14008 0.00096 -0.00094 -3.13428 3.12903 -0.00430 0.00307 3.14024 -3.13797 -0.00079 -0.00123 -3.13841 3.13210 -0.00508</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">0.000028 0.000006 0.009460 0.002211</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">-1.267790e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 25 7 5 7 9 5 6 8 16 17 18 7 19 20 21 22 10 23 24 11 12 13 26 14 27 15 28 15 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4718 0.9904 1.2643 1.4727 1.392 1.4704 1.5617 1.5521 1.5373 1.1054 1.1058 1.1128 1.5362 1.1017 1.1086 1.1128 1.1028 1.5275 1.1076 1.1068 1.4158 1.4193 1.4149 1.0976 1.4116 1.0968 1.4132 1.0959 1.4161 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">8 5 5 7 5 5 5 6 6 8 3 3 3 4 4 17 4 4 4 7 7 19 2 2 3 1 1 1 4 4 21 3 3 3 10 10 23 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">25 7 9 9 6 8 16 8 16 16 4 17 18 17 18 18 7 19 20 19 20 20 3 6 6 4 21 22 21 22 22 10 23 24 23 24 24 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">109.3433 113.9676 122.9735 122.665 104.1354 113.1804 108.3684 113.4595 109.3214 108.2101 103.712 110.6267 110.449 112.4193 111.7535 107.8818 105.2364 113.7534 112.1035 110.2086 108.1783 107.2556 125.1982 127.3011 107.4898 112.5876 111.1128 104.2769 109.869 110.4033 108.3957 113.0378 109.2586 105.3894 110.0624 110.6716 108.2246 121.0215 119.959 119.0195 120.6433 119.5574 119.7988 120.4658 119.238 120.2931 120.0048 119.9522 120.043 120.184 119.8828 119.9315 119.6824 120.1627 120.1544</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">25 25 25 7 7 7 9 9 9 5 5 9 9 5 5 5 7 7 7 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 4 4 19 19 20 20 3 3 23 23 24 24 9 9 12 12 9 9 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">8 8 8 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">4 21 22 4 17 18 4 17 18 2 6 2 6 10 23 24 10 23 24 3 17 18 3 17 18 3 17 18 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 2 3 2 3 2 3 11 12 11 12 11 12 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-70.3877 53.3386 169.9107 -16.6471 -137.3977 103.2287 170.3898 49.6393 -69.7343 -175.838 3.0355 -2.8504 176.0231 63.4216 -59.497 -175.5862 -108.9367 128.1447 12.0555 22.7148 142.2477 -96.2687 146.3856 -94.0814 27.4021 -93.5894 25.9435 147.427 -21.3665 -142.0987 95.9954 -144.8561 94.4116 -27.4943 94.27 -26.4623 -148.3682 63.111 -61.3027 179.1966 -178.502 57.0843 -62.4164 -57.0043 178.5821 59.0813 -169.0699 12.0873 -46.037 135.1203 70.9359 -107.9069 -117.4319 62.4885 5.0393 -175.0403 124.6201 -55.4595 179.9534 -0.2947 0.0323 179.7842 -179.8501 0.7959 0.0719 -179.2821 -0.1559 179.8105 -179.9072 0.0591 -0.0528 -179.578 179.2944 -0.2308 0.1743 179.9195 -179.792 -0.0468 -0.0709 -179.8161 179.454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.8996"
                                 y3="2.2088"
                                 z3="-0.0194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.6517"
                                 y3="-2.7296"
                                 z3="-0.2194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.6994"
                                 y3="-0.5653"
                                 z3="0.7027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.8106"
                                 y3="0.0928"
                                 z3="-0.0186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.5059" y3="0.6239" z3="0.5588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.3744"
                                 y3="-1.1352"
                                 z3="-0.8223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.1491"
                                 y3="-1.6215"
                                 z3="-0.0847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.5558"
                                 y3="1.1191"
                                 z3="-0.8535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.5125"
                                 y3="-0.5664"
                                 z3="1.4931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6429"
                                 y3="-0.0497"
                                 z3="0.6540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9222"
                                 y3="1.3128"
                                 z3="0.6377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4025"
                                 y3="-0.9369"
                                 z3="-0.1012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.9734"
                                 y3="1.7936"
                                 z3="-0.1428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4538"
                                 y3="-0.4558"
                                 z3="-0.8818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.7392"
                                 y3="0.9094"
                                 z3="-0.9026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.4453"
                                 y3="-0.2324"
                                 z3="0.8177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.6527"
                                 y3="1.1046"
                                 z3="1.5308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.9958"
                                 y3="1.3113"
                                 z3="-0.1241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.1499"
                                 y3="-1.9056"
                                 z3="-0.8329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.0857"
                                 y3="-0.8816"
                                 z3="-1.8476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.9565"
                                 y3="1.4881"
                                 z3="-1.6925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.4787"
                                 y3="0.6908"
                                 z3="-1.2568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.3626"
                                 y3="0.0366"
                                 z3="2.3955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.7247"
                                 y3="-1.5923"
                                 z3="1.8168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.0817"
                                 y3="2.6817"
                                 z3="0.2093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.3333"
                                 y3="2.0110"
                                 z3="1.2260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.1918"
                                 y3="-2.0026"
                                 z3="-0.0929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.1958"
                                 y3="2.8566"
                                 z3="-0.1590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.0503"
                                 y3="-1.1443"
                                 z3="-1.4732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.5578"
                                 y3="1.2838"
                                 z3="-1.5103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2/c14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,9,5,8,10,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:30OO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s1s4;s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.914106 0.000000 4.296317 2.353027 0.000000 2.379785 3.559089 2.326056 0.000000 2.928485 3.547001 1.444073 1.522399 0.000000 3.762076 2.423488 2.335816 1.531074 2.399200 0.000000 4.716006 1.222062 1.392044 2.388258 2.362884 1.510596 0.000000 1.414697 4.862959 3.663056 1.518444 2.538091 2.545299 3.727485 0.000000 5.427340 2.994570 1.446871 3.709821 2.522631 3.744169 2.522618 4.989840 0.000000 6.022757 3.634540 2.398871 4.506258 3.221450 4.415481 3.288084 5.537611 1.499624 0.000000 5.926884 4.868324 3.225565 4.931382 3.497525 5.156072 4.308696 5.680641 2.500071 1.390928 0.000000 7.044046 3.543428 3.225853 5.314463 4.259963 4.835089 3.617017 6.347789 2.500233 1.390843 2.416156 0.000000 6.886635 5.797116 4.446205 6.030158 4.682368 6.135027 5.353624 6.602310 3.781772 2.408916 1.394765 2.789854 0.000000 7.868692 4.739628 4.446538 6.347345 5.276334 5.867967 4.814656 7.184400 3.782014 2.408933 2.789736 1.395000 2.415927 0.000000 7.798702 5.743613 4.944987 6.659442 5.452364 6.446933 5.565060 7.298179 4.281233 2.781609 2.415936 2.416161 1.394832 1.394868 0.000000 2.620416 3.887902 2.768396 1.099089 2.135779 2.156728 2.831335 2.152132 4.028883 5.094110 5.588390 5.961331 6.799040 7.108853 7.475305 0.000000 2.944646 4.332008 2.093585 2.182914 1.094261 3.327857 3.208594 3.050719 2.735279 3.600301 3.690648 4.824499 4.967541 5.859337 5.918794 2.347231 0.000000 3.041138 4.056644 2.071975 2.188463 1.095022 2.893680 2.937068 2.668813 2.901045 3.069283 3.015803 4.074723 3.998439 4.847235 4.815372 3.044675 1.792467 0.000000 4.260530 2.701178 3.187385 2.184448 3.322339 1.093174 2.154928 3.051883 4.540584 5.350343 6.184413 5.683565 7.187150 6.761151 7.442364 2.368827 4.109743 3.935859 0.000000 4.022825 2.849999 2.919915 2.195490 2.897147 1.094943 2.128964 2.674365 4.243851 4.566456 5.201478 4.816317 5.971393 5.639161 6.166860 3.061666 3.942850 2.994519 1.791846 0.000000 2.051368 5.027039 3.879167 2.184054 2.814149 2.824498 3.939712 1.095099 5.138383 5.387520 5.409462 6.093582 6.136661 6.747439 6.766922 3.082231 3.498089 2.517038 3.506211 2.529393 0.000000 2.042263 5.236532 4.438529 2.161782 3.484023 2.819777 4.219809 1.094457 5.835630 6.455500 6.704292 7.164896 7.615179 8.023707 8.228434 2.494747 3.991017 3.714650 2.947320 2.923685 1.772742 0.000000 5.358782 3.939336 2.087031 3.987510 2.685085 4.383893 3.344537 5.204005 1.095630 2.163201 2.674117 3.367849 4.043055 4.531961 4.800070 4.130607 2.439214 3.133448 5.150958 4.984091 5.462144 6.099628 0.000000 6.261321 2.708143 2.079425 4.325113 3.386692 4.096121 2.669772 5.727554 1.096486 2.138881 3.356172 2.631214 4.512317 4.002757 4.768737 4.498492 3.606535 3.893341 4.704423 4.672394 5.946031 6.460258 1.766161 0.000000 0.972059 5.947340 4.057315 2.613013 2.615308 4.016615 4.726406 1.948341 5.011643 5.475413 5.205423 6.577775 6.130003 7.331246 7.134567 2.999056 2.505124 2.517962 4.704695 4.233197 2.248822 2.839849 4.862019 5.944730 0.000000 5.382693 5.338791 3.323106 4.732909 3.229591 5.276471 4.590784 5.387310 2.718096 2.160907 1.086454 3.405108 2.147278 3.876138 3.396000 5.294768 3.135388 2.781557 6.299040 5.431732 5.214734 6.456514 2.491635 3.701785 4.579928 0.000000 7.405839 2.937690 3.325334 5.424042 4.582161 4.704741 3.362576 6.584712 2.719948 2.161705 3.405633 1.086361 3.876148 2.146531 3.395557 5.978269 5.203006 4.598228 5.393586 4.757375 6.422515 7.287293 3.700871 2.442884 7.060014 4.311091 0.000000 7.126278 6.783254 5.255902 6.613255 5.254157 6.884879 6.239956 7.006093 4.652576 3.393972 2.154091 3.875991 1.086137 3.400147 2.154022 7.389186 5.425208 4.467514 7.962449 6.687283 6.486541 8.049460 4.743932 5.459197 6.290727 2.470257 4.962279 0.000000 8.749727 5.118007 5.256371 7.121673 6.174699 6.457594 5.402723 7.959885 4.652841 3.393922 3.875829 2.154215 3.400137 1.086093 2.154078 7.890742 6.826842 5.771756 7.268593 6.153022 7.488182 8.726870 5.473618 4.699406 8.266469 4.962226 2.468994 4.297033 0.000000 8.637478 6.701693 5.996223 7.611634 6.440893 7.374300 6.560626 8.141807 5.367318 3.867694 3.400167 3.400351 2.154130 2.154074 1.086085 8.471603 6.917421 5.724053 8.368977 6.995629 7.519285 9.059484 5.866045 5.833884 7.954440 4.291102 4.290385 2.480878 2.480847 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0018613 0.3575769 0.2981824</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.94096 -9.93661 -9.91401 -9.91213 -9.90667 -9.90604 -9.90470 -9.90403 -9.90134 -9.90046 -0.96477 -0.95663 -0.88546 -0.79409 -0.75582 -0.70166 -0.68442 -0.66645 -0.64783 -0.61239 -0.55773 -0.54422 -0.54183 -0.49877 -0.48931 -0.46952 -0.45401 -0.43840 -0.42263 -0.41425 -0.40739 -0.39708 -0.39472 -0.38197 -0.37922 -0.37158 -0.34917 -0.34428 -0.34274 -0.33012 -0.31809 -0.30881 -0.30324 -0.29914 -0.27906 -0.23429 -0.23296 -0.22755 -0.20566 -0.19774</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.03984 -0.03902 -0.00933 0.02607 0.07108 0.07585 0.08974 0.09808 0.10990 0.11476 0.11853 0.12255 0.12638 0.13263 0.13952 0.14223 0.14692 0.15823 0.16817 0.16983 0.17832 0.17970 0.19346 0.20830 0.21406 0.21887 0.22728 0.23284 0.24761 0.26479 0.26587 0.27377 0.28434 0.28960 0.29691 0.30443 0.31713 0.32330 0.32767 0.33129 0.34685 0.35062 0.36146 0.36681 0.37130 0.38498 0.38663 0.39291 0.39586 0.40786 0.41148 0.41768 0.42469 0.43084 0.44827 0.45544 0.46573 0.47814 0.50356 0.51234 0.52046 0.53467 0.55141 0.58884 0.61327 0.61958 0.62423 0.62904 0.65469 0.66563 0.67070 0.70259 0.72101 0.75462 0.78022 0.80141 0.81759 0.82935 0.83701 0.86584 0.87330 0.89650 0.90440 0.92730 0.93337 0.95007 0.96865 0.98195 0.99717 1.01356 1.03181 1.04636 1.05918 1.08606 1.11237 1.12501 1.13913 1.14445 1.16875 1.18437 1.24103 1.25477 1.29647 1.32870 1.35646 1.42426 1.45998 1.54481 1.68178 1.70563 22.30469 22.41453 22.50900 22.53163 22.55982 22.57919 22.62124 22.63492 22.67349 22.68281 22.69009 22.80137 31.50855 41.49514 41.57561</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="180">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="180">-18.76338 -18.72983 -14.02761 -9.99041 -9.94689 -9.94096 -9.93661 -9.91401 -9.91213 -9.90667 -9.90604 -9.90470 -9.90403 -9.90134 -9.90046 -0.96477 -0.95663 -0.88546 -0.79409 -0.75582 -0.70166 -0.68442 -0.66645 -0.64783 -0.61239 -0.55773 -0.54422 -0.54183 -0.49877 -0.48931 -0.46952 -0.45401 -0.43840 -0.42263 -0.41425 -0.40739 -0.39708 -0.39472 -0.38197 -0.37922 -0.37158 -0.34917 -0.34428 -0.34274 -0.33012 -0.31809 -0.30881 -0.30324 -0.29914 -0.27906 -0.23429 -0.23296 -0.22755 -0.20566 -0.19774 -0.03984 -0.03902 -0.00933 0.02607 0.07108 0.07585 0.08974 0.09808 0.10990 0.11476 0.11853 0.12255 0.12638 0.13263 0.13952 0.14223 0.14692 0.15823 0.16817 0.16983 0.17832 0.17970 0.19346 0.20830 0.21406 0.21887 0.22728 0.23284 0.24761 0.26479 0.26587 0.27377 0.28434 0.28960 0.29691 0.30443 0.31713 0.32330 0.32767 0.33129 0.34685 0.35062 0.36146 0.36681 0.37130 0.38498 0.38663 0.39291 0.39586 0.40786 0.41148 0.41768 0.42469 0.43084 0.44827 0.45544 0.46573 0.47814 0.50356 0.51234 0.52046 0.53467 0.55141 0.58884 0.61327 0.61958 0.62423 0.62904 0.65469 0.66563 0.67070 0.70259 0.72101 0.75462 0.78022 0.80141 0.81759 0.82935 0.83701 0.86584 0.87330 0.89650 0.90440 0.92730 0.93337 0.95007 0.96865 0.98195 0.99717 1.01356 1.03181 1.04636 1.05918 1.08606 1.11237 1.12501 1.13913 1.14445 1.16875 1.18437 1.24103 1.25477 1.29647 1.32870 1.35646 1.42426 1.45998 1.54481 1.68178 1.70563 22.30469 22.41453 22.50900 22.53163 22.55982 22.57919 22.62124 22.63492 22.67349 22.68281 22.69009 22.80137 31.50855 41.49514 41.57561</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.9902 -96.8567 -85.1289</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7746 0.9937 -0.3654</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9983 -4.8648 6.8630 -5.7746 0.9937 -0.3654</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-76.6630 38.3698 5.5398 -37.1178 -50.7745 -34.0868 -0.1033 -3.4509 7.8885 0.5191</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3723.7745 -1135.7622 -404.3573 -273.3447 62.5903 -32.4681 -3.9311 2.8835 -0.6366 -813.6455 -626.4229 -242.1619 -8.3598 16.5418 5.4495</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="3.713973"
                                 y3="2.338836"
                                 z3="-0.735514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.848968"
                                 y3="-2.957814"
                                 z3="0.425199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.739082"
                                 y3="-0.633019"
                                 z3="0.81053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.852658"
                                 y3="0.098498"
                                 z3="-0.02362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.45132"
                                 y3="0.603313"
                                 z3="0.445808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.606741"
                                 y3="-1.379237"
                                 z3="-0.429627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.322737"
                                 y3="-1.79169"
                                 z3="0.305956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.456173"
                                 y3="0.950814"
                                 z3="-1.151731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.55731"
                                 y3="-0.634749"
                                 z3="1.504345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.674647"
                                 y3="0.008184"
                                 z3="0.685002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.338378"
                                 y3="1.171928"
                                 z3="1.143026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.060252"
                                 y3="-0.560658"
                                 z3="-0.556882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.371675"
                                 y3="1.761434"
                                 z3="0.377083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.089312"
                                 y3="0.026499"
                                 z3="-1.324301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.748198"
                                 y3="1.190686"
                                 z3="-0.859691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.541791"
                                 y3="0.130662"
                                 z3="0.840102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.517727"
                                 y3="1.28516"
                                 z3="1.313852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.91156"
                                 y3="1.137396"
                                 z3="-0.367722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.433269"
                                 y3="-2.056574"
                                 z3="-0.161477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.431796"
                                 y3="-1.489011"
                                 z3="-1.518867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.79532"
                                 y3="0.916794"
                                 z3="-2.04635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.448583"
                                 y3="0.563709"
                                 z3="-1.437213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.451931"
                                 y3="-0.115071"
                                 z3="2.476743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.782315"
                                 y3="-1.699912"
                                 z3="1.703728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.851672"
                                 y3="2.811282"
                                 z3="-0.616941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.049701"
                                 y3="1.617149"
                                 z3="2.103847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.556612"
                                 y3="-1.468944"
                                 z3="-0.909497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.879936"
                                 y3="2.660355"
                                 z3="0.743896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.384105"
                                 y3="-0.424658"
                                 z3="-2.278519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.548998"
                                 y3="1.644339"
                                 z3="-1.454366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2/c14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,9,5,8,10,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:30OO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s1s4;s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.132701 0.000000 4.480196 2.359074 0.000000 2.503552 3.682018 2.387075 0.000000 3.086610 3.611770 1.472692 1.561713 0.000000 3.891478 2.512449 2.362834 1.552101 2.455990 0.000000 4.885070 1.264327 1.392037 2.453994 2.402526 1.536185 0.000000 1.471837 4.955966 3.706964 1.537306 2.586953 2.583042 3.767987 0.000000 5.665954 2.922124 1.470379 3.807914 2.586096 3.782292 2.511818 5.067228 0.000000 6.040450 3.902983 2.500597 4.583316 3.191091 4.636552 3.516750 5.530593 1.527458 0.000000 6.443721 5.265854 3.583175 5.427722 3.895028 5.782377 4.784086 6.236315 2.562583 1.415848 0.000000 6.463796 3.895433 3.116299 4.985533 3.832930 4.739946 3.701965 5.750595 2.552054 1.419347 2.443133 0.000000 7.195671 6.331465 4.776987 6.455094 4.960570 6.801181 5.887891 7.043713 3.864332 2.459391 1.414881 2.825639 0.000000 7.209596 5.241844 4.432727 6.083088 4.907478 5.934775 5.042790 6.612679 3.853508 2.457420 2.821988 1.411613 2.446311 0.000000 7.551004 6.324155 5.123594 6.742639 5.392988 6.868385 5.997306 7.214277 4.370657 2.843238 2.449249 2.451135 1.413199 1.416096 0.000000 2.718132 4.118510 2.905041 1.105420 2.179205 2.183192 2.984116 2.155778 4.222524 5.220180 5.979330 5.814841 7.118274 6.976175 7.560217 0.000000 3.183336 4.386317 2.130500 2.231376 1.105814 3.365217 3.243591 3.154118 2.833393 3.495336 3.861547 4.439439 5.001062 5.456087 5.697646 2.377844 0.000000 3.071197 4.171738 2.133635 2.228358 1.112843 3.034949 3.033555 2.669184 2.966937 3.011945 3.584082 3.427949 4.392068 4.260999 4.685959 3.064387 1.793590 0.000000 4.441615 2.799113 3.198429 2.236168 3.372226 1.101743 2.177843 3.166308 4.552062 5.574096 6.740686 5.707265 7.821412 6.945172 7.912374 2.408098 4.124691 4.074678 0.000000 4.112181 2.905533 3.004014 2.221053 3.033002 1.108648 2.156758 2.671494 4.336397 4.895049 6.076252 4.686764 6.916669 5.728636 6.768133 3.069228 4.068887 3.245654 1.779771 0.000000 2.141126 4.990935 3.846012 2.182736 2.848765 2.814448 3.877851 1.112757 5.123949 5.316622 6.049138 5.289420 6.679692 5.995238 6.655885 3.083315 3.613710 2.532787 3.577799 2.489636 0.000000 2.045265 5.369072 4.499435 2.182120 3.539904 2.860534 4.284560 1.102827 5.928578 6.504333 7.286316 6.663642 8.116813 7.557857 8.240986 2.489169 4.083965 3.739447 3.086138 2.878846 1.796941 0.000000 5.804740 3.739299 2.112592 4.149425 2.874567 4.404608 3.266927 5.438310 1.107577 2.172685 2.644588 3.462387 4.056445 4.628581 4.868487 4.323054 2.681886 3.393930 5.081772 5.115515 5.662840 6.308314 0.000000 6.517514 2.424467 2.061725 4.408065 3.446205 4.017429 2.528525 5.757150 1.106776 2.179828 3.314088 2.835732 4.521690 4.179915 4.870640 4.774384 3.788515 3.900056 4.623564 4.556327 5.806007 6.507825 1.793997 0.000000 0.990368 6.195107 4.285315 2.776910 2.822331 4.201849 4.937280 2.027996 5.291138 5.480874 5.720278 5.958237 6.389078 6.599293 6.800260 3.128093 2.799361 2.574498 4.923589 4.413875 2.373915 2.876553 5.389639 6.240371 0.000000 6.465505 5.670135 3.809624 5.555677 4.004261 6.089276 5.121127 6.430976 2.767251 2.177741 1.097603 3.438377 2.179483 3.919587 3.442284 5.922118 3.668904 3.886886 6.977886 6.546458 6.417856 7.475062 2.385897 3.573409 5.731675 0.000000 6.504501 3.128093 2.987888 4.762701 3.895993 4.191877 3.141997 5.571528 2.742466 2.176755 3.434853 1.096801 3.922382 2.181188 3.446616 5.622593 4.688276 3.630207 5.079740 4.034742 5.091513 6.361803 3.810500 2.735293 6.151333 4.341353 0.000000 7.743351 7.350369 5.673277 7.244309 5.722112 7.731263 6.861508 7.767524 4.740868 3.449751 2.179706 3.921505 1.095874 3.440890 2.179168 7.841596 5.599176 5.149128 8.749404 7.885131 7.442078 8.861004 4.738878 5.434009 6.869439 2.507489 5.018232 0.000000 7.771774 5.625467 5.156191 6.652478 5.644468 6.341912 5.540997 7.067600 4.727046 3.448486 3.917857 2.176032 3.439677 1.095891 2.180590 7.615918 6.313205 4.954179 7.322677 5.961092 6.327613 7.939500 5.595177 4.924822 7.219214 5.015450 2.510873 4.347200 0.000000 8.323207 7.338298 6.187075 7.695529 6.379515 7.835605 7.027254 8.040854 5.466423 3.939009 3.443321 3.444031 2.180369 2.182890 1.095774 8.544979 6.678113 5.590660 8.892969 7.652028 7.403970 9.062258 5.944333 5.945206 7.538763 4.348345 4.352446 2.512427 2.513355 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8770478 0.3472539 0.2895074</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= 177 177 177 177 177 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7260 NPrTT= 36945 LenC2= 6691 LenP2D= 22450.</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= 180 RedAO= T EigKep= 1.01D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 179 179 179 179 179 MxSgAt= 30 MxSgA2= 30.</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">-670.294567115887</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.282841723673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011725392214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.487209865284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204368141611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.466534028003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020675837281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.576464941367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109930913364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.590209233117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013744291751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.590751044897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000541811779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.590846557676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095512779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.590851682954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005125278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.591038580105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186897151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.591038688411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.591038756518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.591038833853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.591038853003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.591038853496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.591038853586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.591038853606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-670.591038854</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">6.684078953947e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.522959007823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.204252419422e+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=135772945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117970 IEndB=      117970 NGot=   939524096 MDV=   806715932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715932 LenY=   806683091</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=  16290 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">-3.69560046e-01 1.20381544e+00 9.13621662e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027163860 0.025431559 0.014289234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031874305 -0.051974809 0.001361740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008392357 -0.016212595 0.007174266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006695919 -0.004536936 -0.015904584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002600005 0.005319846 0.004683343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009939187 0.001844353 0.006794773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016041996 0.036092808 0.000421512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003008378 -0.016250369 -0.003722458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003018400 -0.008970933 0.000972764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005436596 -0.003659976 0.016512270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000936754 0.012226313 0.000338486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006653315 -0.011898653 -0.006284140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001939131 0.012963614 -0.001179045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005360283 -0.007454249 -0.006822075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010042836 0.005101195 -0.007490493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004523680 0.000244057 0.001781759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351865 0.005991942 0.006028809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001543055 0.012375833 -0.006304130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001320085 -0.005592485 -0.004255317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198628 0.000771122 -0.008102763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008501441 -0.003814798 -0.011233374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006197566 -0.000041681 -0.000521105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001849307 0.004706358 0.004725500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001241405 -0.006286730 0.000465094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009983080 0.011191534 0.006074657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004091479 0.003293411 0.005607749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003872167 -0.005699647 0.001711406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001784724 0.006622344 -0.000131367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003727852 -0.004207905 -0.003447730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005241553 0.002425477 -0.003544782</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051974809</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010847459</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">-670.609593360789</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609634991444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041630655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609634781722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000209722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609635142316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000360594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609635184919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609635200337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609635200617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609635200643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609635200631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-670.609635201</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">6.672836508642e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.480011620920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.183468001437e+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=135772945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117970 IEndB=      117970 NGot=   939524096 MDV=   806715932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715932 LenY=   806683091</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=  16290 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="180">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-18.768287 -18.732031 -14.034719 -9.996702 -9.954674 -9.947726 -9.941505 -9.924342 -9.922351 -9.914253 -9.913702 -9.913672 -9.913269 -9.912974 -9.910021 -0.946470 -0.934225 -0.870568 -0.785075 -0.748333 -0.698675 -0.680913 -0.663399 -0.645418 -0.609801 -0.553437 -0.542648 -0.540374 -0.494620 -0.479299 -0.467290 -0.449448 -0.432127 -0.414794 -0.414231 -0.403851 -0.395307 -0.387166 -0.380095 -0.373770 -0.368227 -0.353518 -0.342062 -0.338812 -0.325436 -0.318205 -0.310643 -0.304470 -0.295242 -0.283310 -0.233924 -0.233221 -0.228862 -0.208425 -0.201121 -0.048497 -0.044927 -0.019619 0.019291 0.066857 0.072831 0.083505 0.088288 0.102543 0.107318 0.113463 0.117743 0.124041 0.126152 0.130019 0.132847 0.140717 0.144231 0.151733 0.162360 0.164618 0.172205 0.178817 0.193382 0.207015 0.208220 0.210964 0.225639 0.241543 0.253959 0.256235 0.264757 0.273170 0.277840 0.292192 0.294712 0.301177 0.315613 0.321583 0.331061 0.338583 0.341055 0.353744 0.359020 0.363851 0.372202 0.383209 0.385363 0.391343 0.393980 0.402571 0.405328 0.416496 0.426163 0.435253 0.443984 0.454945 0.470841 0.476623 0.489207 0.497691 0.514141 0.527950 0.553146 0.592440 0.609700 0.614958 0.624930 0.641176 0.650645 0.671336 0.680247 0.704103 0.720392 0.765039 0.777828 0.798086 0.807632 0.836408 0.837093 0.870889 0.895302 0.902936 0.922807 0.936650 0.946615 0.962247 0.971755 0.987649 0.998932 1.026927 1.034162 1.055525 1.083874 1.090369 1.097933 1.117841 1.130752 1.151903 1.162126 1.216649 1.240672 1.275526 1.329401 1.350185 1.409355 1.467379 1.516492 1.653711 1.712035 22.296972 22.398698 22.493628 22.525280 22.549440 22.572189 22.613667 22.615771 22.651106 22.667362 22.673337 22.769866 31.493658 41.477843 41.570401</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">29.118981 29.117577 22.045722 15.957569 15.959706 15.958221 15.957147 15.957645 15.955538 15.955938 15.955502 15.955036 15.956104 15.956185 15.954756 2.390723 2.541231 2.076338 1.483781 1.489928 1.622829 1.605532 1.624400 1.583625 1.633615 1.433339 1.406567 1.516185 1.389894 1.270047 1.139236 1.284544 1.332543 1.394178 1.307000 1.417478 1.394207 1.075351 1.191064 1.263225 1.500171 1.328150 2.142538 1.392067 1.106991 1.410121 1.422120 1.364971 1.475697 1.991830 1.244906 1.492900 1.897117 1.937119 2.306640 1.427840 1.401044 2.065310 1.499843 1.135618 1.372701 1.635803 1.223075 1.306767 1.464658 1.332688 1.157113 1.272015 1.145790 1.548319 1.275129 1.311412 1.432594 1.277598 1.395861 1.725750 1.349832 1.350951 1.550982 1.070675 1.452429 1.081283 1.224192 1.407749 1.540851 1.279526 1.388545 1.307926 1.641777 1.513009 1.617112 2.030747 1.564123 1.505879 1.483173 2.046429 2.131339 1.841309 1.827635 1.767289 1.716021 2.014268 1.804425 1.654947 1.870196 1.919233 2.124751 2.254635 1.964873 2.107734 1.938927 1.979085 2.135423 1.876467 2.046729 1.973268 2.346124 2.513680 2.258092 2.300751 2.009568 2.153032 3.148094 2.273837 2.043700 2.198334 2.317925 2.490801 2.491112 2.443041 2.635135 2.511246 2.799258 2.727138 2.687367 2.964308 2.901957 2.909676 3.014563 2.877064 2.865406 2.876979 2.893413 2.977935 2.935138 2.723622 2.960939 2.895450 2.913978 2.636890 2.637628 2.687021 2.671536 2.657963 2.621669 2.819560 2.739989 2.777741 2.792212 2.809571 3.295620 3.013521 3.355481 4.672600 5.127231 57.409242 57.408445 57.408731 57.409678 57.406424 57.398549 57.399961 57.398849 57.384477 57.376194 57.395688 57.381636 80.074480 105.850865 105.843744</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.672836508642D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2219.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T03:16:07.000+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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.418294 -0.223465 -0.097309 -0.087516 -0.437194 -0.585716 0.166659 -0.411167 -0.609367 0.512188 -0.401683 -0.385934 -0.244859 -0.238941 -0.240048 0.282051 0.235526 0.224403 0.256603 0.244702 0.193405 0.234376 0.227039 0.253499 0.347080 0.233866 0.269964 0.230605 0.234479 0.235049</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="50">-9.94773 -9.94151 -9.92434 -9.92235 -9.91425 -9.91370 -9.91367 -9.91327 -9.91297 -9.91002 -0.94647 -0.93423 -0.87057 -0.78507 -0.74833 -0.69867 -0.68091 -0.66340 -0.64542 -0.60980 -0.55344 -0.54265 -0.54037 -0.49462 -0.47930 -0.46729 -0.44945 -0.43213 -0.41479 -0.41423 -0.40385 -0.39531 -0.38717 -0.38010 -0.37377 -0.36823 -0.35352 -0.34206 -0.33881 -0.32544 -0.31820 -0.31064 -0.30447 -0.29524 -0.28331 -0.23392 -0.23322 -0.22886 -0.20842 -0.20112</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.04850 -0.04493 -0.01962 0.01929 0.06686 0.07283 0.08350 0.08829 0.10254 0.10732 0.11346 0.11774 0.12404 0.12615 0.13002 0.13285 0.14072 0.14423 0.15173 0.16236 0.16462 0.17221 0.17882 0.19338 0.20701 0.20822 0.21096 0.22564 0.24154 0.25396 0.25624 0.26476 0.27317 0.27784 0.29219 0.29471 0.30118 0.31561 0.32158 0.33106 0.33858 0.34106 0.35374 0.35902 0.36385 0.37220 0.38321 0.38536 0.39134 0.39398 0.40257 0.40533 0.41650 0.42616 0.43525 0.44398 0.45495 0.47084 0.47662 0.48921 0.49769 0.51414 0.52795 0.55315 0.59244 0.60970 0.61496 0.62493 0.64118 0.65065 0.67134 0.68025 0.70410 0.72039 0.76504 0.77783 0.79809 0.80763 0.83641 0.83709 0.87089 0.89530 0.90294 0.92281 0.93665 0.94661 0.96225 0.97176 0.98765 0.99893 1.02693 1.03416 1.05552 1.08387 1.09037 1.09793 1.11784 1.13075 1.15190 1.16213 1.21665 1.24067 1.27553 1.32940 1.35019 1.40936 1.46738 1.51649 1.65371 1.71203 22.29697 22.39870 22.49363 22.52528 22.54944 22.57219 22.61367 22.61577 22.65111 22.66736 22.67334 22.76987 31.49366 41.47784 41.57040</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="180">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">1.13237 0.85947 0.94829 0.90732 1.10492 1.00380 1.32231 0.35704 0.27657 0.52683 1.13251 0.85919 0.97254 0.85521 1.20614 1.06643 1.10754 0.40031 0.25661 0.40272 1.15923 0.83105 0.82598 0.67302 1.00440 0.95343 1.11631 0.18657 0.04281 0.33912 1.17432 0.81412 0.72723 0.54590 0.87386 0.85271 0.89696 0.06170 0.01279 0.12050 1.17432 0.81425 0.73071 0.65616 0.86154 0.83337 0.93969 0.08097 0.10497 0.21647 1.17423 0.81417 0.72176 0.67465 0.89325 0.87767 0.91763 0.17830 0.10547 0.20412 1.17458 0.81413 0.79225 0.23840 0.85797 0.84770 0.76917 0.11476 0.05672 0.15448 1.17443 0.81422 0.74402 0.62616 0.96305 0.72055 0.89404 0.24755 0.07125 0.13444 1.17426 0.81418 0.72683 0.72176 0.78956 0.98298 0.88836 0.05366 0.24050 0.16838 1.17441 0.81401 0.75780 0.38115 0.83847 0.86330 0.87710 0.01025 -0.08080 -0.13053 1.17440 0.81407 0.75228 0.55025 0.84963 0.86487 0.89594 0.16141 0.14738 0.22158 1.17439 0.81404 0.75211 0.56233 0.84826 0.88363 0.88032 0.14971 0.21455 0.08841 1.17442 0.81416 0.75594 0.52097 0.84421 0.87849 0.87982 0.13721 0.18198 0.03457 1.17442 0.81414 0.75568 0.52642 0.84104 0.86361 0.89791 0.10556 0.07724 0.17381 1.17443 0.81417 0.75567 0.53426 0.85379 0.86380 0.88345 0.18932 0.09037 0.08022 0.51547 0.21692 0.51528 0.24633 0.51260 0.26759 0.50967 0.23187 0.50688 0.25790 0.51352 0.29668 0.51683 0.25031 0.51360 0.26108 0.50338 0.23285 0.49093 0.16693 0.51614 0.25259 0.51408 0.22689 0.51595 0.25676 0.51579 0.25561 0.51569 0.25391</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.438910 -0.259196 -0.131911 -0.080094 -0.412460 -0.561253 0.179831 -0.389693 -0.560462 0.494831 -0.431814 -0.367757 -0.221767 -0.229833 -0.239485 0.267607 0.238390 0.219803 0.258461 0.235222 0.189799 0.232862 0.225322 0.263771 0.342145 0.231277 0.259031 0.227289 0.228596 0.230400</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.15419955e-01 1.25411071e+00 -1.46605030e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0559 3.1876 -0.3726</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3786</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.6156 -102.6046 -83.0849</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.1914 2.0534 5.5249</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1528 -9.8362 9.6834 -9.1914 2.0534 5.5249</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.2770 44.1054 -4.9543 -43.0307 -36.7950 -14.0830 -12.2655 -4.4864 -2.2263 5.8391</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3676.3650 -1276.9461 -518.2222 -203.0567 171.4222 113.0193 99.7469 80.7228 77.2996 -840.9456 -644.1926 -275.8809 59.1067 28.1927 36.1192</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">-670.6096352</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.519E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.367E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1136092,-7.3130104,7.1994012,-6.8335585,1.5266213,4.1076498</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.41542 1.2541107 -0.146605</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.71397341"
                        y3="2.33883593"
                        z3="-0.73551374">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015857 0.000037463 0.000001694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007265 0.000023706 -0.000008402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000043170 -0.000034033 0.000026293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007288 0.000036443 -0.000013296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010886 -0.000002520 0.000007000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008450 -0.000007891 -0.000001254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017291 -0.000020391 -0.000012913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017423 -0.000047178 0.000000043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019719 0.000002545 -0.000004856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020117 0.000028260 0.000015792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005051 -0.000022014 0.000010323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016329 -0.000006277 -0.000022928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010251 -0.000000133 -0.000017979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007361 -0.000008621 -0.000002310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001239 0.000006251 0.000011565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006923 -0.000012327 0.000010009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001632 0.000000319 -0.000002761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001522 -0.000009055 -0.000005477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002740 0.000006947 0.000000293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000028 0.000002415 -0.000001916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009444 0.000010205 0.000000529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002823 0.000011975 0.000009234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008025 0.000005588 -0.000008972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003618 0.000005881 0.000001640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002338 -0.000008262 0.000010041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000030 -0.000003675 -0.000003156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004086 -0.000000041 0.000002232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002291 -0.000003614 0.000000907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001244 0.000005321 -0.000001711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001317 0.000002712 0.000000335</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.84896789"
                        y3="-2.95781445"
                        z3="0.42519907"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.7390815"
                        y3="-0.63301923"
                        z3="0.81053046"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.85265786"
                        y3="0.09849782"
                        z3="-0.02361954"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.45132018"
                        y3="0.60331278"
                        z3="0.44580833"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.60674083"
                        y3="-1.3792373"
                        z3="-0.42962721"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.32273717"
                        y3="-1.79168987"
                        z3="0.30595557"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.4561733"
                        y3="0.95081375"
                        z3="-1.15173123"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.55731038"
                        y3="-0.63474885"
                        z3="1.50434511"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67464698"
                        y3="0.00818362"
                        z3="0.68500183"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.33837775"
                        y3="1.17192811"
                        z3="1.14302619"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.06025191"
                        y3="-0.5606584"
                        z3="-0.55688175"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.37167531"
                        y3="1.76143377"
                        z3="0.37708342"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.08931218"
                        y3="0.02649854"
                        z3="-1.3243013"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.74819786"
                        y3="1.19068625"
                        z3="-0.85969054"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.54179111"
                        y3="0.13066175"
                        z3="0.84010171"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5177269"
                        y3="1.28515988"
                        z3="1.31385183"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.91155968"
                        y3="1.13739648"
                        z3="-0.36772204"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.43326861"
                        y3="-2.05657382"
                        z3="-0.16147669"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4317965"
                        y3="-1.48901088"
                        z3="-1.51886739"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.79532024"
                        y3="0.91679428"
                        z3="-2.04635033"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.44858314"
                        y3="0.563709"
                        z3="-1.43721309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.45193082"
                        y3="-0.11507075"
                        z3="2.47674276"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.78231502"
                        y3="-1.69991152"
                        z3="1.70372825"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.85167171"
                        y3="2.81128233"
                        z3="-0.61694101"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.04970135"
                        y3="1.61714891"
                        z3="2.10384722"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.55661246"
                        y3="-1.46894404"
                        z3="-0.90949687"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.87993559"
                        y3="2.66035488"
                        z3="0.74389616"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.38410459"
                        y3="-0.42465793"
                        z3="-2.27851895"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.54899783"
                        y3="1.64433895"
                        z3="-1.45436623"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15NO2/c14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,9,5,8,10,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:30OO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s1s4;s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s11;s12;s13;s14;s15;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178824</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.71397"
                        y3="2.33884"
                        z3="-0.73551"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.84897"
                        y3="-2.95781"
                        z3="0.4252"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.73908"
                        y3="-0.63302"
                        z3="0.81053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.85266"
                        y3="0.0985"
                        z3="-0.02362"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.45132"
                        y3="0.60331"
                        z3="0.44581"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.60674"
                        y3="-1.37924"
                        z3="-0.42963"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.32274"
                        y3="-1.79169"
                        z3="0.30596"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.45617"
                        y3="0.95081"
                        z3="-1.15173"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.55731"
                        y3="-0.63475"
                        z3="1.50435"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67465"
                        y3="0.00818"
                        z3="0.6850"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.33838"
                        y3="1.17193"
                        z3="1.14303"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.06025"
                        y3="-0.56066"
                        z3="-0.55688"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.37168"
                        y3="1.76143"
                        z3="0.37708"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.08931"
                        y3="0.0265"
                        z3="-1.3243"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.7482"
                        y3="1.19069"
                        z3="-0.85969"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.54179"
                        y3="0.13066"
                        z3="0.8401"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.51773"
                        y3="1.28516"
                        z3="1.31385"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.91156"
                        y3="1.1374"
                        z3="-0.36772"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.43327"
                        y3="-2.05657"
                        z3="-0.16148"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4318"
                        y3="-1.48901"
                        z3="-1.51887"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.79532"
                        y3="0.91679"
                        z3="-2.04635"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.44858"
                        y3="0.56371"
                        z3="-1.43721"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.45193"
                        y3="-0.11507"
                        z3="2.47674"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.78232"
                        y3="-1.69991"
                        z3="1.70373"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.85167"
                        y3="2.81128"
                        z3="-0.61694"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0497"
                        y3="1.61715"
                        z3="2.10385"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.55661"
                        y3="-1.46894"
                        z3="-0.9095"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.87994"
                        y3="2.66036"
                        z3="0.7439"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.3841"
                        y3="-0.42466"
                        z3="-2.27852"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.5490"
                        y3="1.64434"
                        z3="-1.45437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 12 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H15NO2/c14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,9,5,8,10,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:30OO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s1s4;s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s11;s12;s13;s14;s15;/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-16822.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=000178824-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178824</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 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="30">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000121 0.000040 0.063490 0.024715</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">-4.168508e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">958.6503814590</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.713973"
                                 y3="2.338836"
                                 z3="-0.735514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.848968"
                                 y3="-2.957814"
                                 z3="0.425199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.739082"
                                 y3="-0.633019"
                                 z3="0.81053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.852658"
                                 y3="0.098498"
                                 z3="-0.02362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.45132"
                                 y3="0.603313"
                                 z3="0.445808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.606741"
                                 y3="-1.379237"
                                 z3="-0.429627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.322737"
                                 y3="-1.79169"
                                 z3="0.305956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.456173"
                                 y3="0.950814"
                                 z3="-1.151731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.55731"
                                 y3="-0.634749"
                                 z3="1.504345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.674647"
                                 y3="0.008184"
                                 z3="0.685002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.338378"
                                 y3="1.171928"
                                 z3="1.143026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.060252"
                                 y3="-0.560658"
                                 z3="-0.556882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.371675"
                                 y3="1.761434"
                                 z3="0.377083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.089312"
                                 y3="0.026499"
                                 z3="-1.324301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.748198"
                                 y3="1.190686"
                                 z3="-0.859691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.541791"
                                 y3="0.130662"
                                 z3="0.840102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.517727"
                                 y3="1.28516"
                                 z3="1.313852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.91156"
                                 y3="1.137396"
                                 z3="-0.367722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.433269"
                                 y3="-2.056574"
                                 z3="-0.161477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.431796"
                                 y3="-1.489011"
                                 z3="-1.518867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.79532"
                                 y3="0.916794"
                                 z3="-2.04635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.448583"
                                 y3="0.563709"
                                 z3="-1.437213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.451931"
                                 y3="-0.115071"
                                 z3="2.476743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.782315"
                                 y3="-1.699912"
                                 z3="1.703728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.851672"
                                 y3="2.811282"
                                 z3="-0.616941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.049701"
                                 y3="1.617149"
                                 z3="2.103847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.556612"
                                 y3="-1.468944"
                                 z3="-0.909497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.879936"
                                 y3="2.660355"
                                 z3="0.743896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.384105"
                                 y3="-0.424658"
                                 z3="-2.278519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.548998"
                                 y3="1.644339"
                                 z3="-1.454366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2/c14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,9,5,8,10,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:30OO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s1s4;s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.132700 0.000000 4.480195 2.359073 0.000000 2.503552 3.682018 2.387075 0.000000 3.086610 3.611769 1.472692 1.561713 0.000000 3.891477 2.512449 2.362833 1.552101 2.455990 0.000000 4.885071 1.264326 1.392037 2.453995 2.402526 1.536186 0.000000 1.471836 4.955966 3.706964 1.537305 2.586953 2.583042 3.767987 0.000000 5.665954 2.922123 1.470379 3.807914 2.586096 3.782291 2.511817 5.067228 0.000000 6.040449 3.902983 2.500597 4.583317 3.191091 4.636552 3.516750 5.530592 1.527458 0.000000 6.443721 5.265854 3.583176 5.427722 3.895028 5.782377 4.784086 6.236315 2.562584 1.415848 0.000000 6.463795 3.895433 3.116299 4.985533 3.832930 4.739946 3.701965 5.750595 2.552054 1.419348 2.443132 0.000000 7.195670 6.331465 4.776987 6.455094 4.960569 6.801180 5.887890 7.043712 3.864332 2.459391 1.414881 2.825638 0.000000 7.209595 5.241844 4.432727 6.083088 4.907478 5.934775 5.042789 6.612678 3.853508 2.457420 2.821987 1.411612 2.446311 0.000000 7.551004 6.324154 5.123594 6.742640 5.392988 6.868385 5.997306 7.214277 4.370657 2.843238 2.449249 2.451135 1.413199 1.416095 0.000000 2.718133 4.118510 2.905041 1.105421 2.179205 2.183192 2.984116 2.155778 4.222523 5.220180 5.979330 5.814841 7.118273 6.976175 7.560217 0.000000 3.183336 4.386316 2.130500 2.231376 1.105814 3.365216 3.243591 3.154118 2.833393 3.495336 3.861547 4.439440 5.001062 5.456087 5.697647 2.377844 0.000000 3.071196 4.171737 2.133634 2.228357 1.112842 3.034949 3.033555 2.669183 2.966936 3.011945 3.584083 3.427949 4.392068 4.260999 4.685960 3.064387 1.793590 0.000000 4.441615 2.799113 3.198429 2.236168 3.372227 1.101743 2.177844 3.166309 4.552062 5.574097 6.740687 5.707266 7.821413 6.945172 7.912374 2.408099 4.124692 4.074678 0.000000 4.112181 2.905533 3.004013 2.221052 3.033002 1.108648 2.156758 2.671495 4.336396 4.895049 6.076251 4.686763 6.916668 5.728635 6.768132 3.069229 4.068887 3.245653 1.779771 0.000000 2.141125 4.990935 3.846011 2.182735 2.848764 2.814447 3.877851 1.112757 5.123949 5.316621 6.049138 5.289420 6.679691 5.995238 6.655885 3.083314 3.613709 2.532787 3.577799 2.489636 0.000000 2.045265 5.369072 4.499434 2.182119 3.539904 2.860533 4.284560 1.102827 5.928577 6.504333 7.286316 6.663641 8.116813 7.557857 8.240986 2.489170 4.083965 3.739446 3.086138 2.878846 1.796941 0.000000 5.804740 3.739299 2.112593 4.149426 2.874567 4.404609 3.266927 5.438310 1.107577 2.172685 2.644589 3.462387 4.056445 4.628580 4.868487 4.323054 2.681886 3.393930 5.081773 5.115515 5.662840 6.308314 0.000000 6.517514 2.424467 2.061726 4.408065 3.446206 4.017429 2.528524 5.757150 1.106776 2.179828 3.314089 2.835733 4.521691 4.179915 4.870640 4.774384 3.788516 3.900056 4.623564 4.556326 5.806006 6.507825 1.793997 0.000000 0.990368 6.195107 4.285314 2.776910 2.822330 4.201848 4.937280 2.027995 5.291138 5.480874 5.720278 5.958237 6.389078 6.599293 6.800261 3.128092 2.799361 2.574498 4.923589 4.413874 2.373915 2.876553 5.389640 6.240372 0.000000 6.465504 5.670135 3.809624 5.555676 4.004261 6.089275 5.121126 6.430975 2.767251 2.177741 1.097603 3.438377 2.179483 3.919586 3.442284 5.922118 3.668903 3.886886 6.977886 6.546457 6.417855 7.475061 2.385897 3.573410 5.731675 0.000000 6.504500 3.128092 2.987888 4.762700 3.895992 4.191877 3.141996 5.571528 2.742466 2.176756 3.434853 1.096802 3.922382 2.181188 3.446616 5.622593 4.688276 3.630207 5.079740 4.034741 5.091512 6.361802 3.810500 2.735293 6.151332 4.341353 0.000000 7.743351 7.350369 5.673278 7.244309 5.722112 7.731264 6.861509 7.767524 4.740869 3.449751 2.179707 3.921505 1.095874 3.440890 2.179168 7.841596 5.599176 5.149129 8.749405 7.885131 7.442078 8.861004 4.738878 5.434010 6.869440 2.507490 5.018232 0.000000 7.771774 5.625467 5.156191 6.652479 5.644468 6.341913 5.540997 7.067601 4.727046 3.448486 3.917857 2.176032 3.439677 1.095891 2.180590 7.615918 6.313206 4.954180 7.322677 5.961092 6.327613 7.939500 5.595177 4.924822 7.219215 5.015450 2.510873 4.347200 0.000000 8.323206 7.338298 6.187076 7.695529 6.379515 7.835605 7.027254 8.040854 5.466424 3.939009 3.443321 3.444030 2.180368 2.182889 1.095774 8.544979 6.678113 5.590660 8.892969 7.652028 7.403970 9.062258 5.944333 5.945206 7.538763 4.348345 4.352446 2.512427 2.513355 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.385161"
                                 y3="-2.666688"
                                 z3="0.005835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.943132"
                                 y3="2.955096"
                                 z3="0.210907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.61211"
                                 y3="0.78834"
                                 z3="-0.661343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.690579"
                                 y3="-0.266184"
                                 z3="-0.14552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.229833"
                                 y3="-0.54792"
                                 z3="-0.620697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.594399"
                                 y3="1.099106"
                                 z3="0.586431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.318118"
                                 y3="1.759354"
                                 z3="0.04325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.269786"
                                 y3="-1.389994"
                                 z3="0.729053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.710473"
                                 y3="1.040931"
                                 z3="-1.252093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.839844"
                                 y3="0.318166"
                                 z3="-0.520478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.623775"
                                 y3="-0.662084"
                                 z3="-1.1756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.115091"
                                 y3="0.625109"
                                 z3="0.837673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.667369"
                                 y3="-1.32738"
                                 z3="-0.489901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.154193"
                                 y3="-0.038548"
                                 z3="1.525042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.933654"
                                 y3="-1.018134"
                                 z3="0.863092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.332685"
                                 y3="-0.157851"
                                 z3="-1.038783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.195231"
                                 y3="-1.023589"
                                 z3="-1.618377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.684428"
                                 y3="-1.206889"
                                 z3="0.091139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.463448"
                                 y3="1.755056"
                                 z3="0.418141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.481377"
                                 y3="0.977714"
                                 z3="1.682601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.657442"
                                 y3="-1.505487"
                                 z3="1.650966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.304641"
                                 y3="-1.151291"
                                 z3="1.026245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.697031"
                                 y3="0.743123"
                                 z3="-2.318797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.85055"
                                 y3="2.1376"
                                 z3="-1.200632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.480183"
                                 y3="-3.035093"
                                 z3="-0.155787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.42088"
                                 y3="-0.903812"
                                 z3="-2.226854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.517795"
                                 y3="1.392338"
                                 z3="1.345188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.269114"
                                 y3="-2.082012"
                                 z3="-1.008912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.362966"
                                 y3="0.210873"
                                 z3="2.571551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.742102"
                                 y3="-1.53085"
                                 z3="1.396247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2/c14-9-11-6-12(15)13(8-11)7-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,9,5,8,10,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:30OO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s1s4;s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8770479 0.3472539 0.2895074</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= 7260 NPrTT= 36945 LenC2= 6691 LenP2D= 22450.</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= 180 RedAO= T EigKep= 1.01D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 179 179 179 179 179 MxSgAt= 30 MxSgA2= 30.</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">-670.333638351549</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.267747864206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065890487344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.505412788655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237664924450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.475938322764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029474465891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.576765709103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100827386339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.608931233338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032165524234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609495216646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000563983308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609614317895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119101250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609624504333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010186437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609666773068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042268735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609666723854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609666899915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609667150595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609667183988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609667184399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609667184484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609667184478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-670.609667184</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">6.672834778309e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.480011499048e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.183467972574e+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=135773245.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118270 IEndB=      118270 NGot=   939524096 MDV=   806715632</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715632 LenY=   806682791</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=  16290 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523612 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=135663829.</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= 16290 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 1.79D+02 5.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 7.32D+01 2.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 2.06D-01 4.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 9.06D-05 7.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 1.43D-08 9.88D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 9.28D-13 8.50D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 3.62D-16 1.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 422 with 93 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 133.98 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">151.137 23.448 129.310 -2.517 11.580 121.493</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">227.110 56.937 247.946 -10.374 40.906 238.705</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">PT1606.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T03:26:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.76828 -18.73204 -14.03473 -9.99671 -9.95467 -9.94772 -9.94151 -9.92434 -9.92235 -9.91425 -9.91370 -9.91368 -9.91327 -9.91298 -9.91003 -0.94647 -0.93422 -0.87057 -0.78509 -0.74833 -0.69867 -0.68091 -0.66340 -0.64542 -0.60980 -0.55344 -0.54265 -0.54037 -0.49463 -0.47930 -0.46731 -0.44945 -0.43213 -0.41479 -0.41423 -0.40385 -0.39530 -0.38716 -0.38009 -0.37376 -0.36823 -0.35352 -0.34206 -0.33881 -0.32544 -0.31820 -0.31064 -0.30447 -0.29524 -0.28331 -0.23392 -0.23321 -0.22886 -0.20843 -0.20112</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.04850 -0.04492 -0.01962 0.01929 0.06686 0.07284 0.08350 0.08828 0.10255 0.10732 0.11346 0.11774 0.12404 0.12615 0.13002 0.13285 0.14071 0.14424 0.15175 0.16237 0.16462 0.17220 0.17883 0.19338 0.20702 0.20821 0.21096 0.22565 0.24155 0.25395 0.25625 0.26475 0.27317 0.27784 0.29221 0.29472 0.30118 0.31563 0.32159 0.33109 0.33856 0.34105 0.35375 0.35903 0.36385 0.37219 0.38320 0.38533 0.39133 0.39400 0.40250 0.40532 0.41651 0.42616 0.43526 0.44400 0.45497 0.47083 0.47662 0.48920 0.49770 0.51414 0.52797 0.55314 0.59244 0.60972 0.61496 0.62494 0.64117 0.65064 0.67134 0.68027 0.70410 0.72039 0.76505 0.77784 0.79809 0.80764 0.83641 0.83711 0.87088 0.89531 0.90294 0.92282 0.93665 0.94661 0.96225 0.97176 0.98766 0.99894 1.02693 1.03416 1.05554 1.08387 1.09037 1.09794 1.11785 1.13075 1.15192 1.16212 1.21664 1.24067 1.27553 1.32940 1.35020 1.40936 1.46740 1.51648 1.65372 1.71205 22.29697 22.39870 22.49363 22.52528 22.54943 22.57220 22.61367 22.61577 22.65110 22.66737 22.67333 22.76986 31.49365 41.47785 41.57039</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.438919 -0.259208 -0.131993 -0.080096 -0.412387 -0.561122 0.179798 -0.389679 -0.560350 0.494804 -0.431663 -0.367904 -0.221724 -0.229820 -0.239539 0.267585 0.238381 0.219794 0.258412 0.235175 0.189789 0.232862 0.225295 0.263743 0.342143 0.231246 0.259061 0.227280 0.228594 0.230441</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.096776 -0.259208 -0.131993 0.187489 0.045788 -0.067535 0.179798 0.032971 -0.071311 0.494804 -0.200417 -0.108842 0.005557 -0.001226 -0.009098</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">-5.16214749e-01 -1.22070779e+00 -1.02032284e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.51137393e+02 2.34484126e+01 1.29309946e+02 -2.51663435e+00 1.15801658e+01 1.21492709e+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">-6.5168 -0.0006 -0.0004 0.0005 7.0143 11.5017 20.6789 29.3321 44.3719</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">20.4510 29.2632 44.2978 77.7261 94.7579 129.7293 187.4579 205.9670 228.5665 284.7969 296.3599 346.8373 348.7233 403.2425 411.2617 460.2102 504.2838 538.7576 599.7551 614.3098 617.3614 655.6778 707.1662 748.0773 784.5837 811.0209 840.2093 858.0175 906.0479 914.9732 922.8400 950.9506 964.3988 980.3089 989.6913 998.8964 1025.4154 1038.9782 1048.4869 1073.4064 1089.6235 1107.5697 1145.9826 1167.2681 1172.8874 1187.3909 1190.8522 1209.7963 1225.2216 1249.3181 1255.5513 1277.6646 1299.5517 1318.0156 1328.3510 1348.6228 1356.5883 1375.0552 1383.4511 1406.6881 1442.2174 1451.0662 1459.4989 1465.5170 1484.3695 1497.4230 1595.3402 1613.6881 1637.3914 2929.5736 2945.2683 2983.4808 2992.9447 3015.1562 3033.6149 3044.3301 3077.1722 3086.8891 3114.1881 3123.3466 3134.8308 3146.2205 3163.7709 3565.8416</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.0261 5.3157 4.2699 4.0514 3.0844 3.4017 2.6528 3.5146 5.1826 3.9617 1.2490 3.4907 2.8740 2.8201 1.9720 3.1765 4.5020 2.8922 4.7048 4.0639 5.6555 5.2862 1.7824 2.2515 3.3747 3.3725 2.6513 1.2458 1.5018 1.4460 1.5146 1.9726 4.4717 1.3918 5.8339 1.3308 2.3491 3.2519 1.9901 1.8550 1.7401 2.2878 1.3277 1.4748 1.0594 1.1149 1.7033 2.5579 1.4144 1.4132 1.9800 1.5549 1.3938 1.2909 1.3210 1.4309 1.4079 1.2459 5.9341 2.4161 2.1095 1.0970 1.1208 1.0848 2.1954 1.1094 6.0707 6.0402 10.0959 1.0679 1.0690 1.0600 1.0673 1.0880 1.0905 1.1018 1.0957 1.0958 1.0876 1.0865 1.0913 1.0961 1.1015 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0010 0.0027 0.0049 0.0144 0.0163 0.0337 0.0549 0.0878 0.1595 0.1893 0.0646 0.2474 0.2059 0.2702 0.1965 0.3964 0.6745 0.4946 0.9971 0.9036 1.2700 1.3390 0.5252 0.7424 1.2240 1.3070 1.1028 0.5404 0.7264 0.7132 0.7600 1.0510 2.4504 0.7881 3.3667 0.7823 1.4553 2.0682 1.2890 1.2593 1.2173 1.6535 1.0273 1.1839 0.8587 0.9261 1.4232 2.2057 1.2510 1.2995 1.8390 1.4955 1.3869 1.3212 1.3733 1.5334 1.5266 1.3880 6.6917 2.8168 2.5851 1.3609 1.4066 1.3728 2.8501 1.4657 9.1033 9.2671 15.9479 5.4002 5.4634 5.5590 5.6328 5.8279 5.9127 6.0162 6.1127 6.1522 6.2144 6.2448 6.3184 6.3924 6.4958 7.9886</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0563 0.3154 2.1654 8.2080 8.2463 0.6717 2.8485 5.6707 6.3299 8.3681 146.0107 2.4949 3.6166 0.1679 5.3730 4.7876 11.7494 7.2675 8.1733 3.2265 3.6498 15.8552 59.6763 35.3635 3.4202 8.1810 17.0005 0.0859 1.5216 3.6113 9.6864 7.0498 95.7078 0.0773 0.3926 0.7894 5.3921 2.5519 5.9414 27.8161 16.5208 5.1674 2.8297 21.7600 0.2417 1.3786 3.8520 6.5322 32.8779 21.7935 100.1452 6.3375 6.9947 16.9496 6.8172 11.1170 7.8082 22.6504 6.9998 49.4784 6.4133 7.6392 26.6805 7.3976 11.2082 9.2627 0.9208 4.8309 323.5245 52.6493 47.7759 39.8622 14.7392 3.6090 44.4958 8.3169 20.8751 23.4634 9.1156 0.7845 10.0508 35.1847 23.2452 7.6978</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">205.11028</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2057.74528 5197.17980 6233.83425</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 0.00283 0.00318 -0.00284 0.99999 0.0034 -0.00317 -0.0034 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.87705 0.34725 0.28951</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">650540.3</scalar>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.247778</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.261853</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.262797</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.204459</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-670.361889</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-670.347814</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-670.346870</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-670.405208</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">164.315</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">53.397</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">122.783</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.859</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.566</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">162.538</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">47.436</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">48.357</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.590</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.879</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.057</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.947</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.559</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.950</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.857</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.253</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.079</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.890</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.505</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.690</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.437</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.582</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.181</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.578</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.172</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.463</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.446</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.922</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.338</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.765</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.241</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.648</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.164</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.568</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.958</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.002</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.995</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.421</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.902673e-94</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.841652e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.925133</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.115461e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.062436</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.564446</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.292283e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.465804</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.888063</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000178824</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3121 -3.1027 -0.2593</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3787</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.8607 0.7086 0.0578</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9040 -12.9289 11.0250 8.8607 0.7086 0.0578</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.4577 -46.3665 0.0960 -36.2856 22.2559 19.4229 -1.9651 -1.0608 -9.4142 -5.1052</array>
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                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,9,5,8,10,4,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,12.3,15.1/rA:30OO1NCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2s3s6;s1s4;s3;s9;s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s8;s8;s9;s9;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
