<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273800</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.62472"
                        y3="1.91148"
                        z3="-1.10605"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.84642"
                        y3="2.06771"
                        z3="0.9841"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.34607"
                        y3="-1.88868"
                        z3="-1.17645"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.56793"
                        y3="-0.90173"
                        z3="0.95151"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29208"
                        y3="-1.0729"
                        z3="0.19191"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.83234"
                        y3="-0.16551"
                        z3="0.24491"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5918"
                        y3="-0.10731"
                        z3="0.10359"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.84702"
                        y3="-0.70151"
                        z3="-0.61743"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0443"
                        y3="-2.10095"
                        z3="-0.67645"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.16847"
                        y3="-2.24689"
                        z3="1.37393"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.08427"
                        y3="1.04107"
                        z3="0.92589"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.09203"
                        y3="-0.06411"
                        z3="-0.79757"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.28672"
                        y3="1.35707"
                        z3="0.11027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.30697"
                        y3="1.66384"
                        z3="0.74754"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.30144"
                        y3="1.11466"
                        z3="-0.10487"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.3498"
                        y3="-0.30833"
                        z3="1.8827"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.62056"
                        y3="-0.25571"
                        z3="0.49782"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.61621"
                        y3="-0.49383"
                        z3="-0.93936"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.53359"
                        y3="-2.95843"
                        z3="-0.97033"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.01538"
                        y3="-2.11159"
                        z3="2.05574"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.52101"
                        y3="-2.83166"
                        z3="0.51814"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.42178"
                        y3="-2.85534"
                        z3="1.90091"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.82797"
                        y3="-2.48539"
                        z3="-1.81764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.31392"
                        y3="1.47363"
                        z3="1.56883"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.84613"
                        y3="-0.48543"
                        z3="-1.45214"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.52223"
                        y3="2.59707"
                        z3="1.26421"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.24737"
                        y3="1.64474"
                        z3="-0.20931"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.43569"
                        y3="2.88589"
                        z3="-1.15073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C12H13NO2"/>
               <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/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13-14H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,11,12,7,9,4,6,5,8,13,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NCC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s5;s4;s6;s8;s1s2s7;s11;s12s14;s4;s7;s7;s9;s10;s10;s10;s3;s11;s12;s14;s15;s1;/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-7946.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=000273800.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273800</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 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 12 12 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 28 13 8 9 23 5 7 10 16 6 9 8 11 13 17 18 12 19 20 21 22 14 24 15 25 15 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3788 0.9936 1.2093 1.4046 1.4106 0.9997 1.4947 1.5487 1.5325 1.1255 1.4459 1.3871 1.4354 1.4082 1.4958 1.1117 1.1125 1.4102 1.075 1.0956 1.0948 1.0979 1.3837 1.0927 1.3832 1.0838 1.4203 1.0882 1.0893</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">13 8 8 9 5 5 5 7 7 10 4 4 6 5 5 8 4 4 4 13 13 17 3 3 6 3 3 5 4 4 4 20 20 21 6 6 14 8 8 15 1 1 2 11 11 15 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 9 23 23 7 10 16 10 16 16 6 9 9 8 11 11 13 17 18 17 18 18 6 12 12 5 19 19 20 21 22 21 22 22 14 24 24 15 25 25 2 7 7 15 26 26 14 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">112.7914 108.3771 126.0038 125.6189 110.1715 111.9661 108.3852 110.0047 108.099 108.0995 124.9826 127.5907 107.4266 107.0595 133.9935 118.9467 111.4009 110.4374 110.4603 108.5328 110.4123 105.413 107.6135 130.2445 122.142 109.522 121.2826 129.1948 111.472 112.3068 110.624 107.6664 107.1841 107.3478 118.7754 119.8421 121.3767 117.0567 121.0446 121.8987 119.3666 109.8593 130.7504 121.4704 119.9716 118.5578 121.6068 119.8772 118.5159</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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">28 28 9 9 23 23 8 8 23 23 7 7 10 10 16 16 5 5 5 10 10 10 16 16 16 5 5 5 7 7 7 16 16 16 4 4 9 9 4 4 6 6 5 5 11 11 5 5 8 8 4 4 17 17 18 18 3 3 6 6 6 6 24 24 8 8 25 25 11 11 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">13 13 8 8 8 8 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">2 7 6 12 6 12 5 19 5 19 6 9 6 9 6 9 13 17 18 13 17 18 13 17 18 20 21 22 20 21 22 20 21 22 8 11 8 11 3 19 3 19 3 12 3 12 14 24 14 24 1 2 1 2 1 2 15 25 15 25 15 26 15 26 14 27 14 27 12 27 12 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">1.8325 -179.7523 -0.1347 179.8864 -179.9755 0.0456 -0.1029 -179.8585 179.7387 -0.0169 91.0874 -89.0294 -146.1505 33.7326 -27.0028 152.8803 -77.7427 161.5694 45.3535 158.3513 37.6634 -78.5525 40.5236 -80.1643 163.6198 171.3751 -67.7034 52.2149 -65.7682 55.1532 175.0715 52.0591 172.9806 -67.1011 179.5301 -0.6822 -0.3728 179.4148 -179.6037 0.1268 0.296 -179.9735 0.3108 -179.7082 -179.5146 0.4664 179.755 -1.1096 -0.477 178.6584 146.165 -35.6582 -92.0362 86.1406 23.0414 -158.7819 179.8545 -0.1133 -0.1217 179.9105 0.1698 179.9933 -178.9518 0.8717 -0.2019 179.9288 179.7656 -0.1037 0.1835 -179.9455 -179.6425 0.2285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">160</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= 6361 LenP2D= 21725.</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= 5.86D-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 13 out of a maximum of 160</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">0.00050 0.00230 0.00348 0.00523 0.01407 0.01576 0.01762 0.01814 0.01942 0.01976 0.02003 0.02044 0.02080 0.02136 0.02158 0.02198 0.02978 0.03571 0.03832 0.04393 0.04593 0.05019 0.05325 0.05475 0.05548 0.06444 0.09451 0.13156 0.14715 0.15911 0.15995 0.15997 0.16000 0.16008 0.16014 0.16026 0.16084 0.16232 0.16969 0.19101 0.21963 0.22519 0.22536 0.22889 0.23795 0.24522 0.25025 0.25672 0.29056 0.29195 0.30755 0.31457 0.32454 0.32502 0.33184 0.33651 0.33935 0.34235 0.34450 0.34693 0.34904 0.35033 0.35610 0.36304 0.36718 0.39904 0.41357 0.41466 0.42633 0.43090 0.43384 0.46443 0.47155 0.47862 0.48099 0.48697 0.49568 0.91941</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.20768156D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199511 0.00000132 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000068 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">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 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">2.64722 1.88331 2.36732 2.64390 2.65162 1.92232 2.87064 2.95864 2.92550 2.09341 2.75439 2.63965 2.72319 2.68791 2.86206 2.09522 2.08210 2.66981 2.05680 2.08946 2.09103 2.08596 2.66018 2.06974 2.66293 2.07118 2.69742 2.07058 2.07095 1.90208 1.90671 2.18940 2.18694 1.95226 1.96210 1.88829 1.90752 1.86143 1.88832 2.21598 2.21072 1.85641 1.87634 2.33471 2.07209 1.96665 1.89381 1.93468 1.86241 1.91547 1.88768 1.86882 2.27407 2.14027 1.91648 2.10348 2.26314 1.93470 1.94515 1.93063 1.87750 1.89062 1.88309 2.07512 2.10487 2.10310 2.04794 2.12404 2.11121 2.12418 1.95770 2.20117 2.11748 2.08668 2.07901 2.11345 2.08546 2.08427 0.02163 -3.13691 -0.00449 3.12973 -3.12908 0.00513 0.00269 -3.12664 3.12732 -0.00201 1.58306 -1.54372 -2.54627 0.61014 -0.46214 2.69427 -1.25455 2.97027 0.89985 2.84426 0.78590 -1.28453 0.80674 -1.25162 2.96113 3.06352 -1.12901 0.96596 -1.04101 1.04964 -3.13857 0.97941 3.07006 -1.11815 -3.13217 0.01956 -0.00296 -3.13442 3.12949 -0.02582 0.00023 3.12810 0.00457 -3.13034 3.13782 0.00291 3.12485 -0.03178 -0.00572 3.12084 2.32145 -0.83800 -1.88499 1.23875 0.15641 -3.00303 -3.13242 0.00766 0.00080 3.14088 0.00504 -3.14063 -3.12154 0.01598 -0.00163 3.14064 3.14146 0.00055 -0.00130 3.13962 -3.13883 0.00208</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">-0.00010 -0.00001 0.00006 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">0.00009 0.00002 -0.00005 0.00001 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00005 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00008 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00005 -0.00004 0.00009 -0.00006 0.00006 -0.00006 -0.00001 0.00000 0.00002 -0.00003 0.00021 -0.00001 0.00007 -0.00008 -0.00010 -0.00011 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00011 -0.00003 0.00014 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00008 -0.00034 0.00001 -0.00006 -0.00016 -0.00024 -0.00011 0.00012 0.00006 0.00029 -0.00091 -0.00083 -0.00099 -0.00091 -0.00106 -0.00098 -0.00063 -0.00066 -0.00055 -0.00054 -0.00057 -0.00047 -0.00051 -0.00053 -0.00043 -0.00018 -0.00022 -0.00017 -0.00024 -0.00028 -0.00023 -0.00018 -0.00022 -0.00017 -0.00008 0.00027 -0.00015 0.00020 0.00010 -0.00017 0.00016 -0.00010 0.00009 0.00016 -0.00020 -0.00013 -0.00028 -0.00015 0.00010 0.00023 0.00137 0.00109 0.00143 0.00115 0.00120 0.00093 0.00014 0.00012 0.00005 0.00003 0.00001 0.00007 -0.00012 -0.00007 0.00006 -0.00003 0.00008 -0.00001 -0.00010 -0.00001 -0.00015 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">-0.00015 -0.00001 0.00008 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00003 0.00001 0.00006 -0.00003 0.00003 0.00000 -0.00008 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00004 -0.00001 -0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00006 0.00010 -0.00002 -0.00013 0.00003 -0.00008 0.00008 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00016 -0.00004 0.00008 0.00016 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00007 -0.00005 0.00000 -0.00005 0.00002 0.00002 0.00005 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00018 -0.00019 -0.00001 -0.00004 0.00005 0.00001 -0.00006 0.00005 0.00014 0.00014 0.00009 -0.00014 -0.00005 -0.00029 0.00007 0.00004 0.00021 0.00019 -0.00158 -0.00145 -0.00159 -0.00146 -0.00145 -0.00132 0.00021 0.00025 0.00036 0.00019 0.00022 0.00033 0.00023 0.00026 0.00038 -0.00009 -0.00004 0.00000 -0.00012 -0.00007 -0.00003 -0.00027 -0.00022 -0.00018 0.00036 0.00050 0.00025 0.00039 -0.00031 -0.00027 -0.00020 -0.00016 -0.00021 0.00000 -0.00033 -0.00012 -0.00003 -0.00001 0.00013 0.00015 -0.00181 -0.00181 -0.00198 -0.00198 -0.00185 -0.00184 0.00031 0.00029 0.00005 0.00003 -0.00008 0.00000 -0.00010 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00007 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">-0.00006 0.00001 0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00008 -0.00004 0.00004 0.00006 -0.00002 0.00005 0.00001 -0.00013 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00008 0.00000 0.00000 -0.00010 0.00000 -0.00004 0.00005 -0.00005 0.00001 0.00016 -0.00006 -0.00004 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00004 0.00016 -0.00017 0.00003 0.00000 0.00006 -0.00010 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00004 -0.00003 0.00006 -0.00003 -0.00001 -0.00005 0.00006 0.00002 0.00008 -0.00009 0.00001 0.00007 -0.00009 -0.00010 0.00014 -0.00005 0.00001 -0.00006 0.00006 0.00000 -0.00007 0.00007 0.00006 -0.00020 0.00011 -0.00020 -0.00022 -0.00052 -0.00005 0.00016 0.00028 0.00048 -0.00248 -0.00227 -0.00259 -0.00238 -0.00251 -0.00230 -0.00042 -0.00041 -0.00020 -0.00036 -0.00035 -0.00014 -0.00028 -0.00027 -0.00006 -0.00027 -0.00026 -0.00017 -0.00036 -0.00035 -0.00026 -0.00045 -0.00044 -0.00035 0.00028 0.00077 0.00010 0.00059 -0.00021 -0.00044 -0.00004 -0.00026 -0.00013 0.00015 -0.00053 -0.00026 -0.00031 -0.00015 0.00023 0.00038 -0.00044 -0.00072 -0.00056 -0.00083 -0.00064 -0.00092 0.00045 0.00041 0.00010 0.00006 -0.00007 0.00006 -0.00022 -0.00009 0.00007 -0.00002 0.00011 0.00002 -0.00009 0.00000 -0.00022 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">2.64716 1.88331 2.36735 2.64392 2.65162 1.92229 2.87061 2.95872 2.92546 2.09346 2.75445 2.63963 2.72323 2.68792 2.86193 2.09525 2.08208 2.66978 2.05677 2.08943 2.09102 2.08595 2.66020 2.06973 2.66296 2.07116 2.69734 2.07058 2.07095 1.90198 1.90671 2.18935 2.18699 1.95222 1.96211 1.88844 1.90746 1.86139 1.88829 2.21596 2.21075 1.85640 1.87634 2.33475 2.07206 1.96681 1.89364 1.93471 1.86241 1.91553 1.88758 1.86880 2.27408 2.14027 1.91651 2.10349 2.26310 1.93468 1.94521 1.93059 1.87749 1.89057 1.88315 2.07513 2.10495 2.10301 2.04795 2.12412 2.11112 2.12408 1.95785 2.20112 2.11749 2.08662 2.07907 2.11345 2.08539 2.08434 0.02169 -3.13711 -0.00438 3.12953 -3.12930 0.00460 0.00265 -3.12648 3.12760 -0.00153 1.58057 -1.54600 -2.54885 0.60776 -0.46465 2.69197 -1.25497 2.96987 0.89965 2.84391 0.78556 -1.28466 0.80646 -1.25189 2.96108 3.06325 -1.12927 0.96579 -1.04137 1.04929 -3.13883 0.97896 3.06962 -1.11851 -3.13189 0.02033 -0.00286 -3.13382 3.12928 -0.02626 0.00020 3.12784 0.00444 -3.13019 3.13728 0.00265 3.12454 -0.03193 -0.00549 3.12122 2.32100 -0.83871 -1.88555 1.23792 0.15577 -3.00394 -3.13197 0.00808 0.00090 3.14094 0.00497 -3.14056 -3.12176 0.01589 -0.00156 3.14063 3.14157 0.00057 -0.00139 3.13962 -3.13905 0.00195</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">0.000101 0.000014 0.006473 0.001995</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">-1.072255e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 12 12 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 28 13 8 9 23 5 7 10 16 6 9 8 11 13 17 18 12 19 20 21 22 14 24 15 25 15 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4009 0.9966 1.2527 1.3991 1.4032 1.0172 1.5191 1.5656 1.5481 1.1078 1.4576 1.3968 1.441 1.4224 1.5145 1.1087 1.1018 1.4128 1.0884 1.1057 1.1065 1.1038 1.4077 1.0953 1.4092 1.096 1.4274 1.0957 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">13 8 8 9 5 5 5 7 7 10 4 4 6 5 5 8 4 4 4 13 13 17 3 3 6 3 3 5 4 4 4 20 20 21 6 6 14 8 8 15 1 1 2 11 11 15 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">28 9 23 23 7 10 16 10 16 16 6 9 9 8 11 11 13 17 18 17 18 18 6 12 12 5 19 19 20 21 22 21 22 22 14 24 24 15 25 25 2 7 7 15 26 26 14 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">108.9813 109.2464 125.4433 125.3025 111.8564 112.4201 108.1909 109.2928 106.6519 108.1926 126.9662 126.6651 106.3645 107.5066 133.7688 118.7222 112.6808 108.5072 110.849 106.708 109.7485 108.1559 107.0753 130.2948 122.6285 109.8064 120.5206 129.6685 110.8503 111.4491 110.6168 107.573 108.3244 107.8932 118.8954 120.6001 120.4988 117.338 121.6987 120.9632 121.7064 112.1681 126.1175 121.3229 119.5581 119.1186 121.092 119.4882 119.4198</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">28 28 9 9 23 23 8 8 23 23 7 7 10 10 16 16 5 5 5 10 10 10 16 16 16 5 5 5 7 7 7 16 16 16 4 4 9 9 4 4 6 6 5 5 11 11 5 5 8 8 4 4 17 17 18 18 3 3 6 6 6 6 24 24 8 8 25 25 11 11 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">13 13 8 8 8 8 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">2 7 6 12 6 12 5 19 5 19 6 9 6 9 6 9 13 17 18 13 17 18 13 17 18 20 21 22 20 21 22 20 21 22 8 11 8 11 3 19 3 19 3 12 3 12 14 24 14 24 1 2 1 2 1 2 15 25 15 25 15 26 15 26 14 27 14 27 12 27 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">1.2394 -179.7316 -0.257 179.3202 -179.2833 0.2938 0.1543 -179.1433 179.1823 -0.1153 90.7025 -88.4489 -145.8904 34.9582 -26.4784 154.3702 -71.8804 170.1842 51.5574 162.9643 45.0289 -73.5979 46.2226 -71.7128 169.6604 175.5268 -64.6876 55.3456 -59.6456 60.14 -179.8268 56.1158 175.9014 -64.0654 -179.4601 1.1207 -0.1695 -179.5888 179.3066 -1.4795 0.0133 179.2272 0.2618 -179.3553 179.7836 0.1665 179.0406 -1.8207 -0.3278 178.8109 133.0091 -48.0136 -108.0021 70.9752 8.9619 -172.0608 -179.4744 0.439 0.0456 179.9591 0.2886 -179.9447 -178.851 0.9157 -0.0934 179.9455 179.9925 0.0313 -0.0743 179.8869 -179.842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.624722"
                                 y3="1.911483"
                                 z3="-1.106046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.846416"
                                 y3="2.067712"
                                 z3="0.984103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.346067"
                                 y3="-1.888678"
                                 z3="-1.176451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.567926"
                                 y3="-0.901726"
                                 z3="0.951513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.292082"
                                 y3="-1.072896"
                                 z3="0.191912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.832344"
                                 y3="-0.165505"
                                 z3="0.244911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.591803"
                                 y3="-0.10731"
                                 z3="0.103592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.847021"
                                 y3="-0.701508"
                                 z3="-0.617427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.044299"
                                 y3="-2.100954"
                                 z3="-0.676452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.168467"
                                 y3="-2.246885"
                                 z3="1.373929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.084267"
                                 y3="1.041075"
                                 z3="0.925893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.092031"
                                 y3="-0.064105"
                                 z3="-0.797572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.28672"
                                 y3="1.357066"
                                 z3="0.110271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.306968"
                                 y3="1.663835"
                                 z3="0.747542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.301442"
                                 y3="1.11466"
                                 z3="-0.10487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.349798"
                                 y3="-0.308326"
                                 z3="1.882703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.620557"
                                 y3="-0.255708"
                                 z3="0.497823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.616209"
                                 y3="-0.493826"
                                 z3="-0.939359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.533591"
                                 y3="-2.958429"
                                 z3="-0.970328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.015382"
                                 y3="-2.111587"
                                 z3="2.055739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.521014"
                                 y3="-2.831659"
                                 z3="0.518143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.421782"
                                 y3="-2.855343"
                                 z3="1.900908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.827972"
                                 y3="-2.48539"
                                 z3="-1.817635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.313918"
                                 y3="1.473629"
                                 z3="1.568825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.846126"
                                 y3="-0.485433"
                                 z3="-1.452136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.522233"
                                 y3="2.597073"
                                 z3="1.264211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.247372"
                                 y3="1.64474"
                                 z3="-0.209313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.435691"
                                 y3="2.885892"
                                 z3="-1.150726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13-14H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,11,12,7,9,4,6,5,8,13,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NCC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s5;s4;s6;s8;s1s2s7;s11;s12s14;s4;s7;s7;s9;s10;s10;s10;s3;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                        <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"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3750 -2.3022 -2.0754</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1222</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.0640 -77.9821 -88.1796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3464 -5.0651 2.3985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3445 4.4265 -5.7711 -0.3464 -5.0651 2.3985</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.3359 14.1016 -28.0992 2.2164 2.1998 -19.5075 9.6603 -9.0113 -37.8751 21.9893</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2292.4701 -1144.0200 -485.6282 -10.5002 43.2868 -88.3183 -26.2014 111.2773 -16.0914 -550.4251 -485.4537 -259.7488 9.8741 71.6821 -23.1132</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="-2.481295"
                                 y3="1.845987"
                                 z3="-1.248367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.024538"
                                 y3="2.104368"
                                 z3="1.010162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.331929"
                                 y3="-1.845903"
                                 z3="-1.201764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.599987"
                                 y3="-0.917815"
                                 z3="0.969005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.293415"
                                 y3="-1.056582"
                                 z3="0.206637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.847016"
                                 y3="-0.149909"
                                 z3="0.249626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.670043"
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                                 z3="0.151184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-0.673981"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-2.073354"
                                 z3="-0.689097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.190267"
                                 y3="-2.287722"
                                 z3="1.383217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="1.04984"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.045581"
                                 z3="-0.833136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.351085"
                                 y3="1.35821"
                                 z3="0.058347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.36986"
                                 y3="1.678381"
                                 z3="0.777046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.348891"
                                 y3="1.138737"
                                 z3="-0.110528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 y3="-0.333557"
                                 z3="1.889349">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 x3="-3.645297"
                                 y3="-0.202928"
                                 z3="0.671971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-2.784124"
                                 y3="-0.539982"
                                 z3="-0.860792">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="-0.524018"
                                 y3="-2.949133"
                                 z3="-0.99415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.095903"
                                 y3="-2.154697"
                                 z3="2.003447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.475995"
                                 y3="-2.889099"
                                 z3="0.499415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.453525"
                                 y3="-2.868549"
                                 z3="1.96487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="1.815611"
                                 y3="-2.447588"
                                 z3="-1.864196">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="0.375295"
                                 y3="1.48579"
                                 z3="1.63194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="3.855192"
                                 y3="-0.458017"
                                 z3="-1.51419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="2.594927"
                                 y3="2.602592"
                                 z3="1.320869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="4.30801"
                                 y3="1.654797"
                                 z3="-0.232068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.25719"
                                 y3="2.817038"
                                 z3="-1.255727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13-14H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,11,12,7,9,4,6,5,8,13,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NCC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s5;s4;s6;s8;s1s2s7;s11;s12s14;s4;s7;s7;s9;s10;s10;s10;s3;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.318693 0.000000 5.307815 5.635879 0.000000 3.651307 3.052135 3.764269 0.000000 3.915196 3.692431 2.290931 1.519076 0.000000 4.159956 3.729075 2.284310 2.663646 1.457562 0.000000 2.420185 2.469791 4.563650 1.565645 2.555319 3.518567 0.000000 5.048781 5.046573 1.399090 3.816174 2.337687 1.441048 4.623592 0.000000 4.696785 4.962538 1.403179 2.606320 1.396843 2.285372 3.449516 2.284866 0.000000 4.908918 4.411019 4.391264 1.548110 2.549136 3.883343 2.539588 4.799602 3.056149 0.000000 4.302995 3.320683 3.620689 3.360237 2.648763 1.422382 4.051928 2.463703 3.693518 4.722346 0.000000 5.909601 5.856722 2.551494 5.110478 3.692147 2.503621 5.855815 1.412801 3.670608 6.160136 2.886938 0.000000 1.400850 1.252732 5.041708 2.563930 3.176038 3.541026 1.514537 4.720055 4.251935 3.882520 3.603698 5.700989 0.000000 5.259667 4.421147 4.172957 4.747291 3.859848 2.437185 5.387440 2.795303 4.650456 6.073893 1.407705 2.469965 4.786060 0.000000 5.982136 5.573341 3.763908 5.466827 4.264553 2.837199 6.154598 2.410459 4.643625 6.682377 2.471504 1.409162 5.706700 1.427412 0.000000 3.969682 2.665098 4.395685 1.107787 2.141373 2.790164 2.161584 4.136364 3.431336 2.166728 3.026450 5.271597 2.667115 4.418102 5.361686 0.000000 3.039844 2.839868 5.566241 2.186913 3.490039 4.512434 1.108743 5.670841 4.355980 2.639952 4.939483 6.914900 2.118648 6.303371 7.164568 2.554789 0.000000 2.436138 3.327165 4.331696 2.212035 2.758607 3.817114 1.101799 4.642540 3.223150 2.905656 4.595837 5.906895 2.153015 5.845272 6.402724 3.084377 1.790136 0.000000 5.185435 5.639743 2.169046 3.022903 2.253179 3.355945 3.731533 3.308019 1.088412 2.977536 4.746883 4.648053 4.795741 5.738079 5.700078 3.991043 4.478838 3.306036 0.000000 5.192062 4.502674 5.474891 2.199480 3.505470 4.758326 2.784687 5.801797 4.138377 1.105693 5.400074 7.135006 4.083955 6.787570 7.539958 2.489071 2.425710 3.302784 4.028810 0.000000 5.047357 5.039781 4.299135 2.207684 2.864872 4.313694 2.798195 4.993282 2.904654 1.106527 5.356129 6.401178 4.271976 6.664928 7.108079 3.100649 2.934716 2.731933 2.458568 1.784866 0.000000 5.797245 5.095824 4.339600 2.195122 2.778571 3.952916 3.510974 4.746474 3.150173 1.103843 4.796151 6.045708 4.722916 6.058363 6.590054 2.536620 3.685239 3.895778 3.102623 1.791223 1.787016 0.000000 6.105524 6.612789 1.017246 4.693991 3.266686 3.268906 5.440872 2.154734 2.157185 5.159293 4.549334 2.913326 5.961680 4.930210 4.276450 5.377520 6.425898 5.079699 2.546054 6.258388 4.919296 5.052346 0.000000 4.072593 2.555081 4.477188 3.180965 2.990372 2.192904 3.747466 3.465534 4.261848 4.569832 1.095262 3.982023 3.150495 2.178584 3.463945 2.557075 4.465251 4.505485 5.231984 5.043846 5.343419 4.734521 5.456093 0.000000 6.747603 6.892705 2.896669 6.011376 4.531055 3.500728 6.742906 2.196489 4.219267 6.949126 3.982956 1.096024 6.655030 3.467011 2.185459 6.264839 7.816758 6.671893 5.064936 7.973093 7.074510 6.789476 2.870677 5.078012 0.000000 5.739464 4.656632 5.267632 5.487657 4.793077 3.432057 6.041321 3.890800 5.692356 6.842305 2.168865 3.451037 5.254092 1.095703 2.181795 4.992755 6.872584 6.600728 6.775602 7.448708 7.519821 6.836525 6.021320 2.504152 4.358113 0.000000 6.867611 6.468880 4.695985 6.554795 5.358839 3.932871 7.210273 3.409700 5.681123 7.770470 3.453958 2.169581 6.672020 2.185244 1.095901 6.408561 8.217270 7.450551 6.717547 8.621351 8.197852 7.647383 5.070056 4.355380 2.512542 2.498916 0.000000 0.996603 2.386687 5.884531 4.396644 4.582560 4.550270 3.282192 5.426277 5.435106 5.746919 4.412691 6.090473 1.965651 5.180569 5.962912 4.532922 3.842272 3.420997 6.026694 6.003650 5.973977 6.583618 6.683878 4.128052 6.939308 5.497988 6.745408 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8351682 0.4763904 0.3679500</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= 174 174 175 175 175 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="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="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= 6354 LenP2D= 21619.</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= 6.43D-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= 174 174 174 175 175 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">-669.107227109159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.120072003644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012844894484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.329405756233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209333752589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.219827512428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.109578243804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.412561422474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192733910046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.424216985393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011655562919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425129915762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000912930369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425264382563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134466801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425270492823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006110260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425234681572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035811251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425234473880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000207692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425235067166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000593286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425235166446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425235200438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425235204792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425235204808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425235204843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.425235204845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-669.425235205</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">6.667681749262e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.498661301377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.193911024696e+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">-1.47543230e-01 -9.05747178e-01 -8.16541102e-01</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">-0.009085912 0.002408986 -0.028995827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024244077 0.028320960 0.057153959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011860094 0.013707719 0.014510831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005553367 0.001841154 0.011721895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005070422 0.002820727 0.003294500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002980177 -0.009817390 -0.008784176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005126558 -0.011939406 0.000048357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000182463 -0.005208971 -0.004311701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010006804 0.003318336 -0.002822257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001229104 -0.003300076 0.005941403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014028510 -0.000604877 0.008317047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006786336 -0.015373137 -0.006904061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022324917 -0.016363851 -0.042616483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011697851 0.008694021 0.000614899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007097161 0.015220613 0.006633408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002801081 -0.004638634 -0.009006020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763790 0.002610181 0.002252251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001472409 0.004501125 0.005363545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003829543 -0.008364320 -0.002928440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006048582 0.001732315 0.002929272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002476699 -0.003151325 -0.006618907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003331536 -0.002227751 0.001875412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007948882 -0.009383930 -0.010202865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000340922 0.001508869 0.001003253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006526413 -0.002363618 -0.004764215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000678647 0.004331705 0.002628361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004281551 0.001811124 -0.000964796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001069391 -0.000090548 0.004631357</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057153959</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011660174</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">-669.434483995534</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434506272287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022276753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434505425439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000846848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434506435038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001009599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434506445447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434506451908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434506452263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434506452332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434506452356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-669.434506452</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">6.661429021079e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.476749231121e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.183304310867e+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">-18.808253 -18.763114 -14.040243 -10.035000 -9.932667 -9.928571 -9.917519 -9.913548 -9.900502 -9.897394 -9.896859 -9.895119 -9.890867 -9.889127 -9.888635 -1.013294 -0.932364 -0.893345 -0.756817 -0.746462 -0.698422 -0.660949 -0.658603 -0.639298 -0.577699 -0.559455 -0.546194 -0.525984 -0.487962 -0.481123 -0.447874 -0.432114 -0.419351 -0.415915 -0.410626 -0.387622 -0.381120 -0.374201 -0.370223 -0.363378 -0.356800 -0.340773 -0.336218 -0.317717 -0.310453 -0.307308 -0.293713 -0.288442 -0.284432 -0.270962 -0.237689 -0.230724 -0.195377 -0.174632 -0.050085 -0.039034 -0.004668 0.023621 0.044191 0.051586 0.079574 0.105848 0.111500 0.114070 0.124366 0.131423 0.133504 0.139233 0.147490 0.155816 0.161689 0.162192 0.175441 0.182054 0.188618 0.198139 0.205771 0.212154 0.216176 0.229321 0.234330 0.247899 0.251009 0.270276 0.276110 0.280649 0.300639 0.304914 0.316127 0.317568 0.326238 0.341112 0.348949 0.354800 0.362517 0.363664 0.372527 0.382907 0.391985 0.396517 0.400876 0.408424 0.417529 0.427487 0.441043 0.444777 0.458385 0.474897 0.476380 0.478987 0.497471 0.520094 0.529284 0.531494 0.560033 0.568794 0.584654 0.592607 0.600349 0.613624 0.623975 0.627482 0.645778 0.697131 0.706641 0.718887 0.748215 0.760416 0.789385 0.819752 0.826845 0.831191 0.840157 0.865901 0.902932 0.917972 0.936912 0.947019 0.956314 0.973337 0.990344 1.007411 1.021364 1.070729 1.077644 1.109546 1.113700 1.136936 1.148756 1.171186 1.201512 1.228460 1.241119 1.266014 1.302211 1.336958 1.396419 1.463610 1.488025 1.621244 1.710410 22.309624 22.402468 22.517862 22.579836 22.590690 22.601349 22.628952 22.661025 22.680885 22.695155 22.761129 22.807484 31.503319 41.461640 41.543841</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">29.116006 29.117009 22.045315 15.957822 15.954111 15.955492 15.958881 15.955551 15.955363 15.953075 15.953952 15.956703 15.954595 15.956233 15.956799 2.511891 2.855847 1.823198 1.551103 1.439720 1.596725 1.674931 1.543244 1.634373 1.501434 1.508861 1.716318 1.552693 1.402176 1.343528 1.486380 1.467948 1.226543 1.435506 1.981870 1.374062 1.377031 1.283985 1.316712 1.231945 1.366614 1.275162 2.017380 1.511614 1.441389 1.367877 1.290704 1.125922 1.498305 2.341184 1.181861 2.420387 1.267114 1.381007 2.250778 1.449852 1.571732 1.554572 1.559377 1.245957 1.152815 1.335043 1.290911 1.231765 1.620812 1.370310 1.474739 1.157700 1.196783 1.332347 1.420483 1.200454 1.416889 1.488802 1.256640 1.561053 1.339023 1.385539 1.292962 1.565355 1.306097 1.388109 1.394159 1.378124 1.265584 1.550043 1.491144 1.599148 1.707148 1.557179 1.861284 1.575725 1.684876 1.717681 2.051283 1.957676 1.937231 1.478144 1.754240 2.024132 1.621603 1.833130 2.228219 2.196795 1.846622 1.991341 2.012192 2.371105 2.299312 2.370693 2.476035 2.150556 1.866000 1.903950 1.910287 1.932476 2.030196 2.289784 2.206788 2.117367 2.106052 3.041739 2.676711 2.488663 2.820405 2.887912 2.603083 2.175274 2.641522 2.821261 2.775148 2.819725 2.828434 2.765327 2.810657 2.885748 2.759970 2.772277 2.909113 2.950636 2.811013 2.852347 2.836111 2.706902 2.900042 2.745692 2.746252 2.677646 2.677722 2.732551 2.955681 2.690921 2.664928 2.707857 2.821438 2.916225 2.899418 3.408567 3.324205 4.853822 5.195040 57.410823 57.403554 57.408251 57.409761 57.402981 57.402264 57.394734 57.401643 57.385229 57.398362 57.393016 57.382097 80.072263 105.853820 105.842292</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.661429021079D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2393.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-12T23:09:05.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.416098 -0.222204 -0.419443 -0.205023 0.405567 0.090044 -0.498963 0.222425 -0.435603 -0.759462 -0.392809 -0.362690 0.186790 -0.289924 -0.212648 0.247216 0.245856 0.256667 0.271070 0.222519 0.206483 0.235743 0.297289 0.273405 0.231727 0.225435 0.222747 0.373885</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">-9.92857 -9.91752 -9.91355 -9.90050 -9.89739 -9.89686 -9.89512 -9.89087 -9.88913 -9.88863 -1.01329 -0.93236 -0.89334 -0.75682 -0.74646 -0.69842 -0.66095 -0.65860 -0.63930 -0.57770 -0.55946 -0.54619 -0.52598 -0.48796 -0.48112 -0.44787 -0.43211 -0.41935 -0.41592 -0.41063 -0.38762 -0.38112 -0.37420 -0.37022 -0.36338 -0.35680 -0.34077 -0.33622 -0.31772 -0.31045 -0.30731 -0.29371 -0.28844 -0.28443 -0.27096 -0.23769 -0.23072 -0.19538 -0.17463</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.05009 -0.03903 -0.00467 0.02362 0.04419 0.05159 0.07957 0.10585 0.11150 0.11407 0.12437 0.13142 0.13350 0.13923 0.14749 0.15582 0.16169 0.16219 0.17544 0.18205 0.18862 0.19814 0.20577 0.21215 0.21618 0.22932 0.23433 0.24790 0.25101 0.27028 0.27611 0.28065 0.30064 0.30491 0.31613 0.31757 0.32624 0.34111 0.34895 0.35480 0.36252 0.36366 0.37253 0.38291 0.39199 0.39652 0.40088 0.40842 0.41753 0.42749 0.44104 0.44478 0.45839 0.47490 0.47638 0.47899 0.49747 0.52009 0.52928 0.53149 0.56003 0.56879 0.58465 0.59261 0.60035 0.61362 0.62397 0.62748 0.64578 0.69713 0.70664 0.71889 0.74822 0.76042 0.78939 0.81975 0.82685 0.83119 0.84016 0.86590 0.90293 0.91797 0.93691 0.94702 0.95631 0.97334 0.99034 1.00741 1.02136 1.07073 1.07764 1.10955 1.11370 1.13694 1.14876 1.17119 1.20151 1.22846 1.24112 1.26601 1.30221 1.33696 1.39642 1.46361 1.48802 1.62124 1.71041 22.30962 22.40247 22.51786 22.57984 22.59069 22.60135 22.62895 22.66102 22.68088 22.69516 22.76113 22.80748 31.50332 41.46164 41.54384</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <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="cc:occupation"
                               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="cc:eigenvalues" size="176">-18.80825 -18.76311 -14.04024 -10.03500 -9.93267 -9.92857 -9.91752 -9.91355 -9.90050 -9.89739 -9.89686 -9.89512 -9.89087 -9.88913 -9.88863 -1.01329 -0.93236 -0.89334 -0.75682 -0.74646 -0.69842 -0.66095 -0.65860 -0.63930 -0.57770 -0.55946 -0.54619 -0.52598 -0.48796 -0.48112 -0.44787 -0.43211 -0.41935 -0.41592 -0.41063 -0.38762 -0.38112 -0.37420 -0.37022 -0.36338 -0.35680 -0.34077 -0.33622 -0.31772 -0.31045 -0.30731 -0.29371 -0.28844 -0.28443 -0.27096 -0.23769 -0.23072 -0.19538 -0.17463 -0.05009 -0.03903 -0.00467 0.02362 0.04419 0.05159 0.07957 0.10585 0.11150 0.11407 0.12437 0.13142 0.13350 0.13923 0.14749 0.15582 0.16169 0.16219 0.17544 0.18205 0.18862 0.19814 0.20577 0.21215 0.21618 0.22932 0.23433 0.24790 0.25101 0.27028 0.27611 0.28065 0.30064 0.30491 0.31613 0.31757 0.32624 0.34111 0.34895 0.35480 0.36252 0.36366 0.37253 0.38291 0.39199 0.39652 0.40088 0.40842 0.41753 0.42749 0.44104 0.44478 0.45839 0.47490 0.47638 0.47899 0.49747 0.52009 0.52928 0.53149 0.56003 0.56879 0.58465 0.59261 0.60035 0.61362 0.62397 0.62748 0.64578 0.69713 0.70664 0.71889 0.74822 0.76042 0.78939 0.81975 0.82685 0.83119 0.84016 0.86590 0.90293 0.91797 0.93691 0.94702 0.95631 0.97334 0.99034 1.00741 1.02136 1.07073 1.07764 1.10955 1.11370 1.13694 1.14876 1.17119 1.20151 1.22846 1.24112 1.26601 1.30221 1.33696 1.39642 1.46361 1.48802 1.62124 1.71041 22.30962 22.40247 22.51786 22.57984 22.59069 22.60135 22.62895 22.66102 22.68088 22.69516 22.76113 22.80748 31.50332 41.46164 41.54384</array>
                        <matrix cols="176"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="176">0.58054 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09680 0.08711 -0.00006 0.00239 0.00633 0.00775 0.00062 -0.01238 0.00504 0.00889 -0.00412 -0.00937 -0.00147 0.00104 -0.00043 0.00240 0.00073 -0.00374 -0.01265 -0.03147 0.01035 -0.01289 0.01024 0.00593 0.01714 -0.00465 0.00081 0.03189 -0.01700 -0.01321 -0.01173 0.00116 0.00094 -0.00261 -0.00123 0.00229 0.00556 0.00026 -0.00196 -0.00133 0.00128 0.00216 -0.01532 0.04909 0.00952 0.00055 -0.00242 -0.00161 0.00302 0.01403 -0.00153 0.01587 0.00247 -0.00630 0.00993 -0.00569 0.00307 0.01697 -0.01206 -0.00873 -0.00495 0.00893 0.00248 0.00240 0.02013 0.00487 0.01215 -0.00385 0.00760 -0.00272 -0.01230 -0.01007 0.00898 0.00791 -0.00194 0.00723 -0.00215 -0.00292 -0.00056 0.00025 -0.00242 -0.00438 0.00617 -0.00734 0.00201 -0.00028 -0.00260 -0.00297 -0.00143 -0.00852 0.00188 0.00248 -0.00130 0.00118 0.00411 0.00220 0.00079 -0.00385 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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <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">1.13239 0.85933 0.95763 0.88659 1.25208 1.06879 1.11792 0.50343 0.28391 0.34838 1.13253 0.85916 0.97544 0.85550 1.02579 1.20576 1.14572 0.36752 0.35290 0.33033 1.15912 0.83116 0.82495 0.72870 1.00561 1.03004 1.08690 0.18314 0.23456 0.33345 1.17430 0.81410 0.71968 0.62338 0.84845 0.87756 0.89728 0.04149 0.07757 0.14120 1.17430 0.81396 0.74275 0.40242 0.88613 0.87131 0.85541 -0.15064 -0.04650 0.05486 1.17431 0.81382 0.74808 0.49577 0.87830 0.89436 0.85112 -0.05764 0.02768 0.08418 1.17427 0.81414 0.73024 0.64779 0.89679 0.84195 0.94195 0.15142 0.07818 0.18989 1.17433 0.81395 0.75941 0.31173 0.93311 0.81253 0.84692 -0.05770 0.05388 0.11337 1.17434 0.81415 0.74867 0.53469 0.80612 0.93386 0.85992 0.15096 0.20829 0.19471 1.17425 0.81430 0.72416 0.71498 0.91490 0.87444 0.91457 0.23180 0.15689 0.21305 1.17437 0.81400 0.75092 0.56423 0.91236 0.86905 0.83459 0.12937 0.12772 0.22555 1.17433 0.81416 0.74543 0.53009 0.89240 0.88336 0.85635 0.11888 0.12608 0.21561 1.17472 0.81391 0.81378 0.24414 0.71326 0.91437 0.78132 0.16577 0.12297 0.06008 1.17439 0.81415 0.75116 0.52870 0.88695 0.88714 0.83487 0.01930 0.20000 0.17613 1.17441 0.81418 0.75371 0.52589 0.90661 0.86803 0.82640 0.13912 0.07754 0.13092 0.51340 0.23919 0.50629 0.26097 0.50902 0.24669 0.51545 0.22148 0.51129 0.27270 0.51223 0.28457 0.50990 0.25556 0.49436 0.20332 0.51269 0.22558 0.51516 0.25958 0.51635 0.26247 0.51633 0.26382 0.47335 0.15064</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">-0.410442 -0.250654 -0.417629 -0.214998 0.395994 0.090025 -0.466619 0.238480 -0.425695 -0.733344 -0.402151 -0.356671 0.195687 -0.272797 -0.216812 0.247419 0.232741 0.244286 0.263072 0.216019 0.203207 0.234536 0.302323 0.261727 0.225263 0.221173 0.219850 0.376010</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.34711478e-02 -9.95018027e-01 -8.59291475e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1105 -2.5291 -2.1841</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3435</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.5027 -78.7819 -88.2562</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8915 -4.7900 2.0116</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3442 4.0651 -5.4093 0.8915 -4.7900 2.0116</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.1465 8.7068 -26.6271 6.8059 -0.7118 -21.4195 11.6988 -10.1866 -38.7343 24.5226</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2342.9729 -1160.8225 -514.0133 -11.6088 49.9254 -84.1260 -25.9327 114.2025 -11.5420 -576.0038 -501.4305 -261.3970 5.7018 78.2338 -25.3518</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">-669.4345065</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.686E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.104E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.9994078,3.0222681,-4.0216758,0.6628348,-3.5612436,1.4955956</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C12H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0434711 -0.995018 -0.8592915</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="-2.4812948"
                        y3="1.84598673"
                        z3="-1.24836681">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011757 -0.000011171 0.000105179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014384 0.000024804 0.000060532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002415 -0.000023182 -0.000005765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000702 -0.000015126 0.000022136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023887 -0.000068574 -0.000022955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012735 0.000045245 -0.000006479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000048872 0.000067504 0.000013224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000028140 0.000007948 -0.000027953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002688 0.000017065 0.000016756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002113 0.000014371 -0.000022251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000019561 -0.000020022 0.000006934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013256 -0.000035626 -0.000011453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028267 -0.000035671 -0.000183228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000041841 0.000004985 -0.000022999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000020640 0.000034582 0.000036598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007787 -0.000004624 0.000014104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013833 -0.000014359 -0.000003605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000020964 0.000000366 0.000009709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004511 0.000000813 0.000006959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010250 -0.000006806 0.000001413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000609 -0.000003511 0.000007501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001731 0.000001139 0.000001453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002810 0.000014264 -0.000001242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007104 0.000002010 0.000002984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001182 0.000018091 0.000002106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005203 -0.000002627 0.000005469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002621 -0.000006286 -0.000008753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005383 -0.000005602 0.000003625</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.02453764"
                        y3="2.10436789"
                        z3="1.01016174"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.33192928"
                        y3="-1.84590293"
                        z3="-1.20176444"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.59998704"
                        y3="-0.91781499"
                        z3="0.9690055"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29341527"
                        y3="-1.05658233"
                        z3="0.20663658"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.84701567"
                        y3="-0.14990928"
                        z3="0.24962609"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.67004252"
                        y3="-0.11944622"
                        z3="0.1511838"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.85127939"
                        y3="-0.67398122"
                        z3="-0.64111568"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04571395"
                        y3="-2.07335401"
                        z3="-0.68909658"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.190267"
                        y3="-2.28772168"
                        z3="1.38321693"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.12388425"
                        y3="1.04983975"
                        z3="0.96174724"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.10197875"
                        y3="-0.04558096"
                        z3="-0.83313553"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.35108546"
                        y3="1.35821027"
                        z3="0.05834685"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.36986017"
                        y3="1.67838082"
                        z3="0.77704643"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.34889108"
                        y3="1.13873698"
                        z3="-0.11052808"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.40300538"
                        y3="-0.33355652"
                        z3="1.88934919"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.64529723"
                        y3="-0.202928"
                        z3="0.67197081"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.78412426"
                        y3="-0.53998194"
                        z3="-0.86079232"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.52401777"
                        y3="-2.94913343"
                        z3="-0.99414956"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.09590277"
                        y3="-2.15469715"
                        z3="2.00344748"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.47599495"
                        y3="-2.88909928"
                        z3="0.49941518"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.45352455"
                        y3="-2.86854883"
                        z3="1.96486962"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.8156109"
                        y3="-2.44758796"
                        z3="-1.86419638"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.37529462"
                        y3="1.48579048"
                        z3="1.63194031"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.85519151"
                        y3="-0.45801682"
                        z3="-1.51418997"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.59492701"
                        y3="2.60259182"
                        z3="1.32086897"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.30800984"
                        y3="1.65479746"
                        z3="-0.23206753"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.25718976"
                        y3="2.81703834"
                        z3="-1.25572684"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" 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/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13-14H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,11,12,7,9,4,6,5,8,13,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NCC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s5;s4;s6;s8;s1s2s7;s11;s12s14;s4;s7;s7;s9;s10;s10;s10;s3;s11;s12;s14;s15;s1;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273800</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="-2.4813"
                        y3="1.84599"
                        z3="-1.24837"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.02454"
                        y3="2.10437"
                        z3="1.01016"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.33193"
                        y3="-1.8459"
                        z3="-1.20176"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.59999"
                        y3="-0.91782"
                        z3="0.96901"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29342"
                        y3="-1.05658"
                        z3="0.20664"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.84702"
                        y3="-0.14991"
                        z3="0.24963"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.67004"
                        y3="-0.11945"
                        z3="0.15118"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.85128"
                        y3="-0.67398"
                        z3="-0.64112"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04571"
                        y3="-2.07335"
                        z3="-0.6891"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.19027"
                        y3="-2.28772"
                        z3="1.38322"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.12388"
                        y3="1.04984"
                        z3="0.96175"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.10198"
                        y3="-0.04558"
                        z3="-0.83314"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.35109"
                        y3="1.35821"
                        z3="0.05835"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.36986"
                        y3="1.67838"
                        z3="0.77705"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.34889"
                        y3="1.13874"
                        z3="-0.11053"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.40301"
                        y3="-0.33356"
                        z3="1.88935"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.6453"
                        y3="-0.20293"
                        z3="0.67197"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.78412"
                        y3="-0.53998"
                        z3="-0.86079"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.52402"
                        y3="-2.94913"
                        z3="-0.99415"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.0959"
                        y3="-2.1547"
                        z3="2.00345"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4760"
                        y3="-2.8891"
                        z3="0.49942"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.45353"
                        y3="-2.86855"
                        z3="1.96487"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.81561"
                        y3="-2.44759"
                        z3="-1.8642"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3753"
                        y3="1.48579"
                        z3="1.63194"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.85519"
                        y3="-0.45802"
                        z3="-1.51419"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.59493"
                        y3="2.60259"
                        z3="1.32087"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.30801"
                        y3="1.6548"
                        z3="-0.23207"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.25719"
                        y3="2.81704"
                        z3="-1.25573"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C12H13NO2"/>
               <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/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13-14H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,11,12,7,9,4,6,5,8,13,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NCC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s5;s4;s6;s8;s1s2s7;s11;s12s14;s4;s7;s7;s9;s10;s10;s10;s3;s11;s12;s14;s15;s1;/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-9981.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=000273800-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273800</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">0.000199 0.000042 0.040951 0.010964</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.682361e-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">957.8675033167</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="-2.481295"
                                 y3="1.845987"
                                 z3="-1.248367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.024538"
                                 y3="2.104368"
                                 z3="1.010162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.331929"
                                 y3="-1.845903"
                                 z3="-1.201764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.599987"
                                 y3="-0.917815"
                                 z3="0.969005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.293415"
                                 y3="-1.056582"
                                 z3="0.206637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.847016"
                                 y3="-0.149909"
                                 z3="0.249626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.670043"
                                 y3="-0.119446"
                                 z3="0.151184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.851279"
                                 y3="-0.673981"
                                 z3="-0.641116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.045714"
                                 y3="-2.073354"
                                 z3="-0.689097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.190267"
                                 y3="-2.287722"
                                 z3="1.383217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.123884"
                                 y3="1.04984"
                                 z3="0.961747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.101979"
                                 y3="-0.045581"
                                 z3="-0.833136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.351085"
                                 y3="1.35821"
                                 z3="0.058347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.36986"
                                 y3="1.678381"
                                 z3="0.777046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.348891"
                                 y3="1.138737"
                                 z3="-0.110528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.403005"
                                 y3="-0.333557"
                                 z3="1.889349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.645297"
                                 y3="-0.202928"
                                 z3="0.671971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.784124"
                                 y3="-0.539982"
                                 z3="-0.860792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.524018"
                                 y3="-2.949133"
                                 z3="-0.99415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.095903"
                                 y3="-2.154697"
                                 z3="2.003447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.475995"
                                 y3="-2.889099"
                                 z3="0.499415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.453525"
                                 y3="-2.868549"
                                 z3="1.96487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.815611"
                                 y3="-2.447588"
                                 z3="-1.864196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.375295"
                                 y3="1.48579"
                                 z3="1.63194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.855192"
                                 y3="-0.458017"
                                 z3="-1.51419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.594927"
                                 y3="2.602592"
                                 z3="1.320869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.30801"
                                 y3="1.654797"
                                 z3="-0.232068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.25719"
                                 y3="2.817038"
                                 z3="-1.255727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13-14H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,11,12,7,9,4,6,5,8,13,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NCC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s5;s4;s6;s8;s1s2s7;s11;s12s14;s4;s7;s7;s9;s10;s10;s10;s3;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.318694 0.000000 5.307815 5.635879 0.000000 3.651307 3.052135 3.764268 0.000000 3.915196 3.692431 2.290931 1.519076 0.000000 4.159956 3.729075 2.284309 2.663646 1.457562 0.000000 2.420185 2.469791 4.563650 1.565645 2.555320 3.518568 0.000000 5.048781 5.046573 1.399090 3.816174 2.337687 1.441047 4.623592 0.000000 4.696785 4.962538 1.403179 2.606320 1.396844 2.285372 3.449517 2.284866 0.000000 4.908919 4.411019 4.391264 1.548111 2.549136 3.883344 2.539589 4.799602 3.056150 0.000000 4.302995 3.320683 3.620689 3.360237 2.648762 1.422382 4.051928 2.463703 3.693518 4.722346 0.000000 5.909602 5.856723 2.551494 5.110478 3.692147 2.503621 5.855816 1.412802 3.670608 6.160137 2.886938 0.000000 1.400851 1.252732 5.041707 2.563930 3.176038 3.541025 1.514536 4.720054 4.251935 3.882520 3.603697 5.700989 0.000000 5.259667 4.421147 4.172957 4.747291 3.859848 2.437185 5.387440 2.795303 4.650456 6.073893 1.407705 2.469965 4.786059 0.000000 5.982136 5.573341 3.763909 5.466826 4.264553 2.837199 6.154599 2.410459 4.643625 6.682377 2.471504 1.409162 5.706699 1.427412 0.000000 3.969683 2.665099 4.395684 1.107787 2.141372 2.790164 2.161584 4.136364 3.431336 2.166728 3.026450 5.271597 2.667114 4.418102 5.361686 0.000000 3.039844 2.839868 5.566240 2.186912 3.490039 4.512434 1.108742 5.670841 4.355980 2.639952 4.939482 6.914900 2.118648 6.303370 7.164568 2.554789 0.000000 2.436138 3.327165 4.331695 2.212034 2.758607 3.817114 1.101799 4.642540 3.223149 2.905656 4.595836 5.906895 2.153015 5.845271 6.402723 3.084376 1.790136 0.000000 5.185435 5.639743 2.169046 3.022903 2.253179 3.355945 3.731533 3.308018 1.088412 2.977537 4.746883 4.648053 4.795741 5.738079 5.700078 3.991043 4.478837 3.306036 0.000000 5.192062 4.502674 5.474891 2.199480 3.505470 4.758327 2.784687 5.801797 4.138377 1.105693 5.400074 7.135006 4.083954 6.787570 7.539958 2.489071 2.425709 3.302783 4.028810 0.000000 5.047357 5.039781 4.299134 2.207683 2.864872 4.313694 2.798195 4.993281 2.904654 1.106526 5.356129 6.401178 4.271976 6.664928 7.108079 3.100648 2.934716 2.731933 2.458568 1.784865 0.000000 5.797245 5.095824 4.339600 2.195122 2.778572 3.952917 3.510974 4.746475 3.150174 1.103843 4.796151 6.045709 4.722916 6.058364 6.590054 2.536620 3.685239 3.895778 3.102624 1.791223 1.787016 0.000000 6.105525 6.612789 1.017246 4.693990 3.266686 3.268906 5.440872 2.154734 2.157184 5.159293 4.549334 2.913325 5.961680 4.930210 4.276450 5.377520 6.425897 5.079699 2.546054 6.258388 4.919296 5.052346 0.000000 4.072593 2.555082 4.477187 3.180965 2.990371 2.192903 3.747466 3.465534 4.261847 4.569832 1.095261 3.982022 3.150495 2.178583 3.463945 2.557075 4.465251 4.505485 5.231984 5.043846 5.343419 4.734521 5.456092 0.000000 6.747604 6.892706 2.896669 6.011377 4.531056 3.500729 6.742907 2.196489 4.219267 6.949127 3.982956 1.096024 6.655030 3.467012 2.185459 6.264839 7.816758 6.671894 5.064936 7.973093 7.074510 6.789477 2.870677 5.078012 0.000000 5.739465 4.656632 5.267632 5.487657 4.793077 3.432057 6.041321 3.890800 5.692356 6.842305 2.168865 3.451037 5.254092 1.095703 2.181795 4.992755 6.872584 6.600728 6.775602 7.448708 7.519821 6.836526 6.021320 2.504152 4.358114 0.000000 6.867611 6.468880 4.695984 6.554795 5.358839 3.932871 7.210274 3.409700 5.681122 7.770470 3.453958 2.169580 6.672020 2.185244 1.095901 6.408561 8.217270 7.450551 6.717547 8.621351 8.197852 7.647384 5.070055 4.355380 2.512541 2.498916 0.000000 0.996603 2.386688 5.884531 4.396644 4.582560 4.550270 3.282192 5.426277 5.435105 5.746919 4.412691 6.090473 1.965652 5.180569 5.962912 4.532922 3.842272 3.420996 6.026694 6.003649 5.973977 6.583618 6.683878 4.128053 6.939308 5.497988 6.745408 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="-2.175371"
                                 y3="-1.750698"
                                 z3="1.752724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.021115"
                                 y3="-2.166109"
                                 z3="-0.523233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.563828"
                                 y3="1.928226"
                                 z3="0.942283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.622464"
                                 y3="0.851501"
                                 z3="-0.748256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.227326"
                                 y3="1.042873"
                                 z3="-0.178557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.905449"
                                 y3="0.135195"
                                 z3="-0.310572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.566748"
                                 y3="0.112337"
                                 z3="0.258327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.014564"
                                 y3="0.719946"
                                 z3="0.399744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.218775"
                                 y3="2.119597"
                                 z3="0.591399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.275126"
                                 y3="2.189282"
                                 z3="-1.173723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.095955"
                                 y3="-1.111367"
                                 z3="-0.968571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.285378"
                                 y3="0.106238"
                                 z3="0.466099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.224795"
                                 y3="-1.355301"
                                 z3="0.409742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.361114"
                                 y3="-1.725725"
                                 z3="-0.908811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.444658"
                                 y3="-1.125656"
                                 z3="-0.199336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.544476"
                                 y3="0.204418"
                                 z3="-1.644021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.60339"
                                 y3="0.159465"
                                 z3="-0.132135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.54888"
                                 y3="0.602474"
                                 z3="1.244941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.313227"
                                 y3="3.014632"
                                 z3="0.908458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.25404"
                                 y3="2.013479"
                                 z3="-1.656815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.446088"
                                 y3="2.850909"
                                 z3="-0.303423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.627737"
                                 y3="2.727974"
                                 z3="-1.887283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.125907"
                                 y3="2.57457"
                                 z3="1.491005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.268794"
                                 y3="-1.592871"
                                 z3="-1.501068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.118783"
                                 y3="0.565043"
                                 z3="1.010343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.520181"
                                 y3="-2.685668"
                                 z3="-1.412569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.41609"
                                 y3="-1.632159"
                                 z3="-0.171508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.943429"
                                 y3="-2.718911"
                                 z3="1.797253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13-14H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,11,12,7,9,4,6,5,8,13,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NCC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s5;s4;s6;s8;s1s2s7;s11;s12s14;s4;s7;s7;s9;s10;s10;s10;s3;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8351682 0.4763904 0.3679500</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= 6354 LenP2D= 21619.</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= 6.43D-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= 175 175 175 175 175 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">-669.125407079636</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.102664098091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022742981545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.310304625383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207640527293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.238681492038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071623133345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.411854918387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173173426349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.432791921716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020937003329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434313744511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001521822795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434596245237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282500725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434609198665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012953428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434611200582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002001917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434506862135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000104338447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434507211888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434507073373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000138515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434507264123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434507272542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434507273234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434507273311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.434507273324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-669.434507273</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">6.661428642427e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.476749201428e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.183304326596e+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=124200142.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113938 IEndB=      113938 NGot=   939524096 MDV=   818096483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096483 LenY=   818065066</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= 939523636 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=124094524.</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= 2.93D+02 1.06D+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= 6.17D+01 2.51D+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= 4.88D-01 5.79D-02.</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= 1.23D-04 9.84D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 2.14D-08 1.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 2.49D-12 2.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.15D-15 2.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 400 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 137.37 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">160.624 -23.027 149.244 8.790 20.311 102.229</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">278.705 -46.749 299.350 23.979 83.676 206.142</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">PT1507.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-12T23:15:42.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.80824 -18.76312 -14.04025 -10.03500 -9.93266 -9.92857 -9.91753 -9.91355 -9.90050 -9.89739 -9.89687 -9.89512 -9.89087 -9.88913 -9.88864 -1.01329 -0.93236 -0.89335 -0.75681 -0.74646 -0.69842 -0.66095 -0.65860 -0.63930 -0.57770 -0.55946 -0.54619 -0.52599 -0.48796 -0.48112 -0.44787 -0.43211 -0.41935 -0.41591 -0.41062 -0.38762 -0.38112 -0.37420 -0.37022 -0.36338 -0.35680 -0.34077 -0.33622 -0.31772 -0.31045 -0.30731 -0.29371 -0.28844 -0.28443 -0.27096 -0.23769 -0.23072 -0.19538 -0.17464</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.05008 -0.03904 -0.00467 0.02362 0.04420 0.05158 0.07955 0.10584 0.11151 0.11407 0.12436 0.13141 0.13350 0.13924 0.14749 0.15581 0.16168 0.16218 0.17544 0.18205 0.18861 0.19813 0.20578 0.21216 0.21618 0.22929 0.23431 0.24789 0.25098 0.27023 0.27611 0.28066 0.30063 0.30492 0.31613 0.31754 0.32623 0.34118 0.34893 0.35479 0.36252 0.36367 0.37253 0.38293 0.39200 0.39648 0.40087 0.40844 0.41752 0.42748 0.44103 0.44477 0.45838 0.47490 0.47634 0.47902 0.49745 0.52014 0.52927 0.53151 0.56002 0.56878 0.58464 0.59258 0.60035 0.61363 0.62400 0.62747 0.64575 0.69713 0.70663 0.71888 0.74823 0.76038 0.78939 0.81975 0.82682 0.83116 0.84011 0.86591 0.90293 0.91798 0.93690 0.94702 0.95631 0.97334 0.99035 1.00742 1.02137 1.07072 1.07765 1.10948 1.11370 1.13695 1.14878 1.17127 1.20154 1.22848 1.24113 1.26601 1.30219 1.33693 1.39641 1.46360 1.48800 1.62127 1.71044 22.30962 22.40247 22.51786 22.57984 22.59069 22.60135 22.62896 22.66103 22.68088 22.69516 22.76113 22.80748 31.50331 41.46165 41.54384</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">-0.410453 -0.250595 -0.417821 -0.215155 0.395886 0.089806 -0.466610 0.238757 -0.425590 -0.733239 -0.402088 -0.356709 0.195660 -0.272743 -0.216815 0.247462 0.232757 0.244305 0.263066 0.216019 0.203213 0.234537 0.302338 0.261712 0.225266 0.221161 0.219850 0.376023</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">-0.034430 -0.250595 -0.115483 0.032307 0.395886 0.089806 0.010453 0.238757 -0.162524 -0.079470 -0.140375 -0.131443 0.195660 -0.051583 0.003035</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">6.25428617e-02 1.05277329e+00 7.86337867e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.60623757e+02 -2.30265797e+01 1.49243536e+02 8.78959315e+00 2.03107094e+01 1.02228929e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0005 -0.0004 0.0007 2.6674 6.3254 13.1631 24.1010 28.7455 72.1074</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">23.8944 28.7219 72.1014 106.2614 139.4117 155.5900 214.5189 236.0648 243.1237 268.2314 363.2083 382.9847 422.0726 441.1536 468.6067 506.7232 530.1600 554.6054 574.7614 579.2435 606.4240 646.9374 666.8654 698.2015 749.7071 758.5859 766.4052 798.9436 851.8785 854.3755 867.7563 895.2979 924.7783 935.3212 973.1543 1002.7897 1013.3036 1035.0946 1073.7988 1091.0826 1103.3864 1116.2751 1137.5584 1168.5618 1181.8371 1237.2823 1249.2487 1261.3999 1292.5574 1298.8699 1309.6555 1350.2102 1364.2792 1388.1340 1396.6187 1422.3415 1442.0140 1459.3551 1475.0620 1482.4486 1483.7531 1555.4698 1584.3707 1630.7038 1655.6097 2977.2686 2991.5828 2999.3577 3066.9384 3087.6177 3090.3323 3122.7200 3134.0748 3148.7355 3163.1115 3224.1336 3503.7346 3612.4155</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">6.7762 4.8299 8.1105 3.2846 3.7575 5.3638 4.1102 3.8040 1.1493 2.3728 3.9306 3.6926 2.9613 3.5945 4.0138 1.2522 2.6961 4.6777 3.0616 3.5329 2.5402 2.6238 2.0148 3.3145 1.3263 4.6668 3.9093 1.5123 1.6645 2.5686 4.9848 2.1849 2.0961 1.3788 1.2995 3.0031 2.0933 1.8589 1.8593 2.6563 1.7845 2.1515 1.4776 1.1066 1.2193 2.2884 1.5457 1.4812 1.4809 2.2301 1.6455 1.6887 1.7407 1.3881 2.9675 2.3196 1.1178 3.7564 1.0510 2.0277 1.2875 5.5882 6.0573 6.7586 8.3288 1.0364 1.0642 1.0836 1.0990 1.0997 1.0967 1.0852 1.0894 1.0949 1.0999 1.0973 1.0637 1.0809</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0023 0.0023 0.0248 0.0219 0.0430 0.0765 0.1114 0.1249 0.0400 0.1006 0.3055 0.3191 0.3108 0.4122 0.5193 0.1894 0.4465 0.8477 0.5959 0.6984 0.5504 0.6470 0.5279 0.9520 0.4392 1.5823 1.3529 0.5687 0.7117 1.1047 2.2115 1.0319 1.0562 0.7107 0.7251 1.7792 1.2664 1.1735 1.2631 1.8631 1.2800 1.5796 1.1266 0.8903 1.0034 2.0640 1.4213 1.3885 1.4577 2.2167 1.6629 1.8138 1.9088 1.5759 3.4103 2.7648 1.3695 4.7135 1.3473 2.6255 1.6700 7.9661 8.9586 10.5891 13.4508 5.4124 5.6114 5.7434 6.0907 6.1770 6.1711 6.2346 6.3044 6.3958 6.4839 6.7204 7.6934 8.3102</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.9049 0.1357 2.8096 2.6003 0.7488 0.4124 8.3780 0.7298 0.2516 0.3119 4.7213 2.1368 7.9099 5.6504 6.5854 80.9616 47.4940 14.1293 11.5704 5.8560 41.3892 3.1245 81.6781 35.4135 115.1092 6.6481 6.6082 11.0091 1.3368 0.8023 1.0779 19.5402 3.8154 3.8984 0.5128 24.1891 10.0805 64.5605 147.4751 10.6147 21.9806 60.2003 3.2442 2.1334 3.4864 16.8164 4.5448 0.9719 11.9047 3.3387 3.6015 50.1082 20.7465 30.4063 14.7344 4.2920 15.3171 21.9161 13.8792 2.4945 6.5628 5.5314 0.7356 2.1399 176.3936 31.9386 22.1812 4.2327 36.2081 34.4445 15.9278 0.3394 15.5136 23.8479 24.0655 1.6989 19.3812 56.1190</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.50 0.04 -0.08 -0.14 -0.02 -0.11 -0.01 0.02 -0.03 -0.03 0.05 -0.02 -0.02 0.04 -0.03 -0.05 0.00 0.02 0.00 -0.02 -0.03 -0.05 -0.01 0.02 0.00 0.05 -0.06 -0.07 0.06 0.07 -0.08 -0.03 0.07 -0.07 -0.05 0.07 0.09 0.00 -0.07 -0.10 -0.07 0.11 -0.09 -0.08 0.12 -0.04 0.10 -0.05 0.00 -0.06 -0.04 -0.01 -0.04 -0.02 0.02 0.08 -0.10 -0.07 0.06 0.08 -0.06 0.01 0.11 -0.09 0.11 0.08 0.00 0.03 -0.05 -0.08 -0.02 0.05 -0.06 -0.06 0.07 -0.12 -0.09 0.14 -0.11 -0.11 0.15 0.59 0.06 -0.11 0.14 0.22 0.09 0.03 -0.04 0.13 -0.09 -0.12 0.16 0.00 -0.02 -0.07 -0.03 -0.04 0.00 -0.01 -0.01 -0.04 -0.07 0.02 -0.11 -0.05 -0.06 0.06 -0.08 -0.11 0.12 0.05 -0.01 -0.13 0.03 0.05 -0.15 -0.04 -0.05 0.05 0.03 0.05 0.05 0.03 0.06 -0.16 0.00 0.01 -0.06 0.03 -0.03 -0.06 -0.03 -0.08 -0.22 -0.19 0.10 -0.15 -0.10 -0.15 0.19 0.06 0.00 -0.16 0.03 0.01 -0.15 0.09 -0.04 -0.11 -0.12 -0.17 0.25 0.05 0.09 -0.21 -0.07 -0.09 0.13 0.07 0.11 -0.24 0.01 0.03 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               <property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000793 -0.000052968 -0.000013958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000020555 0.000065724 -0.000022097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000009858 -0.000045361 -0.000020335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000033740 0.000024906 -0.000050039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000032100 -0.000076209 0.000011551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000037857 -0.000045106 -0.000198682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000054017 0.000024076 -0.000023217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000019846 0.000051420 0.000048579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000066988 0.000013023 0.000041475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000000125 -0.000002631 -0.000012603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000055933 0.000003928 -0.000003126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000066041 -0.000017302 0.000012377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000024644 0.000001092 -0.000006915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000017873 0.000035493 0.000025878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000002799 -0.000011186 -0.000013804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000005254 0.000011056 0.000006230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000027200 0.000015271 -0.000005539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000001075 0.000023365 -0.000011676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000015430 0.000002227 0.000000984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000001218 -0.000015538 -0.000004972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000005201 0.000002287 -0.000011406</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.024538"
                        y3="2.104368"
                        z3="1.010162"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.331929"
                        y3="-1.845903"
                        z3="-1.201764"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.599987"
                        y3="-0.917815"
                        z3="0.969005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.293415"
                        y3="-1.056582"
                        z3="0.206637"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.847016"
                        y3="-0.149909"
                        z3="0.249626"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.670043"
                        y3="-0.119446"
                        z3="0.151184"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.851279"
                        y3="-0.673981"
                        z3="-0.641116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.045714"
                        y3="-2.073354"
                        z3="-0.689097"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.190267"
                        y3="-2.287722"
                        z3="1.383217"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.123884"
                        y3="1.04984"
                        z3="0.961747"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.101979"
                        y3="-0.045581"
                        z3="-0.833136"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.351085"
                        y3="1.35821"
                        z3="0.058347"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.36986"
                        y3="1.678381"
                        z3="0.777046"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.348891"
                        y3="1.138737"
                        z3="-0.110528"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.403005"
                        y3="-0.333557"
                        z3="1.889349"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.645297"
                        y3="-0.202928"
                        z3="0.671971"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.784124"
                        y3="-0.539982"
                        z3="-0.860792"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.524018"
                        y3="-2.949133"
                        z3="-0.99415"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.095903"
                        y3="-2.154697"
                        z3="2.003447"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.475995"
                        y3="-2.889099"
                        z3="0.499415"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.453525"
                        y3="-2.868549"
                        z3="1.96487"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.815611"
                        y3="-2.447588"
                        z3="-1.864196"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.375295"
                        y3="1.48579"
                        z3="1.63194"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.855192"
                        y3="-0.458017"
                        z3="-1.51419"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.594927"
                        y3="2.602592"
                        z3="1.320869"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.30801"
                        y3="1.654797"
                        z3="-0.232068"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.25719"
                        y3="2.817038"
                        z3="-1.255727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" 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/c1-8(6-12(14)15)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,13-14H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,14,15,11,12,7,9,4,6,5,8,13,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:28OO1NCC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s3s6;s3s5;s4;s6;s8;s1s2s7;s11;s12s14;s4;s7;s7;s9;s10;s10;s10;s3;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
