<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263191</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.34086"
                        y3="-1.43057"
                        z3="-0.05056"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.78981"
                        y3="2.05643"
                        z3="0.7756"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.64127"
                        y3="0.71922"
                        z3="-0.30381"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.46296"
                        y3="0.27981"
                        z3="-1.20147"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.74466"
                        y3="0.03818"
                        z3="-0.4390"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.42884"
                        y3="-0.26132"
                        z3="0.30132"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.45051"
                        y3="0.17391"
                        z3="1.33297"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.56057"
                        y3="2.10777"
                        z3="0.20057"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.88307"
                        y3="-1.12994"
                        z3="0.32608"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.79212"
                        y3="0.96689"
                        z3="-0.49213"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.64124"
                        y3="0.85983"
                        z3="0.68093"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06523"
                        y3="-1.36619"
                        z3="1.03043"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.97486"
                        y3="0.72455"
                        z3="0.21404"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.11306"
                        y3="-0.43996"
                        z3="0.97501"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.58078"
                        y3="-0.03575"
                        z3="-0.0580"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.14216"
                        y3="-0.66279"
                        z3="-1.71718"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.59665"
                        y3="1.04288"
                        z3="-1.99963"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.99809"
                        y3="0.83443"
                        z3="2.10167"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.78509"
                        y3="-0.73178"
                        z3="1.88795"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.10169"
                        y3="2.7634"
                        z3="-0.55837"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.57121"
                        y3="2.5135"
                        z3="0.40556"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.0463"
                        y3="2.17805"
                        z3="1.11909"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.05978"
                        y3="-1.84922"
                        z3="0.36635"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.69182"
                        y3="1.87515"
                        z3="-1.08213"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.1719"
                        y3="-2.2741"
                        z3="1.62213"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.78949"
                        y3="1.44521"
                        z3="0.16963"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.0345"
                        y3="-0.62713"
                        z3="1.52278"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.20905"
                        y3="0.52984"
                        z3="-0.76263"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.05347"
                        y3="-0.81776"
                        z3="-0.62899"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.26269"
                        y3="-0.55673"
                        z3="0.62987"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C12H15NO2"/>
               <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/c1-10(14)8-12(15)13(2)9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,12,13,9,10,7,4,11,5,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s3;s5;s5;s2s7;s9;s10;s12s13;s11;s4;s4;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s15;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-16548.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=000263191.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263191</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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">6 11 4 6 8 5 16 17 9 10 7 11 18 19 20 21 22 12 23 13 24 15 14 25 14 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2242 1.2095 1.4894 1.3957 1.4795 1.5108 1.1213 1.1123 1.4032 1.4009 1.5158 1.521 1.1099 1.1136 1.1029 1.1082 1.1031 1.3962 1.094 1.3987 1.0877 1.4936 1.3996 1.0889 1.3979 1.0886 1.0882 1.1005 1.1026 1.0998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 4 6 3 3 3 5 5 16 4 4 9 1 1 3 6 6 6 11 11 18 3 3 3 20 20 21 5 5 12 5 5 13 2 2 7 9 9 14 10 10 14 12 12 13 11 11 11 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 8 8 5 16 17 16 17 17 9 10 10 3 7 7 11 18 19 18 19 19 20 21 22 21 22 22 12 23 23 13 24 24 7 15 15 14 25 25 14 26 26 13 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">118.1913 116.2266 122.8424 111.8388 108.246 108.6147 109.9001 111.7091 106.3225 119.471 120.6085 119.9204 120.3868 121.2193 118.276 111.4309 111.5623 107.9489 110.3429 110.1934 105.1474 110.244 110.9121 111.9409 106.8034 107.83 108.9274 119.9618 119.5493 120.4889 119.8853 120.3441 119.7704 120.5813 123.6884 115.7302 120.1277 119.8759 119.9964 120.183 119.836 119.981 119.9215 120.0121 120.0664 111.575 112.3747 111.3855 107.8161 106.8541 106.5261</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 6 6 8 8 8 4 4 8 8 4 4 4 6 6 6 3 3 16 16 17 17 4 4 10 10 4 4 9 9 1 1 1 3 3 3 6 6 18 18 19 19 5 5 23 23 5 5 24 24 2 2 2 7 7 7 9 9 25 25 10 10 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">5 16 17 5 16 17 1 7 1 7 20 21 22 20 21 22 9 10 9 10 9 10 12 23 12 23 13 24 13 24 11 18 19 11 18 19 2 15 2 15 2 15 14 25 14 25 14 26 14 26 28 29 30 28 29 30 13 27 13 27 12 27 12 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">88.0258 -33.1878 -148.2309 -73.7781 165.0083 49.9653 10.6207 -173.2788 171.1445 -12.755 -33.634 -151.7183 86.3924 165.4884 47.4041 -74.4852 -76.1898 103.9223 44.0617 -135.8261 161.8258 -18.0621 -179.7408 0.3451 0.1479 -179.7663 179.6613 -0.1794 -0.2261 179.9333 102.6533 -133.5208 -18.4747 -73.4132 50.4128 165.4589 106.9963 -73.118 -17.5175 162.3682 -133.1948 46.6909 0.0003 179.8787 179.9136 -0.2079 0.1568 -179.8043 179.9984 0.0373 -18.8136 -140.0506 100.5061 161.3046 40.0676 -79.3756 -0.07 179.853 -179.9483 -0.0254 -0.0087 -179.9316 179.9523 0.0294</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</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= 6651 LenP2D= 22289.</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= 9.59D-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 11 out of a maximum of 155</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">0.00126 0.00305 0.00500 0.00606 0.00649 0.00779 0.01001 0.01476 0.02061 0.02085 0.02095 0.02103 0.02105 0.02111 0.02112 0.02121 0.02474 0.02817 0.03805 0.05049 0.05702 0.05959 0.06569 0.07153 0.07271 0.07490 0.07596 0.09566 0.10023 0.13032 0.13492 0.15275 0.15926 0.15980 0.16000 0.16000 0.16001 0.16011 0.16055 0.16179 0.16296 0.16401 0.20724 0.21992 0.22002 0.22413 0.23533 0.24134 0.24900 0.24996 0.25393 0.25730 0.26987 0.30344 0.31020 0.31690 0.31956 0.32250 0.32464 0.32684 0.32745 0.33009 0.33346 0.33362 0.33415 0.33575 0.33658 0.34056 0.34402 0.34693 0.34949 0.34998 0.35051 0.35532 0.41671 0.41785 0.42970 0.45416 0.45792 0.45916 0.48212 0.50152 0.81555 0.97563</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.06841265D-07.</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">0.00211992 0.00000198 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000031 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">2.40812 2.38317 2.81115 2.61890 2.79203 2.88264 2.08606 2.09145 2.68287 2.67592 2.92157 2.91040 2.08056 2.08252 2.08651 2.07979 2.09237 2.66723 2.07255 2.67329 2.07419 2.86754 2.67600 2.07099 2.67023 2.07090 2.07077 2.08026 2.08916 2.09362 2.06575 2.03780 2.17540 1.97065 1.85133 1.88881 1.93139 1.92258 1.89630 2.09577 2.11133 2.07608 2.14088 2.09242 2.04949 1.92002 1.96137 1.83918 1.90769 1.91780 1.91679 1.89453 1.94137 1.94785 1.87814 1.88178 1.91769 2.10278 2.08206 2.09829 2.10653 2.08694 2.08970 2.11051 2.14788 2.02464 2.09804 2.09204 2.09307 2.09446 2.09330 2.09542 2.08847 2.09732 2.09740 1.93231 1.92679 1.90821 1.93536 1.89785 1.86160 1.88065 -0.23746 -2.26967 -1.16684 2.99823 0.96603 0.07178 -3.10016 3.11122 -0.06072 -0.60764 -2.67080 1.46383 2.63462 0.57146 -1.57709 -1.15617 1.98821 0.91596 -2.22284 3.01320 -0.12560 3.14079 -0.01153 -0.00354 3.12732 3.13968 0.00282 0.00085 -3.13601 1.63578 -2.51758 -0.43057 -1.47635 0.65348 2.74049 1.78581 -1.33705 -0.37557 2.78475 -2.48011 0.68021 0.00287 3.13597 -3.12790 0.00521 0.00252 -3.13913 3.13937 -0.00228 -0.24313 -2.39305 1.84738 2.87929 0.72937 -1.31338 0.00054 3.13828 -3.13256 0.00518 -0.00321 -3.14095 3.13844 0.00070</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">0.00009 0.00005 0.00003 -0.00003 0.00004 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00005 -0.00012 0.00017 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00013 -0.00015 0.00028 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00003 0.00003 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00007 0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 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="145">0.00007 0.00006 0.00010 -0.00005 0.00005 0.00007 0.00004 -0.00003 0.00000 0.00000 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00007 -0.00005 0.00013 0.00001 0.00011 -0.00019 0.00000 -0.00001 0.00009 -0.00003 0.00004 -0.00001 -0.00010 -0.00017 0.00030 -0.00011 0.00010 -0.00007 0.00001 0.00008 -0.00001 0.00002 0.00011 -0.00002 -0.00011 -0.00006 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 -0.00003 -0.00007 0.00009 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00006 0.00007 -0.00001 0.00002 0.00034 0.00026 0.00019 0.00026 0.00017 0.00011 0.00006 0.00093 0.00014 0.00101 0.00065 0.00071 0.00057 0.00057 0.00063 0.00050 -0.00078 -0.00087 -0.00063 -0.00073 -0.00053 -0.00062 -0.00013 -0.00005 -0.00004 0.00005 0.00015 0.00012 0.00005 0.00003 0.00077 0.00077 0.00077 -0.00008 -0.00007 -0.00008 -0.00023 0.00005 -0.00029 -0.00001 -0.00033 -0.00005 0.00001 0.00003 -0.00007 -0.00005 -0.00005 -0.00004 -0.00002 -0.00001 -0.00013 -0.00020 -0.00021 -0.00041 -0.00049 -0.00049 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">0.00016 0.00013 0.00003 -0.00012 -0.00001 0.00012 -0.00012 -0.00001 0.00000 0.00001 -0.00010 -0.00021 0.00004 -0.00004 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 0.00004 -0.00021 0.00011 -0.00011 -0.00031 -0.00006 -0.00014 0.00027 0.00036 -0.00010 0.00001 0.00009 -0.00015 -0.00022 0.00036 0.00018 0.00004 -0.00019 -0.00007 0.00010 -0.00007 0.00008 -0.00010 -0.00002 -0.00010 -0.00001 0.00015 -0.00006 -0.00011 0.00017 -0.00007 0.00001 0.00006 -0.00001 -0.00026 0.00028 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00023 -0.00004 0.00005 0.00013 0.00027 -0.00018 -0.00203 -0.00158 -0.00180 -0.00143 -0.00097 -0.00120 -0.00010 -0.00047 -0.00077 -0.00114 -0.00134 -0.00121 -0.00131 -0.00069 -0.00056 -0.00066 -0.00133 -0.00127 -0.00190 -0.00184 -0.00137 -0.00130 0.00013 0.00009 0.00006 0.00002 -0.00014 -0.00005 -0.00008 0.00001 0.00077 0.00085 0.00067 0.00113 0.00121 0.00103 0.00006 -0.00040 -0.00007 -0.00053 -0.00001 -0.00047 -0.00002 -0.00007 0.00002 -0.00003 0.00005 0.00008 -0.00004 -0.00001 0.00181 0.00183 0.00204 0.00228 0.00230 0.00251 -0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00002 -0.00004 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">0.00024 0.00019 0.00013 -0.00017 0.00004 0.00019 -0.00008 -0.00004 0.00000 0.00001 -0.00006 -0.00025 0.00002 -0.00006 0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00006 -0.00002 0.00001 -0.00007 -0.00002 0.00002 -0.00002 -0.00002 -0.00012 -0.00002 -0.00001 -0.00003 -0.00026 0.00024 -0.00010 -0.00020 -0.00026 -0.00014 0.00026 0.00045 -0.00013 0.00004 0.00009 -0.00026 -0.00039 0.00066 0.00007 0.00014 -0.00026 -0.00005 0.00018 -0.00008 0.00010 0.00001 -0.00004 -0.00021 -0.00006 0.00020 -0.00006 -0.00015 0.00022 -0.00007 0.00000 0.00007 -0.00003 -0.00033 0.00037 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00001 -0.00004 -0.00028 -0.00002 -0.00001 0.00021 0.00026 -0.00015 -0.00169 -0.00132 -0.00161 -0.00117 -0.00080 -0.00109 -0.00003 0.00046 -0.00063 -0.00013 -0.00070 -0.00051 -0.00074 -0.00012 0.00007 -0.00017 -0.00211 -0.00214 -0.00253 -0.00256 -0.00189 -0.00193 0.00000 0.00004 0.00003 0.00007 0.00001 0.00007 -0.00003 0.00004 0.00154 0.00162 0.00143 0.00106 0.00114 0.00095 -0.00017 -0.00035 -0.00036 -0.00054 -0.00034 -0.00052 -0.00001 -0.00004 -0.00005 -0.00008 0.00000 0.00005 -0.00006 -0.00002 0.00168 0.00162 0.00183 0.00187 0.00181 0.00201 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">2.40836 2.38336 2.81128 2.61873 2.79207 2.88283 2.08598 2.09141 2.68288 2.67593 2.92150 2.91015 2.08058 2.08247 2.08653 2.07975 2.09236 2.66724 2.07253 2.67323 2.07417 2.86755 2.67594 2.07097 2.67025 2.07088 2.07074 2.08014 2.08914 2.09361 2.06572 2.03754 2.17565 1.97055 1.85112 1.88855 1.93125 1.92284 1.89675 2.09564 2.11137 2.07616 2.14062 2.09203 2.05015 1.92009 1.96151 1.83892 1.90763 1.91798 1.91670 1.89463 1.94138 1.94780 1.87793 1.88171 1.91789 2.10272 2.08190 2.09851 2.10646 2.08694 2.08977 2.11048 2.14754 2.02501 2.09803 2.09205 2.09307 2.09447 2.09334 2.09538 2.08851 2.09731 2.09736 1.93204 1.92678 1.90819 1.93557 1.89811 1.86144 1.87896 -0.23878 -2.27128 -1.16801 2.99744 0.96494 0.07175 -3.09969 3.11059 -0.06085 -0.60834 -2.67130 1.46309 2.63450 0.57153 -1.57725 -1.15828 1.98607 0.91342 -2.22541 3.01131 -0.12752 3.14078 -0.01150 -0.00351 3.12739 3.13969 0.00290 0.00083 -3.13597 1.63731 -2.51596 -0.42913 -1.47529 0.65462 2.74145 1.78564 -1.33740 -0.37593 2.78421 -2.48045 0.67969 0.00286 3.13593 -3.12794 0.00513 0.00253 -3.13909 3.13931 -0.00230 -0.24145 -2.39143 1.84921 2.88116 0.73118 -1.31136 0.00052 3.13825 -3.13254 0.00518 -0.00320 -3.14092 3.13842 0.00069</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">0.000278 0.000040 0.007778 0.002120</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">-4.878503e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">6 11 4 6 8 5 16 17 9 10 7 11 18 19 20 21 22 12 23 13 24 15 14 25 14 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2743 1.2611 1.4876 1.3859 1.4775 1.5254 1.1039 1.1068 1.4197 1.416 1.546 1.5401 1.101 1.102 1.1041 1.1006 1.1072 1.4114 1.0967 1.4146 1.0976 1.5174 1.4161 1.0959 1.413 1.0959 1.0958 1.1008 1.1055 1.1079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 4 6 3 3 3 5 5 16 4 4 9 1 1 3 6 6 6 11 11 18 3 3 3 20 20 21 5 5 12 5 5 13 2 2 7 9 9 14 10 10 14 12 12 13 11 11 11 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 8 8 5 16 17 16 17 17 9 10 10 3 7 7 11 18 19 18 19 19 20 21 22 21 22 22 12 23 23 13 24 24 7 15 15 14 25 25 14 26 26 13 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">118.3585 116.7576 124.6414 112.9097 106.0733 108.2206 110.6603 110.1556 108.6501 120.0791 120.9703 118.9504 122.6631 119.887 117.4271 110.009 112.3781 105.3771 109.3025 109.8818 109.8237 108.5488 111.2322 111.6035 107.6096 107.8179 109.8755 120.4807 119.293 120.2234 120.6952 119.5729 119.7313 120.9233 123.0644 116.0031 120.2089 119.8651 119.9242 120.004 119.9371 120.0589 119.6603 120.1674 120.1719 110.7133 110.3972 109.3322 110.8882 108.7387 106.6616</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">6 6 6 8 8 8 4 4 8 8 4 4 4 6 6 6 3 3 16 16 17 17 4 4 10 10 4 4 9 9 1 1 1 3 3 3 6 6 18 18 19 19 5 5 23 23 5 5 24 24 2 2 2 7 7 7 9 9 25 25 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">5 16 17 5 16 17 1 7 1 7 20 21 22 20 21 22 9 10 9 10 9 10 12 23 12 23 13 24 13 24 11 18 19 11 18 19 2 15 2 15 2 15 14 25 14 25 14 26 14 26 28 29 30 28 29 30 13 27 13 27 12 27 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">107.7533 -13.6053 -130.0422 -66.8552 171.7862 55.3493 4.113 -177.6259 178.2599 -3.4789 -34.8152 -153.0255 83.8715 150.9528 32.7425 -90.3605 -66.2439 113.9162 52.4804 -127.3596 172.6438 -7.1962 179.9539 -0.6608 -0.203 179.1823 179.8905 0.1617 0.0488 -179.68 93.723 -144.2466 -24.6696 -84.5886 37.4418 157.0188 102.3194 -76.6075 -21.5187 159.5544 -142.1 38.973 0.1644 179.6779 -179.2152 0.2983 0.1445 -179.859 179.8729 -0.1306 -13.9303 -137.1116 105.8474 164.9713 41.79 -75.2511 0.0309 179.8101 -179.4824 0.2968 -0.1841 -179.9633 179.8194</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.340857"
                                 y3="-1.430572"
                                 z3="-0.050556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.789813"
                                 y3="2.056429"
                                 z3="0.775599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.641269"
                                 y3="0.719218"
                                 z3="-0.303807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.462957"
                                 y3="0.279808"
                                 z3="-1.201465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.744664"
                                 y3="0.038184"
                                 z3="-0.439003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.428841"
                                 y3="-0.261323"
                                 z3="0.30132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.450509"
                                 y3="0.173906"
                                 z3="1.332972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.560572"
                                 y3="2.107766"
                                 z3="0.200568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.883073"
                                 y3="-1.129944"
                                 z3="0.326084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.792124"
                                 y3="0.966888"
                                 z3="-0.49213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.641241"
                                 y3="0.859826"
                                 z3="0.680927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.065235"
                                 y3="-1.366187"
                                 z3="1.03043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.974857"
                                 y3="0.724549"
                                 z3="0.21404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.113058"
                                 y3="-0.439962"
                                 z3="0.975007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.580775"
                                 y3="-0.035751"
                                 z3="-0.057995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.142156"
                                 y3="-0.662785"
                                 z3="-1.717183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.596647"
                                 y3="1.042884"
                                 z3="-1.999626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.998085"
                                 y3="0.834431"
                                 z3="2.101673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.785085"
                                 y3="-0.731775"
                                 z3="1.887954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.101689"
                                 y3="2.763402"
                                 z3="-0.558367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.571214"
                                 y3="2.513499"
                                 z3="0.405558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.046303"
                                 y3="2.178046"
                                 z3="1.119091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.059784"
                                 y3="-1.849224"
                                 z3="0.366351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.691819"
                                 y3="1.875148"
                                 z3="-1.082127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.171898"
                                 y3="-2.274099"
                                 z3="1.622133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.789491"
                                 y3="1.445213"
                                 z3="0.169626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.034499"
                                 y3="-0.627127"
                                 z3="1.522778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.209054"
                                 y3="0.529844"
                                 z3="-0.762631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.053475"
                                 y3="-0.817763"
                                 z3="-0.62899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.262687"
                                 y3="-0.556732"
                                 z3="0.62987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2/c1-10(14)8-12(15)13(2)9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,12,13,9,10,7,4,11,5,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s3;s5;s5;s2s7;s9;s10;s12s13;s11;s4;s4;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5046593 0.2925933 0.2711248</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <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"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.1699 -1.6418 -5.7406</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1113 -6.2803 2.1690 -9.1699 -1.6418 -5.7406</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.4073 -66.1311 -57.1415 -47.1593 -56.2108 -5.3165 0.3173 -23.9466 -23.3921 -0.2955</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4024.6460 -800.3974 -405.1551 -427.0906 -147.1674 -260.4879 -18.7785 -27.0451 9.0329 -950.7960 -773.2665 -190.3266 -74.5900 -40.2621 -68.0355</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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="3.862751"
                                 y3="2.144428"
                                 z3="0.638609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.609015"
                                 y3="0.637122"
                                 z3="-0.106825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.457377"
                                 y3="0.239399"
                                 z3="-1.064723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.813514"
                                 y3="0.041358"
                                 z3="-0.394948">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 y3="-0.295209"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.645831"
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                                 z3="1.260871">
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                           <atom elementType="C"
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                           </atom>
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                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                                 y3="-0.821882"
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                                 y3="2.660394"
                                 z3="-0.216302">
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                                 z3="0.803088">
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                                 x3="-0.187051"
                                 y3="1.939588"
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                                 id="a24"
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                                 z3="-1.403615">
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                                 x3="-4.991791"
                                 y3="1.380034"
                                 z3="-0.297032">
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                                 y3="-0.494649"
                                 z3="1.346073">
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                                 z3="-0.879875">
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                              </property>
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                                 x3="4.25016"
                                 y3="-0.743275"
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="5.45262"
                                 y3="-0.478936"
                                 z3="0.496891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2/c1-10(14)8-12(15)13(2)9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,12,13,9,10,7,4,11,5,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s3;s5;s5;s2s7;s9;s10;s12s13;s11;s4;s4;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.331568 0.000000 2.334687 3.662574 0.000000 2.791520 5.019361 1.487596 0.000000 3.760683 6.140939 2.511293 1.525427 0.000000 1.274322 3.366687 1.385862 2.468204 3.465902 0.000000 2.444892 2.441029 2.506919 3.879702 4.757519 1.546026 0.000000 3.704549 3.391617 1.477479 2.524865 3.130715 2.536022 2.943069 0.000000 3.764091 6.663294 3.156081 2.552129 1.419715 3.667422 4.840245 3.881520 0.000000 5.124502 7.004062 3.567594 2.560310 1.416035 4.726405 5.930010 3.743374 2.442743 0.000000 3.294814 1.261120 3.259310 4.594200 5.746213 2.528164 1.540119 3.482716 6.095056 6.805806 0.000000 5.115959 7.882498 4.462417 3.852842 2.457771 5.006787 6.047242 4.941075 1.411438 2.821195 7.369373 0.000000 6.190385 8.177616 4.767240 3.862300 2.459982 5.832210 6.955560 4.838312 2.825506 1.414644 7.972337 2.445871 0.000000 6.189744 8.570331 5.133050 4.369497 2.844094 5.950687 7.007937 5.351036 2.451276 2.448881 8.221418 1.416079 1.413023 0.000000 3.476422 2.445641 4.213313 5.308904 6.594869 3.244918 2.593025 4.769179 6.902798 7.742667 1.517436 8.242412 8.962398 9.185220 0.000000 2.257872 5.348861 2.083470 1.103897 2.175724 2.471367 4.011362 3.417537 2.815816 3.324406 4.706149 4.165147 4.528076 4.866978 5.121321 0.000000 3.620629 5.169746 2.113626 1.106750 2.171469 3.232913 4.532021 2.740931 3.460669 2.645039 4.947440 4.626488 4.055952 4.867254 5.638854 1.795794 0.000000 3.292983 2.583006 2.709138 4.152820 4.780919 2.213243 1.100986 2.634005 4.829494 5.819582 2.169135 5.885995 6.727709 6.758138 3.492412 4.527437 4.791396 0.000000 2.516540 3.253099 3.344010 4.563103 5.338982 2.123259 1.102025 3.955604 5.163702 6.613134 2.177344 6.314829 7.551584 7.424734 2.719125 4.496578 5.337967 1.802655 0.000000 4.412298 3.959925 2.107121 2.611387 3.208228 3.365802 3.932467 1.104135 4.268193 3.452207 4.227720 5.256490 4.622888 5.408691 5.422042 3.611282 2.379981 3.699275 4.971532 0.000000 3.987416 2.418602 2.138217 3.424426 4.195206 2.735096 2.586160 1.100576 4.854618 4.839247 2.771816 5.930777 5.923225 6.402243 4.180743 4.169168 3.579866 2.197564 3.667084 1.779224 0.000000 4.216839 4.126631 2.147914 3.009920 3.079907 3.085298 3.368929 1.107232 3.577470 3.579610 4.196268 4.400570 4.407581 4.766228 5.556116 3.949036 3.395961 2.771383 4.247797 1.786967 1.807157 0.000000 3.013617 6.327716 3.053134 2.745068 2.177640 3.127825 4.253512 4.021795 1.096746 3.435008 5.589760 2.180239 3.922191 3.446155 6.267834 2.703747 3.809730 4.379944 4.384951 4.618406 4.843466 3.819837 0.000000 5.534181 6.952245 3.776678 2.765384 2.178087 5.061122 6.242669 3.781895 3.438355 1.097615 6.897178 3.918802 2.178550 3.441475 7.823234 3.594024 2.388663 6.157869 7.041912 3.183715 4.815751 3.821007 4.342252 0.000000 5.514041 8.457113 5.195693 4.726743 3.448735 5.514664 6.435241 5.724188 2.175710 3.917097 7.855359 1.095922 3.439286 2.180523 8.678552 4.904774 5.592693 6.265842 6.532328 6.168105 6.637624 5.121756 2.509242 5.014699 0.000000 7.208636 8.936590 5.653064 4.738282 3.450085 6.802264 7.895770 5.561424 3.921371 2.179331 8.835980 3.440651 1.095874 2.179181 9.862130 5.445212 4.738389 7.620050 8.549397 5.183838 6.620764 5.127675 5.018040 2.505886 4.347082 0.000000 7.206858 9.568135 6.196033 5.465293 3.939894 6.981701 7.977133 6.341613 3.444187 3.443045 9.232345 2.183037 2.180333 1.095802 10.219455 5.941666 5.943036 7.667365 8.348857 6.394304 7.370830 5.669443 4.351780 4.347458 2.513462 2.512683 0.000000 4.340501 2.607281 4.839791 5.862774 7.243812 4.078149 3.520809 5.266650 7.709010 8.293640 2.167042 9.072686 9.579075 9.928744 1.100826 5.705516 6.003682 4.320919 3.788214 5.751610 4.598406 6.155557 7.155004 8.239318 9.583510 10.418825 10.984796 0.000000 2.742946 3.241569 3.952169 4.817296 6.126484 2.886841 2.738030 4.825029 6.394195 7.338801 2.166607 7.763158 8.562580 8.750609 1.105537 4.427723 5.203446 3.797726 2.751212 5.450536 4.473797 5.627385 5.708954 7.464433 8.186532 9.495133 9.794414 1.817104 0.000000 4.018368 3.070799 5.007052 6.154893 7.339127 3.886207 2.970314 5.544498 7.473672 8.549338 2.154790 8.760466 9.699404 9.795594 1.107894 5.928490 6.596337 3.791311 2.719692 6.305574 4.916410 6.203102 6.734455 8.720012 9.079856 10.638224 10.793070 1.795228 1.775387 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5629784 0.2682625 0.2523058</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= 176 176 176 177 177 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="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= 6587 LenP2D= 22010.</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= 176 176 176 176 176 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">-670.269893155933</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.219690187669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.050202968264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.486284742683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.266594555014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.477213986153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009070756530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.565427158182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088213172028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.594410139397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028982981215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595697717685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001287578289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595864930868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167213183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595872566189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007635321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595942222132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069655943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595941929201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000292932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595942712522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000783321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595942801727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595942835641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595942837580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595942837660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595942837716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.595942837700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-670.595942838</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.679708312757e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.489689372319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.187939136251e+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">-3.82099127e-01 2.74269976e-01 1.33523697e-01</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">-0.001682851 -0.069023655 -0.016393762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013221713 0.077897970 0.003638728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000641157 0.010636329 0.003270542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009149264 -0.008125011 -0.013482168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007662469 0.003259954 -0.008945956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004403974 0.049886968 0.001013174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003185129 -0.002533051 0.026495654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007670091 0.003234550 0.000687677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006729870 -0.009029842 0.002114091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001105546 0.003817897 -0.001672757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010680131 -0.059816563 0.000891445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000703949 -0.008040605 0.005970826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008235446 0.007698525 -0.000018241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008946461 -0.001728682 0.005234028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010969510 -0.008682130 -0.016270088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000180213 0.008437053 0.007558372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000712325 -0.000305649 0.005484607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002340068 0.002453065 -0.005563948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002251502 0.001658133 -0.008509814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000915133 -0.002395189 -0.001623745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004029438 -0.002064557 0.000407496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002375320 0.000452401 0.002263518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000588182 -0.000457344 -0.000983670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001182528 0.004759556 -0.004128397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000643931 -0.003992472 0.002464649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004047948 0.003211187 -0.000051538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004625768 -0.000792947 0.002508646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000428931 0.003486021 0.000615381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002879225 -0.001830325 0.001760334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000878169 -0.002071587 0.005264913</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077897970</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015032911</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">-670.609199170529</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609218021174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018850645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609217429659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000591514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609218151676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000722017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609218160982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609218168040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609218168548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609218168606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609218168612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-670.609218169</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">6.672703985232e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.453095355022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.170023217078e+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">-18.766334 -18.737525 -14.042844 -10.008885 -10.004350 -9.938685 -9.931712 -9.920681 -9.920205 -9.912251 -9.911763 -9.911405 -9.911068 -9.908139 -9.901577 -0.962150 -0.950608 -0.861073 -0.781457 -0.722814 -0.701041 -0.679117 -0.663313 -0.653827 -0.622170 -0.551211 -0.540532 -0.504809 -0.487292 -0.466808 -0.458083 -0.437573 -0.426331 -0.417613 -0.408679 -0.403509 -0.396948 -0.385937 -0.377732 -0.369010 -0.358012 -0.354125 -0.350046 -0.346450 -0.337858 -0.326741 -0.322897 -0.314514 -0.308035 -0.302366 -0.231963 -0.231210 -0.216227 -0.210184 -0.203915 -0.077891 -0.047743 -0.042821 -0.024312 0.072106 0.083200 0.086637 0.092580 0.095042 0.102478 0.114301 0.119337 0.121941 0.126599 0.133808 0.138888 0.142033 0.147967 0.155276 0.157432 0.166303 0.174363 0.181491 0.183602 0.200868 0.207989 0.210213 0.217235 0.237485 0.241668 0.255845 0.262314 0.270243 0.277091 0.281954 0.290408 0.291191 0.301095 0.318626 0.324283 0.330079 0.338598 0.342979 0.352995 0.361280 0.367347 0.377200 0.381086 0.387594 0.400693 0.405137 0.408085 0.420928 0.427597 0.440036 0.453019 0.466035 0.473585 0.487625 0.489846 0.502175 0.512613 0.522584 0.533031 0.549589 0.591781 0.604259 0.620627 0.629830 0.650640 0.662208 0.669530 0.707336 0.714782 0.734007 0.765967 0.772331 0.797221 0.819029 0.846566 0.871521 0.896396 0.899768 0.924550 0.926723 0.953469 0.974703 0.996583 1.000898 1.024030 1.034319 1.056764 1.073381 1.090931 1.101160 1.110806 1.129005 1.141101 1.154895 1.182924 1.186437 1.229766 1.257337 1.294989 1.331608 1.356523 1.459135 1.499461 1.636909 1.717287 22.305154 22.358532 22.496275 22.523821 22.550884 22.560322 22.608664 22.615871 22.624615 22.654996 22.674568 22.771801 31.493226 41.515868 41.562255</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">29.117204 29.117647 22.046633 15.958069 15.957861 15.956919 15.957221 15.955552 15.954008 15.955859 15.955009 15.956187 15.956070 15.954723 15.954619 2.604538 2.450310 2.085571 1.503057 1.548797 1.578750 1.603681 1.486950 1.564139 1.597177 1.435268 1.537915 1.556222 1.511848 1.063514 1.203982 1.364247 1.397309 1.280445 1.349616 1.328923 1.232810 1.402653 1.198232 1.214063 1.259339 1.533198 1.636106 1.435233 1.579125 1.569747 1.119612 1.758653 1.506457 1.373025 1.191105 1.277288 2.291734 1.938480 2.312503 2.061911 1.471648 1.395846 2.127068 1.478671 1.415550 1.204308 1.417013 1.314941 1.305807 1.133300 1.226371 1.181813 1.122222 1.208095 1.140390 1.177382 1.255177 1.183858 1.451971 1.213644 1.275907 1.220666 1.426987 1.338579 1.188741 0.949184 1.343409 1.637451 1.230644 1.379103 1.397630 1.490971 1.323581 1.717729 1.476178 1.459167 1.792524 1.709732 1.531147 1.853668 1.678250 1.897342 2.134877 1.854255 1.761917 1.497431 1.695394 1.753486 1.909932 2.257076 2.144666 2.272586 2.128730 2.328073 2.078993 2.085206 2.250335 2.024827 1.851153 3.173305 2.485086 1.924666 1.882238 2.095536 2.339521 2.091281 2.967690 2.402718 2.234368 2.071000 2.287070 2.450382 2.714598 2.427353 2.599636 2.634037 2.581564 2.532623 2.776603 2.723585 2.856167 2.925289 2.932538 2.867429 2.974787 2.910899 2.828829 3.031684 2.866285 3.036715 2.667904 2.599608 2.703820 2.607356 2.690889 2.617055 2.643967 2.752606 2.618439 2.739919 2.714477 2.802364 2.837126 2.728720 2.793208 3.561663 3.268953 5.099610 5.079767 57.408408 57.410729 57.402098 57.408895 57.405843 57.396979 57.377112 57.401236 57.398363 57.386009 57.395800 57.381659 80.073053 105.845884 105.844208</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.672703985232D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2048S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 20:32:34 2018</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">-0.253059 -0.179396 -0.091111 -0.610311 0.506503 0.226248 -0.607171 -0.659131 -0.373236 -0.424095 0.238773 -0.241074 -0.233412 -0.241626 -0.785298 0.262431 0.226502 0.257640 0.247384 0.227379 0.287560 0.237699 0.283164 0.236584 0.231676 0.229348 0.233083 0.250452 0.268097 0.248397</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">-9.93868 -9.93171 -9.92068 -9.92021 -9.91225 -9.91176 -9.91141 -9.91107 -9.90814 -9.90158 -0.96215 -0.95061 -0.86107 -0.78146 -0.72281 -0.70104 -0.67912 -0.66331 -0.65383 -0.62217 -0.55121 -0.54053 -0.50481 -0.48729 -0.46681 -0.45808 -0.43757 -0.42633 -0.41761 -0.40868 -0.40351 -0.39695 -0.38594 -0.37773 -0.36901 -0.35801 -0.35413 -0.35005 -0.34645 -0.33786 -0.32674 -0.32290 -0.31451 -0.30803 -0.30237 -0.23196 -0.23121 -0.21623 -0.21018 -0.20391</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.07789 -0.04774 -0.04282 -0.02431 0.07211 0.08320 0.08664 0.09258 0.09504 0.10248 0.11430 0.11934 0.12194 0.12660 0.13381 0.13889 0.14203 0.14797 0.15528 0.15743 0.16630 0.17436 0.18149 0.18360 0.20087 0.20799 0.21021 0.21723 0.23748 0.24167 0.25584 0.26231 0.27024 0.27709 0.28195 0.29041 0.29119 0.30109 0.31863 0.32428 0.33008 0.33860 0.34298 0.35300 0.36128 0.36735 0.37720 0.38109 0.38759 0.40069 0.40514 0.40809 0.42093 0.42760 0.44004 0.45302 0.46603 0.47358 0.48762 0.48985 0.50218 0.51261 0.52258 0.53303 0.54959 0.59178 0.60426 0.62063 0.62983 0.65064 0.66221 0.66953 0.70734 0.71478 0.73401 0.76597 0.77233 0.79722 0.81903 0.84657 0.87152 0.89640 0.89977 0.92455 0.92672 0.95347 0.97470 0.99658 1.00090 1.02403 1.03432 1.05676 1.07338 1.09093 1.10116 1.11081 1.12901 1.14110 1.15490 1.18292 1.18644 1.22977 1.25734 1.29499 1.33161 1.35652 1.45913 1.49946 1.63691 1.71729 22.30515 22.35853 22.49628 22.52382 22.55088 22.56032 22.60866 22.61587 22.62462 22.65500 22.67457 22.77180 31.49323 41.51587 41.56225</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">-18.76633 -18.73753 -14.04284 -10.00889 -10.00435 -9.93868 -9.93171 -9.92068 -9.92021 -9.91225 -9.91176 -9.91141 -9.91107 -9.90814 -9.90158 -0.96215 -0.95061 -0.86107 -0.78146 -0.72281 -0.70104 -0.67912 -0.66331 -0.65383 -0.62217 -0.55121 -0.54053 -0.50481 -0.48729 -0.46681 -0.45808 -0.43757 -0.42633 -0.41761 -0.40868 -0.40351 -0.39695 -0.38594 -0.37773 -0.36901 -0.35801 -0.35413 -0.35005 -0.34645 -0.33786 -0.32674 -0.32290 -0.31451 -0.30803 -0.30237 -0.23196 -0.23121 -0.21623 -0.21018 -0.20391 -0.07789 -0.04774 -0.04282 -0.02431 0.07211 0.08320 0.08664 0.09258 0.09504 0.10248 0.11430 0.11934 0.12194 0.12660 0.13381 0.13889 0.14203 0.14797 0.15528 0.15743 0.16630 0.17436 0.18149 0.18360 0.20087 0.20799 0.21021 0.21723 0.23748 0.24167 0.25584 0.26231 0.27024 0.27709 0.28195 0.29041 0.29119 0.30109 0.31863 0.32428 0.33008 0.33860 0.34298 0.35300 0.36128 0.36735 0.37720 0.38109 0.38759 0.40069 0.40514 0.40809 0.42093 0.42760 0.44004 0.45302 0.46603 0.47358 0.48762 0.48985 0.50218 0.51261 0.52258 0.53303 0.54959 0.59178 0.60426 0.62063 0.62983 0.65064 0.66221 0.66953 0.70734 0.71478 0.73401 0.76597 0.77233 0.79722 0.81903 0.84657 0.87152 0.89640 0.89977 0.92455 0.92672 0.95347 0.97470 0.99658 1.00090 1.02403 1.03432 1.05676 1.07338 1.09093 1.10116 1.11081 1.12901 1.14110 1.15490 1.18292 1.18644 1.22977 1.25734 1.29499 1.33161 1.35652 1.45913 1.49946 1.63691 1.71729 22.30515 22.35853 22.49628 22.52382 22.55088 22.56032 22.60866 22.61587 22.62462 22.65500 22.67457 22.77180 31.49323 41.51587 41.56225</array>
                        <matrix cols="180"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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">1.13251 0.85920 0.96997 0.86578 1.21716 1.03861 1.12189 0.44176 0.26058 0.37936 1.13255 0.85915 0.97785 0.86209 1.21595 1.06221 1.08584 0.42202 0.21344 0.38600 1.15923 0.83106 0.82503 0.68395 1.01847 0.98063 1.06680 0.18882 0.07228 0.26669 1.17427 0.81415 0.72672 0.72671 0.82948 0.97311 0.85195 0.06135 0.29390 0.13622 1.17441 0.81402 0.75756 0.37769 0.88865 0.86213 0.82883 -0.14093 -0.10091 0.02449 1.17455 0.81413 0.78820 0.25943 0.83031 0.83291 0.81360 0.09634 0.04860 0.11369 1.17423 0.81411 0.72601 0.70747 0.87154 0.94583 0.88513 0.12559 0.21040 0.15226 1.17423 0.81440 0.73206 0.72641 0.97975 0.78875 0.92812 0.21318 0.09747 0.19794 1.17439 0.81404 0.75223 0.56412 0.92237 0.86389 0.82572 0.12324 0.17407 0.15315 1.17440 0.81407 0.75241 0.54961 0.90620 0.86619 0.83793 0.07487 0.21748 0.23640 1.17474 0.81390 0.79986 0.33904 0.82641 0.85713 0.73494 0.06427 0.02169 0.12173 1.17442 0.81413 0.75541 0.52756 0.90106 0.86850 0.83333 -0.01611 0.16737 0.20530 1.17442 0.81415 0.75588 0.52102 0.91467 0.86366 0.82454 0.10424 0.12743 0.12327 1.17443 0.81417 0.75572 0.53406 0.92025 0.85266 0.82799 0.12914 0.07549 0.15529 1.17419 0.81430 0.72724 0.70952 0.90316 0.92853 0.91048 0.17882 0.21973 0.19592 0.50363 0.22133 0.51416 0.25927 0.50895 0.22838 0.50540 0.24380 0.51159 0.25592 0.50757 0.20480 0.50969 0.24787 0.51413 0.22861 0.51625 0.25345 0.51588 0.25660 0.51599 0.25710 0.51573 0.25423 0.50573 0.24446 0.50106 0.22611 0.50140 0.25775</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">-0.286803 -0.217103 -0.092965 -0.587860 0.514056 0.228236 -0.612563 -0.652308 -0.367209 -0.429556 0.246276 -0.230978 -0.223285 -0.239189 -0.761896 0.275036 0.226570 0.262673 0.250798 0.232487 0.287626 0.242441 0.257268 0.230302 0.227517 0.226914 0.230037 0.249809 0.272827 0.240845</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.21625637e-01 2.59801709e-01 3.33921972e-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">-1.5800 0.6604 0.8487</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9112</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.3504 -96.5865 -85.8480</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.9954 -0.3095 -6.7638</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2446 -7.9915 2.7469 -8.9954 -0.3095 -6.7638</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.5428 -70.3258 -51.3750 -49.7038 -56.7742 -5.2373 -1.6974 -23.1280 -18.5589 1.9062</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4347.1208 -770.0947 -405.1536 -427.8315 -117.0701 -262.9914 -24.8683 -18.7733 -2.0509 -1042.2628 -841.8653 -177.0591 -91.1707 -26.3676 -60.2711</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">-670.6092182</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.374E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.893E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8992302,-5.9415121,2.0422819,-6.687886,-0.2301259,-5.0287119</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6216256 0.2598017 0.333922</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="1.63937179"
                        y3="-1.44689369"
                        z3="-0.3213236">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006547 -0.000090164 -0.000026455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016415 0.000053262 -0.000022369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000105990 -0.000120898 0.000004550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000039222 0.000006651 -0.000087348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000075885 -0.000012384 0.000045780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000034751 0.000270599 0.000054495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000115408 -0.000032165 -0.000036357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000038582 0.000010776 -0.000002434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014479 -0.000042488 0.000004720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010140 0.000029702 -0.000002540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000102494 -0.000150570 -0.000002783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000028279 0.000018963 0.000001068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016707 0.000004330 -0.000006306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000018276 -0.000017694 0.000007059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000055375 0.000070017 0.000005323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013342 -0.000012375 0.000033529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027818 0.000006925 0.000025023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000030730 -0.000036567 0.000042941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000040357 0.000007394 0.000009383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017418 0.000027846 0.000008056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000028549 0.000030072 -0.000045910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000017202 -0.000004886 -0.000017973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005390 0.000019717 -0.000012741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000383 -0.000015347 0.000013160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000011 0.000008312 -0.000006011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003689 -0.000012375 0.000008293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009877 0.000002221 -0.000005512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000024899 0.000004039 0.000028815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005314 0.000003971 -0.000003293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000022809 -0.000026886 -0.000014161</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.86275098"
                        y3="2.14442845"
                        z3="0.63860913"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.60901482"
                        y3="0.63712168"
                        z3="-0.1068254"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.45737684"
                        y3="0.23939943"
                        z3="-1.06472324"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.81351409"
                        y3="0.04135831"
                        z3="-0.39494795"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.58057875"
                        y3="-0.29520893"
                        z3="0.22095162"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.6458314"
                        y3="0.12192577"
                        z3="1.26087124"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.47778013"
                        y3="1.96890528"
                        z3="0.51933346"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.00153441"
                        y3="-1.01757113"
                        z3="0.5318253"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.90164329"
                        y3="0.89994804"
                        z3="-0.68469318"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.7880214"
                        y3="0.88755199"
                        z3="0.56719624"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.25244698"
                        y3="-1.20800176"
                        z3="1.15721438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.15746313"
                        y3="0.70955364"
                        z3="-0.06188923"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.33522293"
                        y3="-0.34428257"
                        z3="0.86248399"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.77880256"
                        y3="0.04220702"
                        z3="-0.21149367"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.11329019"
                        y3="-0.69933953"
                        z3="-1.53265617"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.52853951"
                        y3="1.01932117"
                        z3="-1.84674222"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.22519261"
                        y3="0.74566973"
                        z3="2.06472197"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.02870717"
                        y3="-0.82188184"
                        z3="1.68169403"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.03079129"
                        y3="2.66039412"
                        z3="-0.21630154"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.46074474"
                        y3="2.37453016"
                        z3="0.8030877"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.18705065"
                        y3="1.93958836"
                        z3="1.40426466"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.16643843"
                        y3="-1.69416418"
                        z3="0.75020375"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.76912526"
                        y3="1.7186957"
                        z3="-1.4036154"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.38789472"
                        y3="-2.0319115"
                        z3="1.86705327"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.99179147"
                        y3="1.38003408"
                        z3="-0.29703249"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.30698087"
                        y3="-0.49464883"
                        z3="1.34607255"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.38654568"
                        y3="0.67127896"
                        z3="-0.87987529"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.25016038"
                        y3="-0.74327543"
                        z3="-0.78225411"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.45262009"
                        y3="-0.47893551"
                        z3="0.49689122"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15NO2/c1-10(14)8-12(15)13(2)9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,12,13,9,10,7,4,11,5,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s3;s5;s5;s2s7;s9;s10;s12s13;s11;s4;s4;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s15;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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263191</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="1.63937"
                        y3="-1.44689"
                        z3="-0.32132"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.86275"
                        y3="2.14443"
                        z3="0.63861"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.60902"
                        y3="0.63712"
                        z3="-0.10683"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.45738"
                        y3="0.2394"
                        z3="-1.06472"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.81351"
                        y3="0.04136"
                        z3="-0.39495"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.58058"
                        y3="-0.29521"
                        z3="0.22095"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.64583"
                        y3="0.12193"
                        z3="1.26087"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.47778"
                        y3="1.96891"
                        z3="0.51933"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.00153"
                        y3="-1.01757"
                        z3="0.53183"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.90164"
                        y3="0.89995"
                        z3="-0.68469"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.78802"
                        y3="0.88755"
                        z3="0.5672"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.25245"
                        y3="-1.2080"
                        z3="1.15721"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.15746"
                        y3="0.70955"
                        z3="-0.06189"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.33522"
                        y3="-0.34428"
                        z3="0.86248"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.7788"
                        y3="0.04221"
                        z3="-0.21149"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.11329"
                        y3="-0.69934"
                        z3="-1.53266"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.52854"
                        y3="1.01932"
                        z3="-1.84674"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.22519"
                        y3="0.74567"
                        z3="2.06472"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.02871"
                        y3="-0.82188"
                        z3="1.68169"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.03079"
                        y3="2.66039"
                        z3="-0.2163"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.46075"
                        y3="2.37453"
                        z3="0.80309"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.18705"
                        y3="1.93959"
                        z3="1.40427"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.16644"
                        y3="-1.69416"
                        z3="0.7502"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.76913"
                        y3="1.7187"
                        z3="-1.40362"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3879"
                        y3="-2.03191"
                        z3="1.86705"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.99179"
                        y3="1.38003"
                        z3="-0.29703"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.30698"
                        y3="-0.49465"
                        z3="1.34607"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.38655"
                        y3="0.67128"
                        z3="-0.87988"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.25016"
                        y3="-0.74328"
                        z3="-0.78225"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.45262"
                        y3="-0.47894"
                        z3="0.49689"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C12H15NO2"/>
               <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/c1-10(14)8-12(15)13(2)9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,12,13,9,10,7,4,11,5,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s3;s5;s5;s2s7;s9;s10;s12s13;s11;s4;s4;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s15;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-17216.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=000263191-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">000263191</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">0.000321 0.000067 0.066545 0.018984</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">-3.155724e-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">945.1925366062</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="1.639372"
                                 y3="-1.446894"
                                 z3="-0.321324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.862751"
                                 y3="2.144428"
                                 z3="0.638609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.609015"
                                 y3="0.637122"
                                 z3="-0.106825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.457377"
                                 y3="0.239399"
                                 z3="-1.064723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.813514"
                                 y3="0.041358"
                                 z3="-0.394948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.580579"
                                 y3="-0.295209"
                                 z3="0.220952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.645831"
                                 y3="0.121926"
                                 z3="1.260871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.47778"
                                 y3="1.968905"
                                 z3="0.519333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.001534"
                                 y3="-1.017571"
                                 z3="0.531825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.901643"
                                 y3="0.899948"
                                 z3="-0.684693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.788021"
                                 y3="0.887552"
                                 z3="0.567196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.252447"
                                 y3="-1.208002"
                                 z3="1.157214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.157463"
                                 y3="0.709554"
                                 z3="-0.061889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.335223"
                                 y3="-0.344283"
                                 z3="0.862484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.778803"
                                 y3="0.042207"
                                 z3="-0.211494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.11329"
                                 y3="-0.69934"
                                 z3="-1.532656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.52854"
                                 y3="1.019321"
                                 z3="-1.846742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.225193"
                                 y3="0.74567"
                                 z3="2.064722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.028707"
                                 y3="-0.821882"
                                 z3="1.681694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.030791"
                                 y3="2.660394"
                                 z3="-0.216302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.460745"
                                 y3="2.37453"
                                 z3="0.803088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.187051"
                                 y3="1.939588"
                                 z3="1.404265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.166438"
                                 y3="-1.694164"
                                 z3="0.750204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.769125"
                                 y3="1.718696"
                                 z3="-1.403615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.387895"
                                 y3="-2.031911"
                                 z3="1.867053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.991791"
                                 y3="1.380034"
                                 z3="-0.297032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.306981"
                                 y3="-0.494649"
                                 z3="1.346073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.386546"
                                 y3="0.671279"
                                 z3="-0.879875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.25016"
                                 y3="-0.743275"
                                 z3="-0.782254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.45262"
                                 y3="-0.478936"
                                 z3="0.496891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2/c1-10(14)8-12(15)13(2)9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,12,13,9,10,7,4,11,5,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s3;s5;s5;s2s7;s9;s10;s12s13;s11;s4;s4;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.331568 0.000000 2.334688 3.662573 0.000000 2.791520 5.019361 1.487597 0.000000 3.760683 6.140939 2.511294 1.525427 0.000000 1.274323 3.366686 1.385863 2.468204 3.465902 0.000000 2.444892 2.441028 2.506918 3.879702 4.757519 1.546026 0.000000 3.704549 3.391617 1.477478 2.524865 3.130715 2.536022 2.943069 0.000000 3.764091 6.663293 3.156081 2.552129 1.419715 3.667422 4.840244 3.881519 0.000000 5.124502 7.004062 3.567594 2.560309 1.416034 4.726405 5.930009 3.743374 2.442743 0.000000 3.294814 1.261119 3.259310 4.594199 5.746213 2.528163 1.540119 3.482716 6.095055 6.805805 0.000000 5.115959 7.882498 4.462417 3.852842 2.457770 5.006787 6.047242 4.941075 1.411439 2.821194 7.369373 0.000000 6.190385 8.177615 4.767240 3.862300 2.459982 5.832210 6.955560 4.838312 2.825506 1.414644 7.972336 2.445871 0.000000 6.189745 8.570331 5.133050 4.369497 2.844094 5.950688 7.007937 5.351036 2.451276 2.448881 8.221417 1.416079 1.413024 0.000000 3.476422 2.445641 4.213314 5.308904 6.594869 3.244918 2.593026 4.769179 6.902798 7.742667 1.517437 8.242412 8.962398 9.185220 0.000000 2.257872 5.348861 2.083470 1.103897 2.175724 2.471367 4.011361 3.417536 2.815816 3.324406 4.706148 4.165146 4.528076 4.866978 5.121322 0.000000 3.620630 5.169746 2.113627 1.106750 2.171469 3.232914 4.532020 2.740931 3.460668 2.645038 4.947440 4.626488 4.055951 4.867254 5.638854 1.795795 0.000000 3.292983 2.583006 2.709138 4.152821 4.780919 2.213243 1.100986 2.634005 4.829494 5.819582 2.169135 5.885996 6.727710 6.758138 3.492412 4.527437 4.791397 0.000000 2.516540 3.253099 3.344010 4.563103 5.338982 2.123258 1.102025 3.955604 5.163702 6.613134 2.177344 6.314829 7.551584 7.424734 2.719126 4.496577 5.337967 1.802655 0.000000 4.412298 3.959926 2.107121 2.611387 3.208228 3.365802 3.932467 1.104135 4.268192 3.452206 4.227720 5.256490 4.622888 5.408691 5.422042 3.611282 2.379980 3.699275 4.971532 0.000000 3.987417 2.418601 2.138217 3.424426 4.195206 2.735096 2.586159 1.100577 4.854617 4.839247 2.771816 5.930777 5.923225 6.402243 4.180743 4.169168 3.579867 2.197564 3.667084 1.779225 0.000000 4.216840 4.126631 2.147913 3.009920 3.079907 3.085298 3.368928 1.107233 3.577470 3.579610 4.196268 4.400569 4.407580 4.766227 5.556117 3.949036 3.395961 2.771383 4.247797 1.786968 1.807158 0.000000 3.013617 6.327716 3.053134 2.745067 2.177640 3.127824 4.253511 4.021794 1.096746 3.435008 5.589760 2.180239 3.922191 3.446155 6.267834 2.703747 3.809730 4.379944 4.384951 4.618405 4.843466 3.819836 0.000000 5.534181 6.952245 3.776678 2.765384 2.178087 5.061122 6.242668 3.781894 3.438354 1.097615 6.897178 3.918802 2.178550 3.441475 7.823234 3.594024 2.388662 6.157869 7.041912 3.183714 4.815751 3.821006 4.342252 0.000000 5.514041 8.457112 5.195693 4.726743 3.448734 5.514664 6.435240 5.724187 2.175711 3.917097 7.855359 1.095921 3.439285 2.180522 8.678553 4.904774 5.592692 6.265843 6.532328 6.168104 6.637624 5.121755 2.509242 5.014698 0.000000 7.208636 8.936590 5.653063 4.738281 3.450085 6.802264 7.895769 5.561423 3.921371 2.179331 8.835979 3.440651 1.095874 2.179181 9.862130 5.445212 4.738388 7.620050 8.549396 5.183837 6.620763 5.127674 5.018040 2.505885 4.347081 0.000000 7.206858 9.568136 6.196033 5.465293 3.939895 6.981702 7.977132 6.341613 3.444187 3.443045 9.232345 2.183037 2.180333 1.095802 10.219455 5.941667 5.943036 7.667365 8.348857 6.394304 7.370830 5.669443 4.351780 4.347458 2.513461 2.512683 0.000000 4.340501 2.607281 4.839791 5.862775 7.243812 4.078150 3.520810 5.266650 7.709010 8.293640 2.167042 9.072686 9.579075 9.928745 1.100825 5.705516 6.003683 4.320919 3.788215 5.751610 4.598406 6.155557 7.155004 8.239318 9.583510 10.418825 10.984796 0.000000 2.742946 3.241568 3.952169 4.817296 6.126483 2.886841 2.738029 4.825028 6.394194 7.338800 2.166607 7.763158 8.562579 8.750609 1.105537 4.427723 5.203446 3.797726 2.751212 5.450536 4.473796 5.627385 5.708954 7.464433 8.186531 9.495132 9.794413 1.817104 0.000000 4.018368 3.070799 5.007052 6.154893 7.339127 3.886206 2.970314 5.544498 7.473671 8.549338 2.154790 8.760465 9.699404 9.795594 1.107894 5.928490 6.596337 3.791311 2.719692 6.305574 4.916410 6.203102 6.734454 8.720011 9.079856 10.638224 10.793070 1.795228 1.775386 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="-1.301713"
                                 y3="-1.768664"
                                 z3="0.720044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.870563"
                                 y3="1.472096"
                                 z3="-0.568739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.479758"
                                 y3="0.369379"
                                 z3="0.268456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.628596"
                                 y3="0.1791"
                                 z3="1.242257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.991513"
                                 y3="0.041098"
                                 z3="0.571185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.359446"
                                 y3="-0.680791"
                                 z3="0.058911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.469274"
                                 y3="-0.479906"
                                 z3="-0.998502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.483562"
                                 y3="1.633494"
                                 z3="-0.496358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.272838"
                                 y3="-1.087564"
                                 z3="-0.242798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.99401"
                                 y3="1.025343"
                                 z3="0.748425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.673955"
                                 y3="0.242792"
                                 z3="-0.367298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.530688"
                                 y3="-1.223341"
                                 z3="-0.868527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.256764"
                                 y3="0.890345"
                                 z3="0.12517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.527406"
                                 y3="-0.233999"
                                 z3="-0.686766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.571333"
                                 y3="-0.605535"
                                 z3="0.514557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.381121"
                                 y3="-0.733084"
                                 z3="1.812578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.630932"
                                 y3="1.040918"
                                 z3="1.936635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.118127"
                                 y3="0.092104"
                                 z3="-1.871239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.762777"
                                 y3="-1.495244"
                                 z3="-1.310598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.099036"
                                 y3="2.438656"
                                 z3="0.154002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.503646"
                                 y3="1.911178"
                                 z3="-0.802283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.17308"
                                 y3="1.573772"
                                 z3="-1.385863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.505205"
                                 y3="-1.859988"
                                 z3="-0.373004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.789311"
                                 y3="1.899482"
                                 z3="1.379881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.738884"
                                 y3="-2.101344"
                                 z3="-1.490466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.024373"
                                 y3="1.658427"
                                 z3="0.2727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.504808"
                                 y3="-0.341645"
                                 z3="-1.170376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.23111"
                                 y3="0.030229"
                                 z3="1.124733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.964118"
                                 y3="-1.271968"
                                 z3="1.154376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.197852"
                                 y3="-1.260807"
                                 z3="-0.122249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H15NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NO2/c1-10(14)8-12(15)13(2)9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,12,13,9,10,7,4,11,5,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s3;s5;s5;s2s7;s9;s10;s12s13;s11;s4;s4;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5629786 0.2682625 0.2523058</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= 6587 LenP2D= 22010.</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= 175 175 175 176 176 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">-670.282832985913</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.155268339191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.127564646723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.495234034898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339965695708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.486863737358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008370297540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.549819476761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062955739403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.608327627538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058508150777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609068667010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000741039472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609250330272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181663262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609261363287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011033015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609169971051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000091392236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609169922644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000048407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609170271168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609170329310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609170374382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609170376361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609170376469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-670.609170376468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-670.609170376</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">6.672706243551e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.453095678628e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.170023347290e+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=135663871.</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= 2.63D+02 6.89D+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= 1.20D+02 1.95D+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= 2.14D-01 5.83D-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= 4.59D-05 1.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 9.49D-09 1.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 6.15D-13 6.03D-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= 3.25D-16 1.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-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 139.19 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">184.483 11.384 133.141 -10.984 9.503 99.937</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">277.627 26.566 296.647 -25.327 19.487 177.552</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">PT1540.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 20:39:08 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.76633 -18.73751 -14.04283 -10.00887 -10.00434 -9.93869 -9.93171 -9.92068 -9.92021 -9.91225 -9.91176 -9.91140 -9.91107 -9.90814 -9.90158 -0.96215 -0.95060 -0.86107 -0.78146 -0.72281 -0.70104 -0.67912 -0.66331 -0.65383 -0.62217 -0.55121 -0.54053 -0.50481 -0.48729 -0.46681 -0.45808 -0.43757 -0.42633 -0.41761 -0.40868 -0.40351 -0.39695 -0.38594 -0.37773 -0.36901 -0.35802 -0.35412 -0.35005 -0.34645 -0.33786 -0.32674 -0.32290 -0.31451 -0.30803 -0.30237 -0.23196 -0.23121 -0.21622 -0.21018 -0.20391</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.07789 -0.04774 -0.04282 -0.02432 0.07211 0.08319 0.08663 0.09258 0.09504 0.10247 0.11430 0.11934 0.12194 0.12659 0.13381 0.13889 0.14204 0.14798 0.15528 0.15743 0.16631 0.17436 0.18147 0.18360 0.20087 0.20799 0.21020 0.21723 0.23749 0.24166 0.25583 0.26231 0.27022 0.27710 0.28196 0.29039 0.29118 0.30108 0.31864 0.32429 0.33007 0.33859 0.34300 0.35299 0.36129 0.36737 0.37725 0.38109 0.38759 0.40069 0.40512 0.40809 0.42093 0.42761 0.44004 0.45302 0.46605 0.47358 0.48764 0.48983 0.50219 0.51261 0.52260 0.53305 0.54960 0.59178 0.60427 0.62065 0.62985 0.65061 0.66218 0.66954 0.70737 0.71479 0.73401 0.76597 0.77233 0.79723 0.81902 0.84656 0.87152 0.89639 0.89977 0.92455 0.92673 0.95347 0.97470 0.99657 1.00090 1.02402 1.03429 1.05677 1.07337 1.09093 1.10115 1.11078 1.12900 1.14110 1.15489 1.18291 1.18644 1.22976 1.25734 1.29498 1.33160 1.35651 1.45913 1.49946 1.63692 1.71728 22.30515 22.35854 22.49628 22.52382 22.55088 22.56032 22.60866 22.61587 22.62461 22.65499 22.67457 22.77180 31.49323 41.51587 41.56227</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">-0.286833 -0.217140 -0.093089 -0.587931 0.514174 0.228438 -0.612658 -0.652242 -0.367108 -0.429682 0.246408 -0.230942 -0.223281 -0.239204 -0.761995 0.275035 0.226550 0.262658 0.250815 0.232443 0.287614 0.242423 0.257233 0.230316 0.227494 0.226918 0.230036 0.249832 0.272848 0.240873</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">-0.286833 -0.217140 -0.093089 -0.086346 0.514174 0.228438 -0.099185 0.110237 -0.109875 -0.199366 0.246408 -0.003448 0.003637 -0.009168 0.001557</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">5.90349204e-01 2.80977104e-01 -3.71085306e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.84483318e+02 1.13836343e+01 1.33141259e+02 -1.09844119e+01 9.50325641e+00 9.99366219e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.7031 -6.0912 0.0004 0.0006 0.0007 4.5567 19.2933 28.1066 34.2809</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">18.6500 27.8008 34.2011 42.7277 74.5510 77.3571 114.0277 157.3930 167.2074 211.5338 236.8891 291.4009 318.5335 392.1403 404.2749 423.7399 449.2610 465.9373 506.2187 521.8785 574.9381 607.8301 617.6093 664.0500 706.1329 735.8148 774.7160 807.2834 813.9469 858.2763 906.7294 912.3535 940.6606 976.8784 980.7130 989.8934 998.6163 1018.2440 1025.8941 1028.0381 1081.7620 1096.1841 1113.1882 1145.6327 1172.7992 1185.1462 1187.3065 1210.0606 1226.0288 1248.8644 1262.3806 1324.8894 1354.1632 1372.2646 1380.1798 1391.8350 1441.4969 1443.4919 1449.3067 1452.8306 1456.3512 1462.8752 1483.2365 1488.9205 1500.5141 1583.4659 1595.1271 1613.8428 1628.5152 2973.0464 2979.5897 2998.1896 3043.7629 3061.8245 3063.2216 3069.9982 3106.0055 3113.7679 3118.7485 3123.6805 3124.7644 3135.1439 3146.5045 3163.6684</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">3.9454 3.0712 3.5442 4.3764 4.1137 2.4313 2.1236 3.4339 1.1177 3.7376 5.1180 3.0032 5.9321 2.1325 2.8200 2.1725 2.8204 4.8262 3.4563 2.9297 4.4281 4.2472 6.1533 5.0161 1.9468 2.1389 2.9495 3.5461 3.5199 1.2454 1.7048 1.7273 1.9782 2.1256 1.3918 5.8551 1.3290 1.7937 2.0371 1.9213 1.5764 1.5650 1.3328 1.5438 1.0559 2.3198 1.1830 2.7268 2.7231 1.3634 1.7038 1.3254 1.3595 1.2578 4.3294 3.0797 1.6272 1.2488 1.1572 1.1310 1.0911 1.1286 2.0418 1.1496 1.0618 6.8654 6.0469 6.0533 7.3283 1.0383 1.0376 1.0622 1.0578 1.0971 1.0949 1.0999 1.1021 1.0877 1.1049 1.0863 1.1013 1.0913 1.0961 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0008 0.0014 0.0024 0.0047 0.0135 0.0086 0.0163 0.0501 0.0184 0.0985 0.1692 0.1503 0.3546 0.1932 0.2716 0.2298 0.3354 0.6173 0.5218 0.4701 0.8624 0.9245 1.3829 1.3032 0.5719 0.6823 1.0430 1.3616 1.3740 0.5405 0.8258 0.8471 1.0313 1.1951 0.7887 3.3803 0.7809 1.0957 1.2632 1.1963 1.0869 1.1080 0.9731 1.1938 0.8557 1.9197 0.9825 2.3525 2.4116 1.2528 1.5997 1.3708 1.4688 1.3955 4.8590 3.5150 1.9922 1.5331 1.4321 1.4065 1.3635 1.4230 2.6466 1.5016 1.4085 10.1422 9.0651 9.2889 11.4509 5.4072 5.4272 5.6259 5.7742 6.0595 6.0534 6.1076 6.2645 6.2136 6.3318 6.2448 6.3355 6.3198 6.3939 6.4955</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0617 2.4019 1.7299 2.3796 13.0702 0.1469 4.2897 1.1288 0.6084 6.8079 3.0071 4.3441 4.7984 6.1962 0.2273 0.7840 0.4816 5.7193 21.6220 7.0726 16.7275 13.7558 0.3204 1.0259 44.9210 45.8489 8.8906 0.4546 10.7115 0.0522 17.3179 0.4937 4.9333 3.4430 0.0692 0.4857 0.7573 12.4516 10.8102 0.8084 20.9097 102.9403 2.7186 43.7834 0.6293 99.1573 5.1511 23.8698 156.9360 57.5354 15.2986 12.5077 9.2073 97.5116 21.2420 24.6823 33.8264 14.4607 16.5108 5.9523 17.6570 33.5003 4.0758 47.0759 10.0898 299.2032 3.4087 6.4273 93.2716 45.7841 3.4829 36.9898 5.5447 19.9367 4.2052 10.5234 1.8830 9.8308 7.4363 0.5374 8.6371 11.1048 35.2063 24.2796</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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">0.07 -0.01 -0.12 -0.01 0.01 0.08 0.00 0.05 0.05 0.00 0.01 0.04 -0.01 -0.02 0.03 0.04 0.03 -0.04 0.04 0.08 -0.04 -0.03 0.10 0.13 0.02 -0.12 0.18 -0.06 0.07 -0.15 0.02 0.00 -0.01 0.01 -0.13 0.15 -0.08 0.05 -0.18 -0.04 -0.05 -0.03 0.02 -0.08 -0.08 -0.02 0.00 0.03 0.02 0.00 0.05 0.04 0.14 0.00 0.07 0.09 -0.11 -0.05 0.06 0.18 -0.03 0.09 0.14 -0.02 0.17 0.13 0.06 -0.18 0.32 -0.09 0.14 -0.26 0.04 -0.21 0.27 -0.12 0.12 -0.32 -0.06 -0.06 -0.05 -0.01 -0.14 -0.05 0.03 -0.11 -0.12 0.05 -0.06 -0.14 0.00 0.09 0.01 -0.07 -0.04 0.16 0.01 0.08 -0.05 0.00 0.11 -0.03 0.01 0.04 -0.01 0.01 0.07 -0.02 0.01 0.06 -0.02 0.00 0.04 -0.12 -0.04 0.03 -0.02 0.06 -0.02 0.02 -0.03 -0.05 0.03 -0.03 -0.03 0.01 0.07 -0.09 0.06 0.02 -0.09 0.05 -0.01 -0.18 -0.08 -0.02 0.14 0.01 0.02 0.14 -0.08 -0.02 0.14 0.02 0.07 0.06 -0.08 0.34 0.00 -0.27 -0.05 0.19 0.18 -0.29 -0.11 -0.32 -0.08 0.08 -0.05 0.10 -0.02 0.03 -0.07 -0.04 0.01 0.11 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                        <array dataType="xsd:double" id="a1.40" size="3">-0.000066270 -0.000131529 0.000003418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000084797 0.000011546 -0.000016780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000013045 0.000013734 0.000033391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000036293 -0.000011858 0.000014213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000057113 0.000104995 0.000028250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000014557 -0.000009921 -0.000040695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000056904 0.000008847 0.000069258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000047455 -0.000081871 0.000026598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000039575 0.000008369 -0.000009817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000017712 0.000023543 0.000010210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000046356 0.000014492 -0.000122565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000005778 0.000018590 -0.000016507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000033466 0.000046255 -0.000007168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000049994 0.000016699 -0.000008269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000005243 0.000014768 0.000001564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000008736 -0.000015431 -0.000000239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000009120 0.000005551 -0.000003000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000035077 0.000007185 0.000019518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000022747 -0.000031865 0.000001019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000011804 -0.000020649 -0.000026268</array>
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                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.862751"
                        y3="2.144428"
                        z3="0.638609"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.609015"
                        y3="0.637122"
                        z3="-0.106825"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.457377"
                        y3="0.239399"
                        z3="-1.064723"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.813514"
                        y3="0.041358"
                        z3="-0.394948"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.580579"
                        y3="-0.295209"
                        z3="0.220952"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.645831"
                        y3="0.121926"
                        z3="1.260871"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.47778"
                        y3="1.968905"
                        z3="0.519333"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.001534"
                        y3="-1.017571"
                        z3="0.531825"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.901643"
                        y3="0.899948"
                        z3="-0.684693"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.788021"
                        y3="0.887552"
                        z3="0.567196"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.252447"
                        y3="-1.208002"
                        z3="1.157214"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.157463"
                        y3="0.709554"
                        z3="-0.061889"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.335223"
                        y3="-0.344283"
                        z3="0.862484"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.778803"
                        y3="0.042207"
                        z3="-0.211494"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.11329"
                        y3="-0.69934"
                        z3="-1.532656"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.52854"
                        y3="1.019321"
                        z3="-1.846742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.225193"
                        y3="0.74567"
                        z3="2.064722"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.028707"
                        y3="-0.821882"
                        z3="1.681694"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.030791"
                        y3="2.660394"
                        z3="-0.216302"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.460745"
                        y3="2.37453"
                        z3="0.803088"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.187051"
                        y3="1.939588"
                        z3="1.404265"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.166438"
                        y3="-1.694164"
                        z3="0.750204"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.769125"
                        y3="1.718696"
                        z3="-1.403615"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.387895"
                        y3="-2.031911"
                        z3="1.867053"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.991791"
                        y3="1.380034"
                        z3="-0.297032"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.306981"
                        y3="-0.494649"
                        z3="1.346073"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.386546"
                        y3="0.671279"
                        z3="-0.879875"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.25016"
                        y3="-0.743275"
                        z3="-0.782254"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.45262"
                        y3="-0.478936"
                        z3="0.496891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15NO2/c1-10(14)8-12(15)13(2)9-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,8,14,12,13,9,10,7,4,11,5,6,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:30O1O1NCC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s6;s3;s5;s5;s2s7;s9;s10;s12s13;s11;s4;s4;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
