<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143368</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.7933"
                        y3="-0.5450"
                        z3="-0.0003"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.4263"
                        y3="1.7275"
                        z3="-0.0006"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.4437"
                        y3="1.1163"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.6532"
                        y3="0.4587"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3768"
                        y3="-0.9103"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5850"
                        y3="0.2128"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0393"
                        y3="-1.0502"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.9575"
                        y3="0.9658"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2827"
                        y3="2.5557"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4532"
                        y3="-1.8194"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9731"
                        y3="0.5610"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.0091"
                        y3="0.0450"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7632"
                        y3="-1.3267"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.2081"
                        y3="-0.3261"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.9142"
                        y3="-1.6651"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5860"
                        y3="-1.9841"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.1693"
                        y3="2.0290"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.2631"
                        y3="2.8435"
                        z3="0.9027"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2623"
                        y3="2.8439"
                        z3="-0.9023"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.2508"
                        y3="3.0574"
                        z3="0.0009"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.2757"
                        y3="-2.8911"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.0346"
                        y3="0.4057"
                        z3="0.0010"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.5974"
                        y3="-2.0232"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.4875"
                        y3="0.2422"
                        z3="-0.8933"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4865"
                        y3="0.2424"
                        z3="0.8945"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.0000"
                        y3="-1.5348"
                        z3="0.0015"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6278"
                        y3="-2.2514"
                        z3="0.8803"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6286"
                        y3="-2.2515"
                        z3="-0.8786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2/h4-8H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,14,13,12,10,8,7,5,4,6,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s1s2s6;s8;s10s12;s1;s14;s7;s8;s9;s9;s9;s10;s12;s13;s14;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-23831.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=000143368.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000143368</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 12 12 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 14 11 4 6 9 5 8 7 10 7 11 16 12 17 18 19 20 13 21 13 22 23 15 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3769 1.4316 1.2514 1.3767 1.3691 1.4484 1.3966 1.3994 1.423 1.4089 1.3758 1.4311 1.0822 1.3978 1.0841 1.0931 1.0931 1.0904 1.3996 1.0863 1.3936 1.0871 1.0867 1.5138 1.0954 1.0954 1.0936 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 3 3 3 18 18 19 5 5 13 1 1 2 8 8 13 10 10 12 1 1 1 15 15 24 14 14 14 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">14 6 9 9 5 8 8 7 10 10 7 11 11 6 16 16 12 17 17 18 19 20 19 20 20 13 21 21 2 6 6 13 22 22 12 23 23 15 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">117.7652 110.1747 124.9149 124.9105 107.1182 130.2216 122.6602 107.0566 118.7691 134.1743 107.9251 124.6255 127.4494 107.7255 125.9866 126.288 117.5484 122.512 119.9396 108.5015 108.4973 111.0125 111.3025 108.7717 108.7674 119.2048 120.7794 120.0159 122.2079 112.4784 125.3137 121.0427 119.4157 119.5416 120.7749 119.5288 119.6963 109.0091 109.3257 109.3277 109.8858 109.8951 109.3811 110.9612 110.5983 110.5996 108.8464 108.8579 106.8635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">14 14 11 11 11 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 8 8 3 3 5 5 4 4 10 10 4 4 7 7 3 3 11 11 3 3 7 7 4 4 17 17 5 5 21 21 8 8 22 22 1 1 1 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">11 11 14 14 14 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">2 6 15 24 25 5 8 5 8 7 11 7 11 18 19 20 18 19 20 7 10 7 10 12 17 12 17 6 16 6 16 13 21 13 21 5 16 5 16 1 2 1 2 13 22 13 22 12 23 12 23 10 23 10 23 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">0.0013 -179.9402 -179.9983 -59.8616 59.8524 -0.0109 179.9993 179.9946 0.0048 0.0001 179.9793 179.9946 -0.0262 119.4852 -119.4567 0.0102 -60.5085 60.5496 -179.9834 0.017 -179.9867 -179.9923 0.0041 -179.9968 0.0002 0.0147 -179.9882 -0.0171 -179.9953 179.9874 0.0092 -0.0229 179.9994 179.9722 -0.0054 0.0105 179.9886 -179.9679 0.0102 179.9689 0.0296 -0.0561 -179.9954 -0.0147 179.9898 179.9881 -0.0073 0.0231 -179.9862 -179.9991 -0.0084 -0.004 -179.9946 179.9915 0.0009 179.9992 -59.1015 59.0846 60.2086 -178.8921 -60.706 -60.202 60.6972 178.8834</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">152</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6786 NPrTT= 34807 LenC2= 6159 LenP2D= 20732.</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= 176 RedAO= T EigKep= 6.10D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 6 out of a maximum of 152</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="78">0.00584 0.01052 0.01273 0.01604 0.01677 0.01935 0.01990 0.01997 0.02025 0.02039 0.02055 0.02077 0.02096 0.02107 0.02128 0.02136 0.02150 0.02205 0.04342 0.05472 0.05580 0.05818 0.06102 0.07253 0.07641 0.10411 0.13564 0.14310 0.15757 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16066 0.16150 0.16477 0.18905 0.22002 0.22269 0.22508 0.23845 0.24486 0.24734 0.25000 0.25022 0.25566 0.28448 0.29647 0.31579 0.34084 0.34195 0.34241 0.34388 0.34403 0.34455 0.34558 0.35060 0.35170 0.35252 0.35339 0.35536 0.35741 0.38978 0.39180 0.41132 0.41331 0.41752 0.43999 0.45375 0.45895 0.46637 0.47331 0.49154 0.51244 0.52318 0.83198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.82910245D-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">0.00128470 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000101 0.00000088 0.00000088</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">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 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 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="142">2.64870 2.82198 2.38610 2.64194 2.67572 2.77943 2.73349 2.67748 2.70958 2.68987 2.65444 2.77062 2.05478 2.65790 2.06877 2.08261 2.08262 2.08014 2.65255 2.07011 2.70357 2.07070 2.06992 2.88204 2.08873 2.08873 2.08882 2.08502 2.08502 2.01536 1.88508 2.18867 2.20943 1.88851 2.27307 2.12160 1.86699 2.08490 2.33130 1.90958 2.13638 2.23722 1.87461 2.23621 2.17236 2.05274 2.13050 2.09994 1.93548 1.93550 1.89794 1.87863 1.90801 1.90801 2.07496 2.09987 2.10836 2.14050 1.93489 2.20779 2.12222 2.08140 2.07957 2.10995 2.09499 2.07824 1.86095 1.89272 1.89269 1.96489 1.96490 1.88533 1.91584 1.93615 1.93615 1.89092 1.89092 1.89264 0.00138 3.14009 -3.14159 -1.02159 1.02160 -0.00006 3.14152 -3.14157 0.00001 0.00016 -3.14154 -3.14152 -0.00003 2.09869 -2.09827 0.00021 -1.04281 1.04342 -3.14128 -0.00005 3.14157 3.14155 -0.00001 3.14159 0.00003 -0.00001 -3.14158 0.00015 -3.14157 -3.14148 -0.00002 0.00002 3.14158 -3.14152 0.00003 -0.00019 3.14152 3.14151 0.00004 -3.14000 -0.00142 0.00147 3.14004 0.00002 -3.14156 3.14159 0.00001 -0.00002 3.14156 -3.14157 0.00001 0.00000 -3.14158 3.14158 0.00000 -3.14158 -1.05235 1.05238 1.06813 -3.12583 -1.02109 -1.06814 1.02109 3.12582</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">-0.00020 -0.00015 0.00021 0.00008 -0.00004 -0.00004 0.00000 0.00003 0.00016 0.00002 0.00015 0.00011 0.00000 0.00007 0.00002 -0.00001 -0.00001 0.00013 0.00010 0.00000 0.00001 0.00003 0.00004 0.00005 0.00002 0.00002 0.00002 0.00006 0.00006 -0.00004 0.00007 -0.00005 -0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00021 -0.00019 -0.00004 -0.00007 0.00011 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00005 0.00000 0.00005 0.00000 -0.00003 0.00003 0.00001 -0.00005 0.00004 0.00000 0.00002 0.00003 -0.00003 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00008 0.00009 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00010 0.00008 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">-0.00030 -0.00128 0.00018 0.00022 -0.00020 0.00003 0.00016 0.00003 0.00020 0.00002 0.00015 0.00011 -0.00001 0.00011 0.00002 0.00003 0.00002 0.00009 0.00012 0.00002 0.00003 0.00004 0.00005 0.00027 0.00014 0.00014 -0.00001 0.00008 0.00008 0.00048 0.00007 0.00014 -0.00021 -0.00011 0.00002 0.00008 0.00004 -0.00006 0.00002 0.00011 0.00006 -0.00017 -0.00011 -0.00021 0.00032 -0.00005 0.00009 -0.00004 -0.00003 -0.00004 -0.00006 0.00010 0.00002 0.00002 -0.00001 0.00011 -0.00010 0.00002 0.00016 -0.00018 -0.00001 -0.00007 0.00008 0.00005 -0.00014 0.00009 0.00030 0.00045 0.00048 -0.00037 -0.00038 -0.00042 -0.00018 0.00005 0.00005 0.00009 0.00009 -0.00010 -0.00126 0.00134 -0.00001 -0.00003 -0.00001 0.00007 0.00007 0.00001 0.00002 -0.00014 -0.00007 -0.00008 -0.00001 0.00000 0.00008 0.00004 -0.00007 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00011 -0.00001 -0.00008 0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00015 0.00006 0.00008 -0.00002 -0.00148 0.00124 -0.00139 0.00133 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00005 -0.00055 -0.00052 -0.00058 0.00054 0.00058 0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">-0.00025 0.00035 0.00008 -0.00008 -0.00005 -0.00014 -0.00024 0.00001 0.00022 0.00000 0.00017 0.00008 -0.00001 0.00007 0.00001 -0.00008 -0.00008 0.00026 0.00013 -0.00003 -0.00008 0.00003 0.00004 -0.00007 -0.00007 -0.00007 0.00001 0.00010 0.00010 -0.00036 0.00019 -0.00031 0.00012 -0.00002 -0.00013 0.00016 0.00004 0.00001 -0.00005 -0.00016 0.00087 -0.00071 -0.00004 -0.00044 0.00048 -0.00014 0.00012 0.00001 0.00003 0.00003 -0.00028 0.00049 -0.00013 -0.00013 -0.00009 0.00017 -0.00008 -0.00024 -0.00006 0.00030 0.00002 -0.00015 0.00014 0.00004 -0.00027 0.00023 -0.00014 -0.00006 -0.00006 -0.00015 -0.00015 0.00055 0.00022 0.00000 0.00000 0.00009 0.00009 -0.00040 -0.00013 0.00016 0.00000 -0.00029 0.00029 0.00000 0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00032 0.00034 0.00001 -0.00035 0.00031 -0.00002 0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00002 -0.00004 0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00006 0.00002 0.00003 -0.00001 -0.00016 0.00014 -0.00013 0.00017 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00026 -0.00025 0.00025 0.00050 0.00000 -0.00025 0.00001 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">-0.00054 -0.00093 0.00026 0.00014 -0.00025 -0.00011 -0.00008 0.00004 0.00042 0.00002 0.00032 0.00019 -0.00002 0.00018 0.00003 -0.00005 -0.00006 0.00035 0.00024 -0.00001 -0.00005 0.00007 0.00009 0.00020 0.00007 0.00007 0.00000 0.00018 0.00018 0.00011 0.00026 -0.00017 -0.00009 -0.00013 -0.00011 0.00024 0.00008 -0.00005 -0.00003 -0.00006 0.00094 -0.00088 -0.00015 -0.00065 0.00080 -0.00019 0.00021 -0.00003 -0.00001 -0.00001 -0.00034 0.00060 -0.00012 -0.00011 -0.00010 0.00028 -0.00018 -0.00022 0.00010 0.00012 0.00000 -0.00022 0.00022 0.00009 -0.00041 0.00032 0.00016 0.00039 0.00042 -0.00051 -0.00052 0.00013 0.00004 0.00005 0.00005 0.00018 0.00018 -0.00050 -0.00139 0.00150 -0.00001 -0.00031 0.00029 0.00007 0.00009 -0.00002 0.00001 -0.00018 -0.00008 -0.00009 0.00001 -0.00031 0.00042 0.00005 -0.00041 0.00032 -0.00005 0.00006 0.00002 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00017 -0.00002 -0.00012 0.00003 -0.00003 0.00002 -0.00008 -0.00003 0.00022 0.00008 0.00011 -0.00003 -0.00164 0.00138 -0.00152 0.00150 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00027 -0.00030 -0.00030 -0.00002 -0.00059 0.00030 0.00058 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.64816 2.82104 2.38635 2.64208 2.67547 2.77933 2.73340 2.67752 2.71000 2.68989 2.65477 2.77081 2.05476 2.65808 2.06880 2.08256 2.08256 2.08049 2.65279 2.07010 2.70352 2.07077 2.07001 2.88224 2.08880 2.08880 2.08882 2.08520 2.08520 2.01548 1.88534 2.18850 2.20934 1.88838 2.27296 2.12184 1.86707 2.08485 2.33127 1.90953 2.13732 2.23634 1.87446 2.23556 2.17316 2.05255 2.13072 2.09992 1.93547 1.93549 1.89759 1.87923 1.90790 1.90790 2.07486 2.10015 2.10818 2.14028 1.93499 2.20791 2.12222 2.08118 2.07979 2.11004 2.09458 2.07856 1.86111 1.89311 1.89311 1.96438 1.96438 1.88547 1.91589 1.93620 1.93620 1.89110 1.89110 1.89214 -0.00001 3.14158 3.14158 -1.02190 1.02188 0.00000 -3.14158 -3.14159 0.00001 -0.00002 3.14157 3.14158 -0.00002 2.09837 -2.09785 0.00027 -1.04322 1.04374 -3.14133 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00001 0.00001 -3.14158 -0.00002 3.14159 3.14158 0.00001 0.00000 -3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14156 0.00001 3.14155 -0.00004 -0.00005 3.14154 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 3.14159 -1.05209 1.05208 1.06783 -3.12585 -1.02168 -1.06784 1.02167 3.12584</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">0.000210 0.000054 0.004495 0.001285</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.116913e-06</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 12 12 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 14 11 4 6 9 5 8 7 10 7 11 16 12 17 18 19 20 13 21 13 22 23 15 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4016 1.4933 1.2627 1.3981 1.4159 1.4708 1.4465 1.4169 1.4338 1.4234 1.4047 1.4661 1.0873 1.4065 1.0947 1.1021 1.1021 1.1008 1.4037 1.0955 1.4307 1.0958 1.0954 1.5251 1.1053 1.1053 1.1054 1.1033 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 4 4 6 3 3 5 4 4 7 3 3 7 5 5 6 4 4 12 3 3 3 18 18 19 5 5 13 1 1 2 8 8 13 10 10 12 1 1 1 15 15 24 14 14 14 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">14 6 9 9 5 8 8 7 10 10 7 11 11 6 16 16 12 17 17 18 19 20 19 20 20 13 21 21 2 6 6 13 22 22 12 23 23 15 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">115.4718 108.0071 125.4016 126.5913 108.2037 130.2375 121.5588 106.9705 119.456 133.5735 109.4112 122.4057 128.1832 107.4075 128.1254 124.4671 117.6133 122.0688 120.3178 110.8948 110.8961 108.7437 107.6377 109.3211 109.3209 118.8864 120.3137 120.8 122.6416 110.8611 126.4971 121.5941 119.2553 119.1507 120.8914 120.0343 119.0743 106.6247 108.445 108.4431 112.58 112.5806 108.0217 109.7698 110.933 110.9332 108.3419 108.3418 108.4405</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-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 =    0.0002|-DE/DX =   -0.0002|-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|-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</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">14 14 11 11 11 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 8 8 3 3 5 5 4 4 10 10 4 4 7 7 3 3 11 11 3 3 7 7 4 4 17 17 5 5 21 21 8 8 22 22 1 1 1 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">11 11 14 14 14 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">2 6 15 24 25 5 8 5 8 7 11 7 11 18 19 20 18 19 20 7 10 7 10 12 17 12 17 6 16 6 16 13 21 13 21 5 16 5 16 1 2 1 2 13 22 13 22 12 23 12 23 10 23 10 23 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">0.0789 179.9137 180.0001 -58.5327 58.5333 -0.0037 -180.0044 -179.999 0.0004 0.0092 180.0032 180.0044 -0.0016 120.2458 -120.2222 0.0121 -59.7485 59.7834 -179.9823 -0.003 -180.001 -180.0024 -0.0004 180.0 0.0014 -0.0008 -179.9993 0.0085 180.0012 180.0062 -0.0011 0.0014 -180.0009 180.004 0.0017 -0.011 -180.0041 -180.0045 0.0024 180.0915 -0.0816 0.0843 179.9111 0.001 180.0017 179.9996 0.0003 -0.0012 -180.0018 180.0011 0.0005 0.0 180.0006 179.9993 -0.0001 180.0008 -60.2954 60.2972 61.1995 -179.0968 -58.5041 -61.1998 58.504</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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|-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="2.7933"
                                 y3="-0.5450"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.4263"
                                 y3="1.7275"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.4437"
                                 y3="1.1163"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.6532"
                                 y3="0.4587"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.3768"
                                 y3="-0.9103"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.5850"
                                 y3="0.2128"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0393"
                                 y3="-1.0502"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.9575"
                                 y3="0.9658"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2827"
                                 y3="2.5557"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4532"
                                 y3="-1.8194"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9731"
                                 y3="0.5610"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.0091"
                                 y3="0.0450"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7632"
                                 y3="-1.3267"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.2081"
                                 y3="-0.3261"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.9142"
                                 y3="-1.6651"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.5860"
                                 y3="-1.9841"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.1693"
                                 y3="2.0290"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.2631"
                                 y3="2.8435"
                                 z3="0.9027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.2623"
                                 y3="2.8439"
                                 z3="-0.9023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.2508"
                                 y3="3.0574"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.2757"
                                 y3="-2.8911"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.0346"
                                 y3="0.4057"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.5974"
                                 y3="-2.0232"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.4875"
                                 y3="0.2422"
                                 z3="-0.8933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.4865"
                                 y3="0.2424"
                                 z3="0.8945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.0000"
                                 y3="-1.5348"
                                 z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.6278"
                                 y3="-2.2514"
                                 z3="0.8803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.6286"
                                 y3="-2.2515"
                                 z3="-0.8786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2/h4-8H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,14,13,12,10,8,7,5,4,6,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s1s2s6;s8;s10s12;s1;s14;s7;s8;s9;s9;s9;s10;s12;s13;s14;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">1.4494636 0.3246917 0.2666159</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="|"
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                        <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>
                     </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="176">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="176">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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">1.13228 0.85938 0.94398 0.88033 1.01426 1.17669 1.26902 0.16015 0.35182 0.46102 1.13249 0.85920 0.97047 0.86412 1.28360 1.07918 1.02616 0.41446 0.24635 0.39272 1.15907 0.83104 0.82370 0.69192 0.98149 0.99040 1.15574 0.08875 0.06490 0.40287 1.17426 0.81384 0.76439 0.26788 0.88446 0.91824 0.83135 -0.04773 -0.05429 0.19740 1.17424 0.81389 0.75523 0.36598 0.93143 0.91975 0.81306 -0.14837 -0.16835 0.22215 1.17419 0.81401 0.75940 0.29190 0.88143 0.89883 0.87592 -0.06476 -0.06378 0.22664 1.17426 0.81399 0.74247 0.57707 0.91375 0.94352 0.79947 0.08860 0.20268 0.24294 1.17428 0.81411 0.74703 0.51268 0.91094 0.94483 0.79702 0.03964 0.18180 0.25560 1.17418 0.81432 0.73690 0.70071 0.97701 0.76660 0.97717 0.17045 0.08248 0.22771 1.17436 0.81404 0.75118 0.55463 0.91996 0.94555 0.75844 0.07277 0.19475 0.24192 1.17449 0.81384 0.79972 0.19595 0.90939 0.82672 0.76214 0.09255 0.08886 0.17161 1.17438 0.81411 0.75552 0.51921 0.93964 0.92279 0.76176 0.11629 -0.02173 0.24699 1.17435 0.81414 0.75316 0.51021 0.93111 0.92608 0.77596 0.08400 0.02850 0.25311 1.17433 0.81424 0.75024 0.56765 0.68933 0.94344 0.98599 0.01297 0.08059 0.19716 1.17419 0.81433 0.72710 0.67135 0.91803 0.88018 0.93909 0.19036 0.13738 0.23111 0.51362 0.20064 0.52034 0.24319 0.51301 0.23391 0.51300 0.23393 0.51795 0.26087 0.52016 0.23508 0.51976 0.24961 0.51986 0.24980 0.51806 0.25893 0.51806 0.25895 0.51188 0.27317 0.51258 0.25761 0.51261 0.25756</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0420 -0.2510 0.0014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2545</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.6418 -82.6377 -90.6887</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8681 0.0032 0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0143 0.0184 -8.0327 -7.8681 0.0032 0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.5200 -4.5487 -0.0144 -34.0628 -21.9682 0.0299 9.3631 4.9318 -0.0025 -0.0017</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3673.4998 -964.2593 -112.9284 -28.2460 -0.0037 17.6044 0.0299 -0.0119 -0.0169 -869.8858 -758.3184 -192.5453 0.0202 0.0075 12.0472</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.811515"
                                 y3="-0.587353"
                                 z3="0.001546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.472103"
                                 y3="1.726281"
                                 z3="0.001194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.45395"
                                 y3="1.154293"
                                 z3="0.000774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.677567"
                                 y3="0.478036"
                                 z3="0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.408396"
                                 y3="-0.943199"
                                 z3="0.000826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.580503"
                                 y3="0.187462"
                                 z3="0.001817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.016941"
                                 y3="-1.0992"
                                 z3="0.001705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.001784"
                                 y3="0.981967"
                                 z3="-0.00077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.288126"
                                 y3="2.615729"
                                 z3="0.000445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.495911"
                                 y3="-1.861585"
                                 z3="0.000448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.999762"
                                 y3="0.555289"
                                 z3="0.002693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.054339"
                                 y3="0.049031"
                                 z3="-0.001147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.806934"
                                 y3="-1.360083"
                                 z3="-0.000546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.28252"
                                 y3="-0.330122"
                                 z3="0.000271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.964057"
                                 y3="-1.694476"
                                 z3="-0.000836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.591202"
                                 y3="-2.022531"
                                 z3="0.002318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.215067"
                                 y3="2.055734"
                                 z3="-0.001251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.270945"
                                 y3="2.948073"
                                 z3="0.890132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.271691"
                                 y3="2.947611"
                                 z3="-0.888953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.283987"
                                 y3="3.084709"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.308196"
                                 y3="-2.940836"
                                 z3="0.000889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.089201"
                                 y3="0.409255"
                                 z3="-0.001933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.657794"
                                 y3="-2.049896"
                                 z3="-0.000883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.531895"
                                 y3="0.269588"
                                 z3="-0.894084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.533519"
                                 y3="0.268961"
                                 z3="0.894589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.061698"
                                 y3="-1.5641"
                                 z3="-0.001793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.684218"
                                 y3="-2.275634"
                                 z3="0.894326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.682584"
                                 y3="-2.275003"
                                 z3="-0.895895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2/h4-8H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,14,13,12,10,8,7,5,4,6,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s1s2s6;s8;s10s12;s1;s14;s7;s8;s9;s9;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.338398 0.000000 3.700891 2.981436 0.000000 4.613775 4.333345 1.398057 0.000000 4.234888 4.710031 2.304438 1.446500 0.000000 2.361727 2.438466 1.415930 2.276690 2.287818 0.000000 2.841062 3.743149 2.302167 2.314959 1.433849 1.404671 0.000000 6.021397 5.524260 2.553655 1.416862 2.499031 3.669336 3.666602 0.000000 4.457299 2.899997 1.470814 2.549564 3.731081 2.578953 3.727434 3.167509 0.000000 5.458245 6.128127 3.642131 2.478610 1.423419 3.696338 2.625958 2.888200 4.992058 0.000000 1.401633 1.262668 2.525770 3.678141 3.723037 1.466149 2.582424 5.019714 3.078936 5.104151 0.000000 6.895285 6.738518 3.766219 2.415180 2.825870 4.636910 4.230103 1.406500 4.557664 2.465594 6.075233 0.000000 6.663407 6.996567 4.191013 2.812985 2.434498 4.652366 3.832765 2.476584 5.309340 1.403669 6.114440 1.430669 0.000000 1.493327 2.739782 4.963632 6.014629 5.723844 3.738024 4.334357 7.401532 5.437724 6.949281 2.448458 8.345477 8.154759 0.000000 2.420571 4.232189 6.121298 6.987917 6.416586 4.770455 4.982802 8.403450 6.794358 7.461840 3.721358 9.185385 8.777363 1.525108 0.000000 2.643772 4.194208 3.344332 3.376411 2.272300 2.210019 1.087343 4.683649 4.720876 3.091306 2.937549 5.086495 4.447746 4.060798 4.385145 0.000000 6.580700 5.696705 2.904542 2.202961 3.501094 4.230461 4.516580 1.094744 2.980030 3.982784 5.426397 2.175140 3.466715 7.868044 8.997896 5.578524 0.000000 4.443345 2.669847 2.129337 3.269517 4.330479 2.916488 4.151414 3.920464 1.102070 5.619594 3.082494 5.282699 5.998551 5.256534 6.661260 5.059415 3.707171 0.000000 4.442935 2.669423 2.129357 3.269408 4.330451 2.916721 4.151488 3.920238 1.102075 5.619521 3.082932 5.282472 5.998390 5.255569 6.660032 5.059522 3.706878 1.779086 0.000000 5.500652 3.994188 2.101301 2.636219 4.029829 3.445340 4.381497 2.715207 1.100764 5.092600 4.144994 4.109768 5.110914 6.530472 7.866299 5.440610 2.188118 1.796939 1.796941 0.000000 5.634743 6.680811 4.495365 3.476546 2.190935 4.258031 2.966123 3.983648 5.912368 1.095454 5.548098 3.462415 2.178301 7.088961 7.378285 3.041347 5.078201 6.490144 6.490104 6.111971 0.000000 7.963326 7.675147 4.694746 3.412328 3.921411 5.674042 5.324297 2.164558 5.283829 3.447009 7.090468 1.095765 2.185124 9.400842 10.271012 6.179043 2.494649 5.997712 5.997435 4.651636 4.353975 0.000000 7.611151 8.068144 5.285747 3.907965 3.432691 5.696098 4.770427 3.454643 6.392343 2.170069 7.149129 2.183953 1.095355 9.104221 9.628413 5.249068 4.351741 7.075738 7.075561 6.143837 2.512844 2.496704 0.000000 2.120426 2.676980 5.142191 6.276992 6.128521 4.052515 4.802169 7.619830 5.434810 7.398117 2.701394 8.635357 8.543436 1.105310 2.200501 4.646117 8.000180 5.339794 5.032015 6.522928 7.608853 9.663380 9.519884 0.000000 2.120401 2.677943 5.143693 6.278632 6.129804 4.053396 4.802977 7.621735 5.436458 7.399433 2.701369 8.637247 8.545070 1.105309 2.200508 4.646392 8.002229 5.034600 5.340353 6.524743 7.609900 9.665412 9.521513 1.788674 0.000000 3.393778 4.869477 7.059981 8.004158 7.495853 5.754257 6.062609 9.414306 7.602054 8.562778 4.581610 10.243847 9.870740 2.165220 1.105357 5.489672 9.957989 7.395136 7.393698 8.693129 8.482366 11.324163 10.730494 2.549292 2.549302 0.000000 2.674765 4.659020 6.242084 6.989596 6.300291 4.868664 4.895329 8.395701 7.031974 7.247393 4.001930 9.086712 8.587124 2.178466 1.103344 4.196728 9.053260 6.838429 7.066313 8.071724 7.080578 10.175049 9.387521 3.114445 2.549054 1.790743 0.000000 2.674782 4.658462 6.240839 6.988116 6.299036 4.867925 4.894530 8.393964 7.030693 7.246043 4.001943 9.084907 8.585491 2.178468 1.103344 4.196420 9.051440 7.066326 6.836061 8.070250 7.079447 10.173111 9.385861 2.549050 3.114451 1.790741 1.790222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3910898 0.3164376 0.2590702</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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6786 NPrTT= 34807 LenC2= 6141 LenP2D= 20577.</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= 176 RedAO= T EigKep= 6.63D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28.</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">-669.112788941498</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.212398153440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099609211942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.308978958437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096580804996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.655258325515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.653720632922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.353269208283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.698010882768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.408300117530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055030909246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.413645568020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005345450491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.414023549818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377981798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.414038530958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014981140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.414047947004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009416046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.414100086632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052139628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.414100094747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.414100211514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.414100282301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.414100298039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.414100298170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.414100298204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.414100298215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-669.414100298</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">6.671645396316e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.459533860113e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.173631195335e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   402653184 MDV=   281225863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225863 LenY=   281194446</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.65410140e-02 -9.87520185e-02 5.57357982e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020467102 -0.022121143 -0.000032608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009542700 0.017920868 -0.000043794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012793114 0.035425364 0.000016761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003698033 0.022565044 -0.000018090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000480116 -0.030485415 0.000011649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004357295 -0.015910006 -0.000042620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001800234 -0.035102395 -0.000042710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007330793 0.006480073 0.000014722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001711519 0.004812107 -0.000026746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004275960 -0.009152602 0.000038756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009395898 0.007389835 0.000124831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006067719 0.021354040 0.000005087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004871541 -0.024618499 -0.000029476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024439955 0.004357653 -0.000009638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006848195 -0.007432327 0.000055727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003788233 -0.001809889 0.000002004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000687746 0.007081816 0.000005130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005567335 0.007656281 0.000785976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005560478 0.007655848 -0.000768382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007458174 0.000624576 0.000006925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001580890 -0.006220890 -0.000006384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005313869 0.002571706 0.000000847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004466198 -0.003896260 -0.000001129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001800415 0.007505204 -0.003632665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001791788 0.007491423 0.003630935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006244059 0.001895004 -0.000005759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035953 -0.003008007 0.005856847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038961 -0.003029409 -0.005896196</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035425364</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010117093</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">-669.427466124236</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427522873950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056749714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427520724060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002149889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427523371991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002647931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427523400816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427523440430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427523440990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427523441037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427523441058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-669.427523441</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">6.661450324843e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.428503184295e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.158829304084e+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=124199850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113646 IEndB=      113646 NGot=   402653184 MDV=   281225863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225863 LenY=   281194446</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=  15576 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="176">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.799255 -18.754992 -14.056187 -10.028605 -9.954532 -9.947963 -9.943512 -9.933250 -9.910314 -9.909742 -9.907624 -9.906509 -9.902972 -9.901734 -9.894816 -1.000538 -0.924385 -0.908176 -0.770995 -0.737305 -0.706078 -0.682245 -0.667526 -0.630023 -0.600890 -0.563829 -0.535387 -0.526293 -0.502636 -0.471865 -0.453745 -0.435670 -0.434385 -0.415871 -0.402345 -0.397500 -0.389948 -0.383075 -0.371099 -0.367150 -0.352229 -0.350778 -0.347963 -0.347483 -0.319759 -0.318778 -0.302895 -0.297590 -0.289329 -0.252686 -0.250185 -0.225640 -0.205819 -0.186685 -0.082539 -0.024526 -0.010393 0.052458 0.056344 0.080674 0.086814 0.091014 0.103547 0.110015 0.113565 0.118794 0.129539 0.135995 0.146261 0.161396 0.163758 0.172399 0.173385 0.175317 0.179280 0.190356 0.194547 0.204122 0.214811 0.220627 0.226176 0.241870 0.250628 0.259679 0.262767 0.271629 0.274815 0.282925 0.283000 0.293830 0.299692 0.312714 0.314007 0.327194 0.337345 0.349176 0.350981 0.363789 0.365916 0.370058 0.382124 0.388597 0.388863 0.404290 0.411792 0.424055 0.429174 0.437025 0.444039 0.467315 0.471862 0.491184 0.492375 0.496628 0.524201 0.532755 0.540573 0.587322 0.605947 0.614111 0.637755 0.641498 0.675547 0.698070 0.709673 0.747405 0.750516 0.764176 0.829656 0.832020 0.838980 0.866148 0.883927 0.908866 0.921145 0.940102 0.957022 0.968383 0.973664 0.988202 1.012835 1.034362 1.058773 1.060402 1.076479 1.080330 1.091148 1.099074 1.127117 1.142753 1.183058 1.225400 1.251314 1.255918 1.283190 1.315851 1.351703 1.457287 1.517991 1.696025 1.750466 22.272253 22.432539 22.494459 22.524356 22.567126 22.575011 22.615763 22.623759 22.657771 22.678391 22.742359 22.785058 31.533779 41.518855 41.561005</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">29.115778 29.117176 22.045762 15.956241 15.959745 15.954719 15.953758 15.957083 15.954976 15.953246 15.956496 15.955181 15.953664 15.956301 15.956578 2.466834 2.697349 1.935785 1.555262 1.582095 1.559097 1.635646 1.663345 1.615448 1.648610 1.569356 1.507503 1.478365 1.650329 1.371851 1.515483 1.459236 1.124424 1.050245 1.711838 1.655862 1.469559 1.443209 1.332724 1.359027 1.281933 1.495171 1.046596 1.338790 1.471647 1.189460 1.621949 1.909377 1.209993 1.713825 1.726552 2.464070 1.367707 1.430256 1.850230 1.615433 1.584246 1.906560 2.309952 1.480376 1.137321 1.318199 1.258227 1.166323 1.723652 1.251750 1.099519 1.190957 1.243555 1.768627 1.101431 1.358027 0.952236 1.523489 1.405471 1.208889 1.445559 1.648483 1.667489 1.398940 1.506965 1.504578 1.342358 1.114178 2.185037 1.463976 1.368457 1.260126 1.437698 1.550103 1.747041 1.302089 1.883093 1.595030 1.985989 1.335736 1.925175 1.372675 1.939379 1.878511 1.424301 2.018562 2.182215 1.792399 1.466114 2.207949 2.405915 2.175786 1.538672 2.261340 2.348470 2.288218 2.257675 1.514516 1.509382 2.378843 2.486491 2.441716 2.066511 2.572700 2.573481 2.325808 2.654648 2.193548 2.837972 2.597747 2.383603 2.574367 2.618960 2.654504 2.729243 2.988010 2.972148 2.948836 2.906198 2.891291 2.885354 2.962649 2.877604 2.829274 2.939317 2.655582 2.459086 2.837300 2.618608 2.642432 2.571021 2.833479 2.846532 2.687724 2.782765 2.685991 2.970558 2.819583 2.749048 2.905556 2.865674 2.879886 4.210513 5.068394 5.390829 57.410288 57.412583 57.405886 57.404149 57.400541 57.399787 57.385783 57.396046 57.396992 57.398017 57.390413 57.380523 80.070905 105.848803 105.840411</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.661450324843D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1196.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-19T11:01:51.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.248936 -0.268730 -0.189877 0.250203 0.320995 0.206229 -0.498753 -0.377944 -0.627525 -0.427593 0.164736 -0.228957 -0.250626 -0.215944 -0.683119 0.285734 0.236469 0.253081 0.253071 0.221176 0.244760 0.230622 0.230334 0.223004 0.222997 0.214949 0.229807 0.229839</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="49">-9.94796 -9.94351 -9.93325 -9.91031 -9.90974 -9.90762 -9.90651 -9.90297 -9.90173 -9.89482 -1.00054 -0.92439 -0.90818 -0.77099 -0.73730 -0.70608 -0.68224 -0.66753 -0.63002 -0.60089 -0.56383 -0.53539 -0.52629 -0.50264 -0.47187 -0.45375 -0.43567 -0.43438 -0.41587 -0.40234 -0.39750 -0.38995 -0.38307 -0.37110 -0.36715 -0.35223 -0.35078 -0.34796 -0.34748 -0.31976 -0.31878 -0.30289 -0.29759 -0.28933 -0.25269 -0.25019 -0.22564 -0.20582 -0.18669</array>
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                           <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>
                        </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="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13241 0.85927 0.95070 0.90385 0.99540 1.15225 1.26474 0.19308 0.35281 0.47017 1.13252 0.85917 0.97231 0.86775 1.27316 1.07351 1.03048 0.41372 0.25342 0.39706 1.15916 0.83105 0.82107 0.72974 0.96607 0.97208 1.14671 0.11403 0.07875 0.40872 1.17434 0.81391 0.76208 0.31990 0.87218 0.89801 0.82038 -0.05661 -0.05609 0.20524 1.17431 0.81395 0.75374 0.40392 0.92104 0.89977 0.80650 -0.14186 -0.16872 0.22850 1.17431 0.81407 0.75723 0.35028 0.85737 0.87256 0.86713 -0.07886 -0.07118 0.23745 1.17431 0.81403 0.74337 0.58765 0.90944 0.93204 0.79119 0.08265 0.19233 0.24657 1.17432 0.81414 0.74713 0.52390 0.90214 0.93790 0.79344 0.03641 0.16536 0.26031 1.17422 0.81435 0.73525 0.71099 0.97188 0.75216 0.97281 0.17282 0.08352 0.23023 1.17438 0.81406 0.75083 0.56206 0.91427 0.93842 0.75893 0.07362 0.18211 0.24558 1.17457 0.81385 0.79810 0.24455 0.89557 0.81835 0.74894 0.08167 0.08061 0.17729 1.17442 0.81415 0.75496 0.53606 0.93268 0.90844 0.75672 0.11385 -0.01802 0.25183 1.17440 0.81418 0.75275 0.52538 0.92622 0.91146 0.77082 0.08238 0.03260 0.25748 1.17444 0.81421 0.75064 0.59685 0.66261 0.93399 0.97759 0.02615 0.08203 0.19782 1.17422 0.81436 0.72612 0.68204 0.91181 0.87270 0.93570 0.19034 0.13508 0.23217 0.51020 0.20607 0.51560 0.25416 0.50881 0.23554 0.50880 0.23552 0.51385 0.26953 0.51548 0.24259 0.51584 0.26083 0.51591 0.25981 0.51311 0.25949 0.51312 0.25951 0.50748 0.28153 0.50879 0.26071 0.50879 0.26071</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.274685 -0.273096 -0.227371 0.246666 0.308850 0.219641 -0.473576 -0.355052 -0.618245 -0.414244 0.166501 -0.225083 -0.247667 -0.216323 -0.674527 0.283734 0.230236 0.255656 0.255685 0.216621 0.241925 0.223321 0.224277 0.227396 0.227368 0.210983 0.230501 0.230506</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">5.93250941e-02 -5.80596806e-02 -4.95050653e-04</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">0.1508 -0.1476 -0.0013</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2110</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.7265 -81.5539 -91.5164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.7617 0.0019 -0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5391 0.7117 -9.2508 -7.7617 0.0019 -0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.5021 -0.6892 -0.1330 -33.2556 -21.7108 -0.0922 10.5727 5.3228 -0.0467 0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3742.9323 -989.9018 -114.7173 -29.3745 -0.1430 21.2627 -0.0916 -0.2898 -0.0328 -889.0947 -780.4127 -200.0384 -0.0373 -0.1029 11.9428</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">-669.4275234</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.037E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.096E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3486124,0.5291194,-6.8777318,-5.7706029,0.0014261,-0.0025356</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0593251 -0.0580597 -0.0004951</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="2.81151539"
                        y3="-0.58735284"
                        z3="0.00154588">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000038929 0.000158890 0.000100187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000112911 0.000182959 0.000133458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000027106 -0.000070839 0.000027836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000110934 -0.000070914 -0.000000180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000130483 0.000049926 -0.000013486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000133456 0.000393800 0.000072267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000289251 -0.000158095 0.000028319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000043706 0.000108674 -0.000005346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000210444 -0.000044674 -0.000001564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000109697 -0.000084198 -0.000006397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000133335 -0.000432891 -0.000353489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020094 -0.000101959 -0.000000432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000076070 0.000104177 0.000001041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000257063 0.000075877 0.000008082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000099200 0.000074893 0.000003256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000075465 -0.000044866 0.000001613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019374 0.000013395 0.000000021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000039944 -0.000012857 0.000013689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000040813 -0.000016777 -0.000011608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000136415 0.000029638 0.000001289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000022411 -0.000009744 0.000000464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000020582 0.000031332 0.000001521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002615 -0.000065922 0.000001239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000028234 -0.000012584 -0.000028887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000039049 -0.000013341 0.000027865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000018338 0.000017077 -0.000000387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000034363 -0.000050615 0.000027562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000035349 -0.000050362 -0.000027932</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.47210282"
                        y3="1.72628135"
                        z3="0.00119379"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.45395048"
                        y3="1.15429274"
                        z3="0.00077444"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.67756739"
                        y3="0.47803577"
                        z3="0.00021208"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.40839571"
                        y3="-0.94319884"
                        z3="0.00082635"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.58050313"
                        y3="0.18746172"
                        z3="0.00181749"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.01694111"
                        y3="-1.09920037"
                        z3="0.00170504"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.00178422"
                        y3="0.98196739"
                        z3="-0.00076955"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.28812628"
                        y3="2.61572855"
                        z3="0.00044453"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4959111"
                        y3="-1.8615846"
                        z3="0.00044786"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.99976165"
                        y3="0.55528895"
                        z3="0.00269275"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.05433936"
                        y3="0.04903079"
                        z3="-0.00114748"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.80693395"
                        y3="-1.36008345"
                        z3="-0.00054638"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.28252014"
                        y3="-0.33012219"
                        z3="0.00027075"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.96405693"
                        y3="-1.69447632"
                        z3="-0.00083556"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.59120157"
                        y3="-2.02253084"
                        z3="0.00231785"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.21506693"
                        y3="2.05573355"
                        z3="-0.00125056"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.27094524"
                        y3="2.9480726"
                        z3="0.89013247"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.27169096"
                        y3="2.94761133"
                        z3="-0.8889535"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.28398669"
                        y3="3.08470873"
                        z3="-0.00009552"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.30819638"
                        y3="-2.9408357"
                        z3="0.000889"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.08920097"
                        y3="0.40925456"
                        z3="-0.00193311"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.65779381"
                        y3="-2.04989567"
                        z3="-0.00088253"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.53189466"
                        y3="0.26958815"
                        z3="-0.89408367"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.53351949"
                        y3="0.26896121"
                        z3="0.89458942"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.06169758"
                        y3="-1.56409971"
                        z3="-0.0017933"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6842182"
                        y3="-2.27563408"
                        z3="0.89432606"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.68258441"
                        y3="-2.27500278"
                        z3="-0.89589461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2/h4-8H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,14,13,12,10,8,7,5,4,6,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s1s2s6;s8;s10s12;s1;s14;s7;s8;s9;s9;s9;s10;s12;s13;s14;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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143368</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H13NO2)]</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="2.81152"
                        y3="-0.58735"
                        z3="0.00155"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.4721"
                        y3="1.72628"
                        z3="0.00119"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.45395"
                        y3="1.15429"
                        z3="0.00077"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.67757"
                        y3="0.47804"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4084"
                        y3="-0.9432"
                        z3="0.00083"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5805"
                        y3="0.18746"
                        z3="0.00182"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.01694"
                        y3="-1.0992"
                        z3="0.00171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.00178"
                        y3="0.98197"
                        z3="-0.00077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.28813"
                        y3="2.61573"
                        z3="0.00045"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.49591"
                        y3="-1.86159"
                        z3="0.00045"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.99976"
                        y3="0.55529"
                        z3="0.00269"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.05434"
                        y3="0.04903"
                        z3="-0.00115"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.80693"
                        y3="-1.36008"
                        z3="-0.00055"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.28252"
                        y3="-0.33012"
                        z3="0.00027"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.96406"
                        y3="-1.69448"
                        z3="-0.00084"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5912"
                        y3="-2.02253"
                        z3="0.00232"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.21507"
                        y3="2.05573"
                        z3="-0.00125"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.27095"
                        y3="2.94807"
                        z3="0.89013"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.27169"
                        y3="2.94761"
                        z3="-0.88895"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.28399"
                        y3="3.08471"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3082"
                        y3="-2.94084"
                        z3="0.00089"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.0892"
                        y3="0.40926"
                        z3="-0.00193"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.65779"
                        y3="-2.0499"
                        z3="-0.00088"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.5319"
                        y3="0.26959"
                        z3="-0.89408"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.53352"
                        y3="0.26896"
                        z3="0.89459"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.0617"
                        y3="-1.5641"
                        z3="-0.00179"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.68422"
                        y3="-2.27563"
                        z3="0.89433"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.68258"
                        y3="-2.2750"
                        z3="-0.8959"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2/h4-8H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,14,13,12,10,8,7,5,4,6,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s1s2s6;s8;s10s12;s1;s14;s7;s8;s9;s9;s9;s10;s12;s13;s14;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-19301.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=000143368-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000143368</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000454 0.000111 0.005686 0.002009</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.330891e-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">934.1013354233</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="2.811515"
                                 y3="-0.587353"
                                 z3="0.001546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.472103"
                                 y3="1.726281"
                                 z3="0.001194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.45395"
                                 y3="1.154293"
                                 z3="0.000774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.677567"
                                 y3="0.478036"
                                 z3="0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.408396"
                                 y3="-0.943199"
                                 z3="0.000826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.580503"
                                 y3="0.187462"
                                 z3="0.001817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.016941"
                                 y3="-1.0992"
                                 z3="0.001705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.001784"
                                 y3="0.981967"
                                 z3="-0.00077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.288126"
                                 y3="2.615729"
                                 z3="0.000445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.495911"
                                 y3="-1.861585"
                                 z3="0.000448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.999762"
                                 y3="0.555289"
                                 z3="0.002693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.054339"
                                 y3="0.049031"
                                 z3="-0.001147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.806934"
                                 y3="-1.360083"
                                 z3="-0.000546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.28252"
                                 y3="-0.330122"
                                 z3="0.000271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.964057"
                                 y3="-1.694476"
                                 z3="-0.000836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.591202"
                                 y3="-2.022531"
                                 z3="0.002318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.215067"
                                 y3="2.055734"
                                 z3="-0.001251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.270945"
                                 y3="2.948073"
                                 z3="0.890132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.271691"
                                 y3="2.947611"
                                 z3="-0.888953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.283987"
                                 y3="3.084709"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.308196"
                                 y3="-2.940836"
                                 z3="0.000889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.089201"
                                 y3="0.409255"
                                 z3="-0.001933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.657794"
                                 y3="-2.049896"
                                 z3="-0.000883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.531895"
                                 y3="0.269588"
                                 z3="-0.894084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.533519"
                                 y3="0.268961"
                                 z3="0.894589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.061698"
                                 y3="-1.5641"
                                 z3="-0.001793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.684218"
                                 y3="-2.275634"
                                 z3="0.894326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.682584"
                                 y3="-2.275003"
                                 z3="-0.895895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2/h4-8H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,14,13,12,10,8,7,5,4,6,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s1s2s6;s8;s10s12;s1;s14;s7;s8;s9;s9;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.338398 0.000000 3.700891 2.981435 0.000000 4.613774 4.333345 1.398057 0.000000 4.234888 4.710031 2.304439 1.446500 0.000000 2.361727 2.438466 1.415929 2.276690 2.287819 0.000000 2.841062 3.743149 2.302166 2.314959 1.433849 1.404671 0.000000 6.021397 5.524260 2.553656 1.416862 2.499030 3.669336 3.666601 0.000000 4.457298 2.899997 1.470814 2.549564 3.731082 2.578953 3.727434 3.167510 0.000000 5.458245 6.128127 3.642132 2.478611 1.423419 3.696339 2.625958 2.888200 4.992059 0.000000 1.401633 1.262668 2.525770 3.678141 3.723038 1.466149 2.582424 5.019714 3.078936 5.104151 0.000000 6.895284 6.738518 3.766219 2.415180 2.825870 4.636910 4.230102 1.406500 4.557664 2.465594 6.075233 0.000000 6.663406 6.996567 4.191013 2.812985 2.434498 4.652365 3.832765 2.476583 5.309340 1.403669 6.114440 1.430668 0.000000 1.493327 2.739782 4.963631 6.014629 5.723844 3.738024 4.334357 7.401531 5.437724 6.949281 2.448457 8.345476 8.154759 0.000000 2.420571 4.232188 6.121298 6.987917 6.416586 4.770455 4.982802 8.403450 6.794358 7.461840 3.721357 9.185384 8.777363 1.525108 0.000000 2.643771 4.194208 3.344332 3.376411 2.272301 2.210019 1.087344 4.683649 4.720877 3.091306 2.937550 5.086495 4.447746 4.060798 4.385144 0.000000 6.580700 5.696705 2.904542 2.202961 3.501095 4.230461 4.516580 1.094744 2.980030 3.982785 5.426398 2.175140 3.466715 7.868044 8.997897 5.578525 0.000000 4.443345 2.669847 2.129337 3.269517 4.330479 2.916488 4.151414 3.920464 1.102069 5.619594 3.082494 5.282699 5.998551 5.256534 6.661260 5.059415 3.707170 0.000000 4.442934 2.669423 2.129356 3.269407 4.330450 2.916721 4.151488 3.920238 1.102075 5.619521 3.082931 5.282471 5.998389 5.255569 6.660032 5.059522 3.706877 1.779085 0.000000 5.500653 3.994188 2.101302 2.636219 4.029829 3.445340 4.381496 2.715207 1.100764 5.092601 4.144995 4.109768 5.110914 6.530473 7.866299 5.440610 2.188118 1.796939 1.796941 0.000000 5.634743 6.680811 4.495365 3.476547 2.190934 4.258031 2.966123 3.983648 5.912368 1.095454 5.548098 3.462416 2.178302 7.088961 7.378284 3.041348 5.078202 6.490144 6.490104 6.111972 0.000000 7.963325 7.675147 4.694746 3.412328 3.921411 5.674042 5.324297 2.164558 5.283830 3.447009 7.090469 1.095765 2.185124 9.400842 10.271012 6.179044 2.494649 5.997711 5.997434 4.651635 4.353976 0.000000 7.611151 8.068144 5.285748 3.907966 3.432691 5.696098 4.770427 3.454644 6.392344 2.170069 7.149130 2.183953 1.095356 9.104221 9.628413 5.249068 4.351742 7.075738 7.075561 6.143838 2.512845 2.496705 0.000000 2.120426 2.676980 5.142191 6.276992 6.128521 4.052516 4.802169 7.619830 5.434810 7.398118 2.701394 8.635357 8.543436 1.105310 2.200501 4.646117 8.000181 5.339794 5.032015 6.522929 7.608853 9.663381 9.519884 0.000000 2.120400 2.677942 5.143692 6.278631 6.129804 4.053396 4.802976 7.621734 5.436458 7.399432 2.701368 8.637246 8.545069 1.105308 2.200508 4.646391 8.002229 5.034600 5.340353 6.524743 7.609899 9.665411 9.521513 1.788674 0.000000 3.393779 4.869477 7.059981 8.004158 7.495854 5.754258 6.062609 9.414306 7.602055 8.562778 4.581610 10.243847 9.870741 2.165221 1.105357 5.489672 9.957990 7.395137 7.393698 8.693130 8.482366 11.324163 10.730494 2.549292 2.549303 0.000000 2.674765 4.659019 6.242083 6.989596 6.300291 4.868664 4.895329 8.395701 7.031974 7.247393 4.001929 9.086711 8.587124 2.178466 1.103345 4.196727 9.053260 6.838429 7.066312 8.071725 7.080577 10.175049 9.387521 3.114445 2.549054 1.790743 0.000000 2.674783 4.658462 6.240839 6.988115 6.299035 4.867925 4.894530 8.393963 7.030693 7.246043 4.001943 9.084907 8.585490 2.178469 1.103345 4.196419 9.051440 7.066327 6.836060 8.070250 7.079446 10.173111 9.385861 2.549050 3.114451 1.790742 1.790222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H13NO2</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="-2.653988"
                                 y3="-0.522243"
                                 z3="-0.001033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.245491"
                                 y3="1.780198"
                                 z3="-0.000681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.662134"
                                 y3="1.120901"
                                 z3="-0.000261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.864966"
                                 y3="0.40833"
                                 z3="0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.553384"
                                 y3="-1.004214"
                                 z3="-0.000313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.400788"
                                 y3="0.18546"
                                 z3="-0.001304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.124017"
                                 y3="-1.117491"
                                 z3="-0.001192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.20367"
                                 y3="0.872407"
                                 z3="0.001283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.540119"
                                 y3="2.586645"
                                 z3="0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.612928"
                                 y3="-1.954733"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.808404"
                                 y3="0.595595"
                                 z3="-0.00218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.227835"
                                 y3="-0.09161"
                                 z3="0.00166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.938372"
                                 y3="-1.492689"
                                 z3="0.001059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.116636"
                                 y3="-0.221106"
                                 z3="0.000242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.838698"
                                 y3="-1.564453"
                                 z3="0.001349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.477618"
                                 y3="-2.023223"
                                 z3="-0.001805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.448991"
                                 y3="1.93931"
                                 z3="0.001764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.008756"
                                 y3="2.935571"
                                 z3="-0.889619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.009515"
                                 y3="2.935132"
                                 z3="0.889466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.549569"
                                 y3="3.025613"
                                 z3="0.000609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.3930"
                                 y3="-3.027883"
                                 z3="-0.000376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.273014"
                                 y3="0.237483"
                                 z3="0.002446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.768208"
                                 y3="-2.207656"
                                 z3="0.001396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.347953"
                                 y3="0.385798"
                                 z3="0.894597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.349595"
                                 y3="0.38522"
                                 z3="-0.894076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.931945"
                                 y3="-1.401288"
                                 z3="0.002306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.576376"
                                 y3="-2.153726"
                                 z3="-0.893813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.574723"
                                 y3="-2.153144"
                                 z3="0.896408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2/h4-8H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,14,13,12,10,8,7,5,4,6,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s1s2s6;s8;s10s12;s1;s14;s7;s8;s9;s9;s9;s10;s12;s13;s14;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">1.3910898 0.3164377 0.2590703</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= 6786 NPrTT= 34807 LenC2= 6141 LenP2D= 20577.</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= 176 RedAO= T EigKep= 6.63D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28.</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">-669.135728800959</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.227777178845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092048377886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.315473941685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087696762840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.677950268488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.637523673198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.369352771738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.691402503250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.418932627466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049579855729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427046264274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008113636808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427479480622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000433216347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427496432509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016951887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427505086060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008653551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427549062228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043976168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427549066492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427549182958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427549257292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427549275768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427549276053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427549276094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.427549276120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-669.427549276</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">6.661448790063e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.428502938353e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.158829174648e+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=124200494.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      114290 IEndB=      114290 NGot=  2818572288 MDV=  2697144323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2697144323 LenY=  2697112906</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=  15576 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 2818571828 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=124094559.</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= 15576 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 6.20D+02 1.91D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.62D+02 2.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 9.17D-01 1.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 2.45D-04 1.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 3.68D-08 1.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 4.66D-12 3.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.03D-15 3.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 409 with 87 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 154.42 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">240.787 -15.096 152.104 0.054 0.008 70.367</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">439.435 -57.456 340.765 0.139 0.044 108.168</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">PT995S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-19T11:04:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.79926 -18.75500 -14.05619 -10.02861 -9.95453 -9.94797 -9.94351 -9.93325 -9.91032 -9.90974 -9.90763 -9.90651 -9.90297 -9.90174 -9.89482 -1.00054 -0.92439 -0.90818 -0.77100 -0.73731 -0.70608 -0.68225 -0.66753 -0.63002 -0.60089 -0.56383 -0.53539 -0.52629 -0.50264 -0.47187 -0.45375 -0.43567 -0.43439 -0.41587 -0.40235 -0.39750 -0.38995 -0.38308 -0.37110 -0.36715 -0.35223 -0.35078 -0.34796 -0.34749 -0.31976 -0.31878 -0.30290 -0.29759 -0.28933 -0.25269 -0.25018 -0.22564 -0.20582 -0.18669</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.08254 -0.02453 -0.01039 0.05246 0.05634 0.08067 0.08681 0.09101 0.10353 0.11001 0.11356 0.11879 0.12953 0.13599 0.14627 0.16139 0.16376 0.17240 0.17338 0.17531 0.17928 0.19035 0.19454 0.20412 0.21480 0.22062 0.22617 0.24187 0.25063 0.25967 0.26277 0.27163 0.27480 0.28289 0.28301 0.29384 0.29969 0.31270 0.31400 0.32718 0.33734 0.34918 0.35097 0.36379 0.36592 0.37006 0.38213 0.38860 0.38886 0.40421 0.41179 0.42404 0.42917 0.43701 0.44404 0.46731 0.47185 0.49116 0.49237 0.49662 0.52420 0.53276 0.54057 0.58732 0.60595 0.61411 0.63777 0.64149 0.67555 0.69808 0.70967 0.74740 0.75053 0.76418 0.82965 0.83202 0.83897 0.86615 0.88393 0.90887 0.92114 0.94010 0.95701 0.96838 0.97365 0.98820 1.01283 1.03434 1.05877 1.06039 1.07648 1.08033 1.09115 1.09905 1.12710 1.14274 1.18305 1.22539 1.25130 1.25591 1.28319 1.31585 1.35170 1.45729 1.51799 1.69602 1.75047 22.27225 22.43254 22.49446 22.52436 22.56713 22.57501 22.61576 22.62376 22.65777 22.67839 22.74236 22.78506 31.53378 41.51885 41.56100</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.274681 -0.273082 -0.227428 0.246607 0.308897 0.219632 -0.473583 -0.355013 -0.618245 -0.414234 0.166491 -0.225093 -0.247680 -0.216298 -0.674536 0.283744 0.230239 0.255662 0.255691 0.216616 0.241933 0.223326 0.224284 0.227393 0.227366 0.210981 0.230504 0.230510</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">-0.274681 -0.273082 -0.227428 0.246607 0.308897 0.219632 -0.189840 -0.124774 0.109724 -0.172301 0.166491 -0.001767 -0.023396 0.238461 -0.002541</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">-6.11118468e-02 -5.62811873e-02 4.94665080e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.40786554e+02 -1.50961097e+01 1.52104251e+02 5.38528321e-02 7.57869384e-03 7.03669369e+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">-7.3008 -1.7286 -0.0007 -0.0003 0.0001 6.1200 24.6071 41.5467 67.7977</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        y3="0.478036"
                        z3="0.000212"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.408396"
                        y3="-0.943199"
                        z3="0.000826"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.580503"
                        y3="0.187462"
                        z3="0.001817"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.016941"
                        y3="-1.0992"
                        z3="0.001705"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.001784"
                        y3="0.981967"
                        z3="-0.00077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.288126"
                        y3="2.615729"
                        z3="0.000445"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.495911"
                        y3="-1.861585"
                        z3="0.000448"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.999762"
                        y3="0.555289"
                        z3="0.002693"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.054339"
                        y3="0.049031"
                        z3="-0.001147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.806934"
                        y3="-1.360083"
                        z3="-0.000546"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.28252"
                        y3="-0.330122"
                        z3="0.000271"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.964057"
                        y3="-1.694476"
                        z3="-0.000836"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.591202"
                        y3="-2.022531"
                        z3="0.002318"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.215067"
                        y3="2.055734"
                        z3="-0.001251"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.270945"
                        y3="2.948073"
                        z3="0.890132"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.271691"
                        y3="2.947611"
                        z3="-0.888953"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.283987"
                        y3="3.084709"
                        z3="-0.000096"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.308196"
                        y3="-2.940836"
                        z3="0.000889"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.089201"
                        y3="0.409255"
                        z3="-0.001933"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.657794"
                        y3="-2.049896"
                        z3="-0.000883"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.531895"
                        y3="0.269588"
                        z3="-0.894084"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.533519"
                        y3="0.268961"
                        z3="0.894589"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.061698"
                        y3="-1.5641"
                        z3="-0.001793"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.684218"
                        y3="-2.275634"
                        z3="0.894326"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.682584"
                        y3="-2.275003"
                        z3="-0.895895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" 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/C12H13NO2/c1-3-15-12(14)11-8-9-6-4-5-7-10(9)13(11)2/h4-8H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,9,14,13,12,10,8,7,5,4,6,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OO1NC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s4;s3;s5;s1s2s6;s8;s10s12;s1;s14;s7;s8;s9;s9;s9;s10;s12;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
