<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287060</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-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">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.58195"
                        y3="1.75686"
                        z3="-0.00256"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.66114"
                        y3="0.62127"
                        z3="-0.00009"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.22501"
                        y3="-0.34642"
                        z3="-0.01269"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.28271"
                        y3="1.70778"
                        z3="0.0051"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.36376"
                        y3="0.3866"
                        z3="-0.00161"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.61673"
                        y3="-0.29859"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.83837"
                        y3="-0.29107"
                        z3="-0.0020"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.04042"
                        y3="1.94352"
                        z3="-0.00179"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.70678"
                        y3="-1.67098"
                        z3="0.00126"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.74479"
                        y3="-1.71193"
                        z3="-0.00083"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.47563"
                        y3="-2.37218"
                        z3="0.00084"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.20003"
                        y3="0.3200"
                        z3="-0.00421"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.31006"
                        y3="2.44932"
                        z3="0.93507"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.31129"
                        y3="2.44748"
                        z3="-0.93928"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.66099"
                        y3="-2.19147"
                        z3="0.00248"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.68569"
                        y3="-2.27621"
                        z3="-0.00151"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.50043"
                        y3="-3.46275"
                        z3="0.00177"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.47994"
                        y3="2.31599"
                        z3="0.00981"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.18964"
                        y3="2.14908"
                        z3="0.00258"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <formula concise="C8H7NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09049999999996</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/C8H7NO3/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,8,7,6,5,12,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;s1;s2s5;s5;s1s2;s6;s7;s9s10;s3s4s7;s8;s8;s9;s10;s11;s4;s4;/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-21859.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=000287060.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000287060</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">5 8 6 8 12 12 18 19 6 7 9 10 12 13 14 11 15 11 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.3875 1.4704 1.3917 1.4607 1.2226 1.3903 1.0072 1.0086 1.4281 1.38 1.3753 1.4239 1.4925 1.0983 1.0983 1.4168 1.0869 1.3876 1.0971 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">5 6 12 12 18 1 1 6 2 2 5 5 5 10 1 1 1 2 2 13 6 6 11 7 7 11 9 9 10 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">8 8 18 19 19 6 7 7 5 9 9 10 12 12 2 13 14 13 14 14 11 15 15 11 16 16 10 17 17 4 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">106.3403 106.2248 123.7403 119.3544 116.9045 109.6243 128.4583 121.9173 109.9563 127.6179 122.4258 115.6429 126.4201 117.937 107.8543 107.6034 107.6037 108.1538 108.1533 117.1459 115.9096 122.3653 121.7251 122.1817 117.1838 120.6345 121.9227 118.361 119.7163 119.623 122.7999 117.5771</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">8 8 5 5 5 8 8 6 6 6 18 18 19 19 1 1 7 7 1 1 6 6 2 2 5 5 5 5 12 12 5 5 10 10 6 6 15 15 7 7 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 5 8 8 8 6 6 8 8 8 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">6 7 2 13 14 5 9 1 13 14 3 7 3 7 2 9 2 9 10 12 10 12 11 15 11 15 11 16 11 16 3 4 3 4 10 17 10 17 9 17 9 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">0.0091 -179.9906 -0.0105 -116.4732 116.4517 -0.0025 179.9996 0.008 116.1111 -116.0953 -179.8262 0.2309 -0.1416 179.9156 -0.0043 179.9937 179.9954 -0.0066 179.9972 0.0301 -0.0024 -179.9695 -179.9952 0.0006 0.0072 -179.997 0.0106 -179.9764 179.9806 -0.0064 179.5396 -0.5195 -0.4268 179.5141 0.001 179.9955 -179.9948 -0.0003 -0.0102 179.9953 179.9764 -0.0181</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 3741 NPrTT= 19579 LenC2= 3557 LenP2D= 12818.</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= 134 RedAO= T EigKep= 5.32D-04 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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 5 out of a maximum of 104</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="51">0.00865 0.01012 0.01659 0.01760 0.01820 0.01828 0.01914 0.01960 0.02012 0.02032 0.02054 0.02076 0.02194 0.02243 0.07378 0.09495 0.11528 0.11778 0.14517 0.15458 0.16001 0.16003 0.16066 0.20627 0.22249 0.23536 0.24454 0.24965 0.25096 0.26940 0.30768 0.32669 0.33829 0.33872 0.34029 0.34724 0.35076 0.35213 0.37124 0.38387 0.39647 0.41690 0.44448 0.45048 0.46098 0.46380 0.46823 0.48208 0.49847 0.52043 0.87265</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.37975798D-06.</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">0.00165591 0.00000602 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000403 0.00000225 0.00000225</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="94">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="94">2.69119 2.82178 2.68419 2.79661 2.40063 2.61377 1.93123 1.92565 2.66140 2.65241 2.63715 2.69684 2.84809 2.08540 2.08542 2.69279 2.06495 2.66148 2.06848 2.06796 1.84832 1.85060 2.13080 2.05078 2.10160 1.91942 2.22714 2.13662 1.93167 2.22006 2.13146 2.02089 2.19023 2.07207 1.87477 1.89712 1.89712 1.90978 1.90978 1.97269 2.03270 2.11967 2.13081 2.12580 2.03349 2.12390 2.11890 2.07598 2.08831 2.13328 2.11966 2.03023 0.00022 -3.14135 -0.00037 -2.06509 2.06434 -0.00026 3.14139 0.00038 2.05690 -2.05613 3.13872 0.00190 -0.00233 -3.13915 0.00002 3.14156 -3.14159 -0.00005 -3.14153 0.00013 0.00008 -3.14144 3.14155 -0.00005 0.00002 -3.14158 -0.00009 -3.14156 3.14144 -0.00003 -3.13927 -0.00241 0.00239 3.13925 -0.00003 3.14158 3.14157 -0.00001 0.00007 -3.14154 3.14153 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="94">-0.00009 -0.00004 -0.00024 0.00002 -0.00021 0.00011 -0.00001 0.00006 0.00025 -0.00002 0.00007 0.00007 -0.00014 -0.00003 -0.00004 0.00001 0.00002 0.00009 -0.00004 0.00002 -0.00014 -0.00005 0.00005 0.00002 -0.00007 0.00006 -0.00007 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00018 0.00020 0.00015 -0.00006 -0.00006 -0.00004 -0.00004 0.00005 -0.00003 0.00000 0.00003 0.00002 0.00005 -0.00007 0.00004 0.00002 -0.00006 -0.00002 0.00023 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00015 -0.00008 0.00011 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00011 0.00011 -0.00012 0.00011 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="94">-0.00046 -0.00005 -0.00021 0.00019 -0.00005 0.00010 0.00015 0.00022 0.00034 -0.00020 -0.00013 0.00028 0.00035 0.00006 0.00006 0.00033 0.00010 -0.00009 -0.00003 0.00003 -0.00024 -0.00013 -0.00033 0.00017 0.00016 0.00031 -0.00012 -0.00019 -0.00016 0.00009 0.00007 0.00018 -0.00018 0.00000 0.00023 0.00005 0.00006 0.00017 0.00016 -0.00063 0.00008 0.00019 -0.00027 -0.00001 -0.00019 0.00020 -0.00013 -0.00019 0.00032 0.00036 0.00056 -0.00092 0.00000 -0.00002 0.00000 -0.00035 0.00035 0.00000 0.00002 0.00000 0.00028 -0.00029 0.00127 -0.00060 0.00085 -0.00101 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00007 0.00003 0.00004 0.00000 -0.00110 0.00075 -0.00107 0.00078 0.00000 0.00001 0.00001 0.00002 -0.00005 -0.00006 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="94">0.00062 0.00000 -0.00005 -0.00041 -0.00020 0.00015 -0.00029 -0.00030 0.00006 0.00042 0.00030 -0.00035 -0.00080 -0.00021 -0.00021 -0.00058 -0.00015 0.00026 -0.00005 0.00000 0.00026 0.00013 0.00104 -0.00022 -0.00082 -0.00059 0.00018 0.00040 0.00029 -0.00011 -0.00018 -0.00049 0.00015 0.00034 -0.00010 -0.00030 -0.00034 -0.00047 -0.00044 0.00157 -0.00023 -0.00036 0.00060 0.00012 0.00061 -0.00073 0.00039 0.00045 -0.00084 -0.00089 -0.00043 0.00135 0.00008 -0.00008 -0.00006 0.00070 -0.00082 0.00003 -0.00002 0.00002 -0.00064 0.00072 0.00464 -0.00336 0.00398 -0.00403 -0.00007 -0.00003 0.00008 0.00012 0.00007 -0.00016 -0.00010 -0.00034 -0.00004 0.00001 -0.00008 -0.00004 0.00007 -0.00010 0.00029 0.00012 -0.00372 0.00422 -0.00396 0.00398 0.00005 0.00002 0.00001 -0.00002 -0.00005 -0.00002 0.00013 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="94">0.00016 -0.00005 -0.00026 -0.00022 -0.00025 0.00024 -0.00014 -0.00008 0.00040 0.00022 0.00017 -0.00007 -0.00045 -0.00015 -0.00015 -0.00024 -0.00005 0.00017 -0.00008 0.00002 0.00002 0.00000 0.00071 -0.00005 -0.00066 -0.00028 0.00006 0.00021 0.00013 -0.00002 -0.00011 -0.00031 -0.00003 0.00034 0.00013 -0.00025 -0.00027 -0.00030 -0.00028 0.00094 -0.00016 -0.00017 0.00033 0.00011 0.00042 -0.00053 0.00026 0.00026 -0.00051 -0.00054 0.00012 0.00042 0.00008 -0.00009 -0.00006 0.00035 -0.00047 0.00003 0.00000 0.00002 -0.00036 0.00043 0.00591 -0.00396 0.00483 -0.00504 -0.00007 -0.00005 0.00009 0.00012 0.00005 -0.00016 -0.00015 -0.00035 -0.00003 0.00000 -0.00006 -0.00003 0.00014 -0.00007 0.00033 0.00012 -0.00482 0.00498 -0.00503 0.00477 0.00005 0.00004 0.00002 0.00000 -0.00010 -0.00008 0.00013 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="94">2.69134 2.82173 2.68392 2.79639 2.40038 2.61401 1.93109 1.92557 2.66180 2.65263 2.63732 2.69676 2.84764 2.08525 2.08527 2.69254 2.06489 2.66165 2.06840 2.06798 1.84834 1.85059 2.13151 2.05074 2.10094 1.91914 2.22720 2.13684 1.93180 2.22004 2.13135 2.02058 2.19020 2.07241 1.87490 1.89687 1.89685 1.90948 1.90949 1.97363 2.03255 2.11950 2.13114 2.12591 2.03391 2.12337 2.11915 2.07624 2.08780 2.13274 2.11978 2.03065 0.00030 -3.14145 -0.00043 -2.06473 2.06387 -0.00023 3.14140 0.00041 2.05654 -2.05571 -3.13856 -0.00207 0.00250 3.13899 -0.00005 3.14152 -3.14149 0.00007 -3.14149 -0.00003 -0.00007 3.14139 3.14151 -0.00005 -0.00004 3.14158 0.00005 3.14155 -3.14142 0.00009 3.13910 0.00257 -0.00263 -3.13917 0.00003 -3.14157 3.14159 -0.00001 -0.00003 3.14157 -3.14153 0.00006</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">0.000251 0.000080 0.008105 0.001655</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.604021e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">5 8 6 8 12 12 18 19 6 7 9 10 12 13 14 11 15 11 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.4241 1.4932 1.4204 1.4799 1.2704 1.3831 1.022 1.019 1.4084 1.4036 1.3955 1.4271 1.5071 1.1035 1.1036 1.425 1.0927 1.4084 1.0946 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">5 6 12 12 18 1 1 6 2 2 5 5 5 10 1 1 1 2 2 13 6 6 11 7 7 11 9 9 10 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">8 8 18 19 19 6 7 7 5 9 9 10 12 12 2 13 14 13 14 14 11 15 15 11 16 16 10 17 17 4 7 7</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="32">105.9009 106.0315 122.0861 117.5013 120.4127 109.9747 127.6057 122.4196 110.6766 127.1998 122.1236 115.7883 125.4908 118.7209 107.4163 108.6969 108.6972 109.4221 109.4221 113.027 116.4653 121.448 122.0867 121.7994 116.5102 121.6904 121.4038 118.9449 119.6513 122.2282 121.4476 116.3237</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">8 8 5 5 5 8 8 6 6 6 18 18 19 19 1 1 7 7 1 1 6 6 2 2 5 5 5 5 12 12 5 5 10 10 6 6 15 15 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">5 5 8 8 8 6 6 8 8 8 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">6 7 2 13 14 5 9 1 13 14 3 7 3 7 2 9 2 9 10 12 10 12 11 15 11 15 11 16 11 16 3 4 3 4 10 17 10 17 9 17 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">0.0126 -179.9862 -0.0213 -118.3207 118.2782 -0.0148 179.9886 0.0221 117.8515 -117.8078 -180.1647 0.1087 -0.1336 180.1398 0.0014 179.9982 -179.9998 -0.0029 -179.9965 0.0074 0.0048 180.0087 179.9974 -0.0028 0.0011 180.001 -0.0053 180.002 -180.0089 -0.0016 180.133 -0.1381 0.137 -180.1341 -0.0016 -180.0008 179.9986 -0.0006 0.0038 180.003 -180.0038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.581949"
                                 y3="1.756864"
                                 z3="-0.002555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.661137"
                                 y3="0.621272"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.225014"
                                 y3="-0.346422"
                                 z3="-0.012692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.282709"
                                 y3="1.707779"
                                 z3="0.005104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.363757"
                                 y3="0.386597"
                                 z3="-0.001605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.616734"
                                 y3="-0.298585"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.838368"
                                 y3="-0.291068"
                                 z3="-0.002001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.040424"
                                 y3="1.943516"
                                 z3="-0.001785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.706783"
                                 y3="-1.670979"
                                 z3="0.001261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.744791"
                                 y3="-1.71193"
                                 z3="-0.000826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.475628"
                                 y3="-2.372183"
                                 z3="0.00084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.200028"
                                 y3="0.319999"
                                 z3="-0.00421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.310059"
                                 y3="2.449315"
                                 z3="0.935072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.311291"
                                 y3="2.447483"
                                 z3="-0.939282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.660987"
                                 y3="-2.191471"
                                 z3="0.002484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.68569"
                                 y3="-2.276205"
                                 z3="-0.001511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.500426"
                                 y3="-3.462749"
                                 z3="0.001774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.479935"
                                 y3="2.315992"
                                 z3="0.009805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.189638"
                                 y3="2.149076"
                                 z3="0.002577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C8H7NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7NO3/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,8,7,6,5,12,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;s1;s2s5;s5;s1s2;s6;s7;s9s10;s3s4s7;s8;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5333856 0.8604797 0.5533183</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.06989 -0.03536 0.01765 0.02319 0.04067 0.06829 0.08333 0.09214 0.12091 0.13033 0.13825 0.14757 0.15812 0.16986 0.18321 0.20023 0.21029 0.21759 0.22292 0.23418 0.24551 0.25812 0.27248 0.27649 0.28981 0.29656 0.30526 0.32419 0.35561 0.35736 0.36317 0.37965 0.39284 0.39366 0.40198 0.41031 0.41966 0.43765 0.45038 0.46527 0.46924 0.50505 0.53171 0.55004 0.55979 0.58359 0.59267 0.61812 0.62618 0.68942 0.70608 0.73392 0.74436 0.76012 0.78768 0.79378 0.80310 0.84117 0.84912 0.88834 0.92423 0.94661 0.96021 0.99242 1.00338 1.04622 1.07145 1.08275 1.08466 1.14336 1.15559 1.18011 1.20699 1.27688 1.33516 1.44166 1.69588 1.74543 1.76138 22.23958 22.44760 22.51136 22.54220 22.58161 22.65006 22.69168 22.78129 31.47003 41.52194 41.52998 41.56958</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="134">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dictRef="g:orbitalcoeff"
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                     </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="134">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</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="134">1.13231 0.85935 0.94497 0.90454 1.03988 1.06873 1.33169 0.25086 0.28470 0.47226 1.13234 0.85931 0.95088 0.89784 1.14054 0.95580 1.33718 0.35905 0.14757 0.46588 1.13242 0.85928 0.96877 0.83708 1.13407 1.24589 1.03529 0.26623 0.39181 0.37354 1.15912 0.83127 0.82560 0.73184 1.00656 0.96427 1.18014 0.22655 0.18357 0.55176 1.17432 0.81381 0.76837 0.33502 0.97692 0.74966 0.85801 0.02605 0.00938 0.20791 1.17435 0.81394 0.77497 0.28015 0.80038 0.91939 0.85925 0.04251 -0.07069 0.20743 1.17426 0.81390 0.75111 0.43856 0.89553 0.92648 0.82567 -0.11686 -0.13683 0.23610 1.17459 0.81395 0.77952 0.60486 0.67399 0.79832 1.03749 0.05161 0.05333 0.21803 1.17431 0.81415 0.74924 0.53010 0.95159 0.90395 0.79141 0.13682 0.06023 0.23997 1.17436 0.81403 0.75141 0.56413 0.95814 0.90745 0.75659 0.12257 0.10100 0.22346 1.17436 0.81417 0.75307 0.51145 0.90868 0.94548 0.77193 -0.08201 0.14304 0.24906 1.17448 0.81400 0.79279 0.19778 0.91138 0.85466 0.74893 0.11631 0.08208 0.16001 0.51615 0.24031 0.51614 0.24028 0.51289 0.22723 0.50718 0.21388 0.51666 0.24700 0.49233 0.15595 0.49484 0.17716</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9534 -0.0785 -0.0053</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.2101 3.2312 0.2442 4.6799 28.9823 0.3457 2.0920 4.5418 0.1778 0.0112</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1631.5779 -789.6082 -76.7183 -94.3324 -1.5559 -12.9641 0.0960 -0.5448 -0.0899 -291.1049 -257.3211 -174.6786 -0.2527 -0.2720 13.6757</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.568052"
                                 y3="1.781671"
                                 z3="-0.000766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.674833"
                                 y3="0.639673"
                                 z3="0.000954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.284751"
                                 y3="-0.373946"
                                 z3="-0.001235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.252146"
                                 y3="1.708054"
                                 z3="-0.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.372322"
                                 z3="-0.000814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
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                                 y3="-0.293899"
                                 z3="0.00018">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.859945"
                                 y3="-0.315595"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 z3="0.000395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.77134"
                                 y3="-1.739945"
                                 z3="-0.001456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.46942"
                                 y3="-2.406345"
                                 z3="-0.000472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.224084"
                                 y3="0.325196"
                                 z3="-0.00299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.332164"
                                 y3="2.518859"
                                 z3="0.920352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.333264"
                                 y3="2.518105"
                                 z3="-0.920406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.667771"
                                 y3="-2.191728"
                                 z3="0.001185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.718615"
                                 y3="-2.288396"
                                 z3="-0.002187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.496376"
                                 y3="-3.500329"
                                 z3="-0.000352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.397477"
                                 y3="2.268369"
                                 z3="0.00078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.16537"
                                 y3="2.160164"
                                 z3="0.001108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C8H7NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7NO3/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,8,7,6,5,12,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;s1;s2s5;s5;s1s2;s6;s7;s9s10;s3s4s7;s8;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 2.396390 0.000000 4.414836 6.045169 0.000000 2.821159 5.041484 2.324005 0.000000 1.424114 2.326734 3.723806 2.936977 0.000000 2.319878 1.420410 4.889723 4.345126 1.408351 0.000000 2.537262 3.661584 2.425509 2.456294 1.403592 2.464357 0.000000 1.493222 1.479903 5.829294 4.308762 2.328741 2.317049 3.705023 0.000000 3.647632 2.522283 5.153636 5.208902 2.453793 1.395520 2.902904 3.683045 0.000000 3.767724 4.187922 2.860628 3.752531 2.397823 2.781149 1.427104 4.667841 2.470941 0.000000 4.189177 3.760595 4.269010 4.933072 2.780685 2.398003 2.477589 4.662011 1.424961 1.408394 0.000000 3.149182 4.909002 1.270361 1.383146 2.588024 3.878136 1.507146 4.581491 4.408679 2.524931 3.836181 0.000000 2.122262 2.119918 6.384934 4.745618 3.054794 3.047636 4.367367 1.103547 4.350831 5.349661 5.345593 5.140440 0.000000 2.122275 2.119925 6.385213 4.746450 3.054499 3.047329 4.366971 1.103557 4.350442 5.349208 5.345129 5.140032 1.840759 0.000000 4.494076 2.831410 6.223894 6.278048 3.447314 2.175475 3.995581 4.217782 1.092723 3.468659 2.208803 5.501379 4.811146 4.810796 0.000000 4.668435 5.279771 2.473439 4.031906 3.378560 3.875551 2.151571 5.692888 3.470281 1.094591 2.191213 2.662022 6.353707 6.353212 4.387453 0.000000 5.282486 4.678172 4.906240 5.889111 3.874930 3.392451 3.461523 5.696011 2.176557 2.169344 1.094316 4.694204 6.359908 6.359419 2.535231 2.524871 0.000000 2.024890 4.385927 3.247097 1.021965 2.587676 3.946641 2.639283 3.457509 5.022639 4.056924 5.033711 2.111685 3.849491 3.850894 6.034791 4.568067 6.071618 0.000000 3.752559 6.034887 2.536922 1.019011 3.955929 5.363985 3.382954 5.216481 6.201354 4.576269 5.836498 2.062315 5.585388 5.586796 7.277671 4.677905 6.741629 1.771202 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4973712 0.8498913 0.5441582</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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 3741 NPrTT= 19579 LenC2= 3552 LenP2D= 12761.</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= 134 RedAO= T EigKep= 5.69D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19.</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">-588.521893063780</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.398999504240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.122893559540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.659788434536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260788930295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.667324918569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007536484033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.732122053329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064797134761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.738726122072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006604068742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739296107220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000569985148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739362818313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066711093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739370894234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008075921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739263920368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000106973867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739263840508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000079860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739264175585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739264244465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739264255024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739264256575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739264256619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739264256626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.739264256627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-588.739264257</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">5.866454782467e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.738734359115e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.824726507090e+02</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=42214719.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74064 IEndB=       74064 NGot=   939524096 MDV=   898539498</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539498 LenY=   898521101</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=   9045 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">1.34152795e+00 1.10846833e+00 8.71233298e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008758836 0.017392153 0.000006765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015625480 0.000747119 0.000011576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053226276 -0.043287105 -0.000466659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008724513 -0.000013795 -0.000038121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017474982 -0.016567472 0.000059619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017674971 0.006821444 -0.000021718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007898116 -0.006516289 -0.000006212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004398313 0.005976228 -0.000008849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003014906 -0.007993898 0.000009835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014604348 -0.002547442 -0.000025966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005749796 -0.012133731 0.000010252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034065868 0.043300333 0.000448562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003569420 0.006795643 -0.001257295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003562915 0.006794935 0.001252485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003763680 -0.000934377 0.000003951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000671944 0.002346177 -0.000009555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000567811 -0.002596901 0.000004755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013060876 0.003910784 0.000063670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010952335 -0.001493808 -0.000037096</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053226276</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013553981</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">-588.747172691811</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747195390591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022698779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747189256437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006134153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747196815920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007559483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747197045787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747197069965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747197074835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747197074878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747197074886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747197074900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-588.747197075</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.860691923143e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.725155727664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.760684331642e+02</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=42214719.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74064 IEndB=       74064 NGot=   939524096 MDV=   898539498</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539498 LenY=   898521101</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=   9045 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="134">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="134">O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.835177 -18.825724 -18.728887 -14.015912 -10.036708 -10.007158 -9.988473 -9.984601 -9.936133 -9.928689 -9.920068 -9.915102 -1.046400 -0.963610 -0.941058 -0.824305 -0.800604 -0.709380 -0.707408 -0.633423 -0.601612 -0.576563 -0.541602 -0.491237 -0.486435 -0.478734 -0.477401 -0.462042 -0.424040 -0.402274 -0.384052 -0.380312 -0.355526 -0.352952 -0.337225 -0.337133 -0.330957 -0.323855 -0.288451 -0.234943 -0.224010 -0.203789 -0.200536 -0.075975 -0.039769 0.005501 0.013712 0.031784 0.053977 0.084346 0.087024 0.111472 0.125871 0.134599 0.141906 0.153838 0.162582 0.168991 0.190144 0.204973 0.218927 0.220934 0.229084 0.238328 0.250978 0.271343 0.272560 0.282378 0.296286 0.300734 0.325497 0.347633 0.353191 0.359486 0.379395 0.384585 0.389601 0.395474 0.401907 0.411247 0.428391 0.444262 0.456144 0.463230 0.500735 0.516412 0.546266 0.546813 0.566962 0.586979 0.602181 0.615300 0.682404 0.694552 0.727573 0.739997 0.765273 0.785116 0.792974 0.796307 0.834731 0.850413 0.890993 0.917642 0.940200 0.952842 0.992738 1.002085 1.058152 1.062015 1.069048 1.089041 1.141778 1.152166 1.179757 1.205230 1.274111 1.337915 1.432587 1.693086 1.732695 1.740828 22.232859 22.439910 22.505311 22.540024 22.575025 22.644454 22.672529 22.764304 31.462562 41.512237 41.522009 41.565453</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="134">29.116529 29.116341 29.117825 22.045562 15.959851 15.957939 15.953062 15.953958 15.953557 15.955293 15.956250 15.954789 2.309907 2.803366 2.485605 2.128928 1.609788 1.740815 1.710575 1.835413 1.651408 1.773052 1.753710 1.486926 1.729029 1.194092 1.561194 1.459888 1.544233 1.571522 1.127456 1.863799 2.010431 1.395830 1.943876 2.124911 2.075153 1.940231 1.400576 1.451721 2.042184 2.377448 1.890576 1.753354 1.657624 2.165984 2.019926 2.376287 2.279275 1.289462 1.447984 2.075982 1.461843 1.500401 1.303546 1.495913 1.668321 2.371180 2.155162 1.433345 1.015330 1.425877 1.553295 1.707094 1.557373 1.861309 1.195478 1.667576 1.291908 1.608922 1.550620 2.077724 1.390180 2.003481 1.493233 2.204090 1.409355 2.211804 2.102615 1.941124 1.973034 2.228924 2.654317 1.515950 1.795940 2.544701 1.810815 2.503831 2.309962 2.090449 3.542061 2.087987 2.573443 2.513954 2.483469 2.648566 2.355951 2.671736 2.773011 2.732268 2.820372 2.830937 2.809330 2.865999 2.818831 2.922036 2.916361 2.897695 2.866042 2.563494 2.962430 2.853043 3.076643 2.685534 2.948896 2.839068 2.803266 3.421248 2.900738 5.129494 5.426348 5.458292 57.410237 57.391701 57.405087 57.403789 57.401441 57.396074 57.399747 57.384604 80.073877 105.844636 105.839451 105.844271</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.860691923143D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT465.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T19:52:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.289287 -0.246387 -0.244370 -0.660669 0.080566 0.198319 0.192075 -0.205693 -0.351754 -0.373139 -0.189235 0.147575 0.243538 0.243582 0.259877 0.278942 0.236338 0.351714 0.328006</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="38">-10.00716 -9.98847 -9.98460 -9.93613 -9.92869 -9.92007 -9.91510 -1.04640 -0.96361 -0.94106 -0.82430 -0.80060 -0.70938 -0.70741 -0.63342 -0.60161 -0.57656 -0.54160 -0.49124 -0.48644 -0.47873 -0.47740 -0.46204 -0.42404 -0.40227 -0.38405 -0.38031 -0.35553 -0.35295 -0.33723 -0.33713 -0.33096 -0.32386 -0.28845 -0.23494 -0.22401 -0.20379 -0.20054</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.07598 -0.03977 0.00550 0.01371 0.03178 0.05398 0.08435 0.08702 0.11147 0.12587 0.13460 0.14191 0.15384 0.16258 0.16899 0.19014 0.20497 0.21893 0.22093 0.22908 0.23833 0.25098 0.27134 0.27256 0.28238 0.29629 0.30073 0.32550 0.34763 0.35319 0.35949 0.37940 0.38459 0.38960 0.39547 0.40191 0.41125 0.42839 0.44426 0.45614 0.46323 0.50074 0.51641 0.54627 0.54681 0.56696 0.58698 0.60218 0.61530 0.68240 0.69455 0.72757 0.74000 0.76527 0.78512 0.79297 0.79631 0.83473 0.85041 0.89099 0.91764 0.94020 0.95284 0.99274 1.00208 1.05815 1.06201 1.06905 1.08904 1.14178 1.15217 1.17976 1.20523 1.27411 1.33791 1.43259 1.69309 1.73269 1.74083 22.23286 22.43991 22.50531 22.54002 22.57502 22.64445 22.67253 22.76430 31.46256 41.51224 41.52201 41.56545</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="134">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="134">1.13238 0.85931 0.94688 0.91814 1.02924 1.04953 1.33392 0.27191 0.29667 0.48362 1.13241 0.85926 0.95390 0.90863 1.12664 0.94324 1.33804 0.36617 0.16122 0.47314 1.13252 0.85920 0.97227 0.85832 1.11355 1.22543 1.03745 0.28663 0.40425 0.38915 1.15913 0.83127 0.82524 0.74020 1.00720 0.96285 1.17113 0.23341 0.17997 0.53982 1.17436 0.81382 0.76675 0.36105 0.97132 0.73576 0.85743 0.00675 0.00024 0.21296 1.17438 0.81395 0.77312 0.30197 0.79794 0.91010 0.85621 0.03129 -0.07314 0.20903 1.17431 0.81393 0.75110 0.45927 0.88536 0.92117 0.81722 -0.12635 -0.13090 0.23872 1.17463 0.81398 0.77807 0.61260 0.66475 0.79362 1.03018 0.05261 0.05660 0.20853 1.17435 0.81416 0.75007 0.54165 0.94838 0.89373 0.78517 0.13127 0.05780 0.24312 1.17438 0.81404 0.75254 0.57419 0.95489 0.90453 0.74948 0.12330 0.10037 0.22324 1.17439 0.81419 0.75343 0.52216 0.90046 0.94197 0.76667 -0.06940 0.14023 0.25135 1.17455 0.81403 0.79093 0.22548 0.89567 0.84995 0.73822 0.10728 0.08516 0.17133 0.51395 0.24417 0.51394 0.24418 0.51027 0.23348 0.50717 0.21007 0.51440 0.24973 0.48133 0.15230 0.48908 0.17931</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.321601 -0.262651 -0.278764 -0.650224 0.099557 0.205157 0.196193 -0.185580 -0.339704 -0.370955 -0.195462 0.147403 0.241883 0.241880 0.256250 0.282765 0.235864 0.366373 0.331615</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">1.39778477e+00 1.11229414e+00 1.14345139e-03</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">3.5528 2.8272 0.0029</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5404</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.7200 -52.8906 -71.1029</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0959 -0.0115 0.0094</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.1488 14.6806 -3.5317 -4.0959 -0.0115 0.0094</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.3625 4.1412 0.1372 6.7547 30.7943 0.0740 2.5365 4.6712 0.0789 -0.0304</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1671.6414 -802.3538 -77.4284 -103.4620 -0.4605 -14.2121 0.0579 -0.2849 -0.0402 -293.2802 -261.8539 -178.9965 0.0073 -0.1285 10.5301</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">-588.7471971</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.098E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.372E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.2888757,10.914631,-2.6257553,-3.0451811,-0.0085519,0.0069745</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3977848 1.1122941 0.0011435</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.56805198"
                        y3="1.78167057"
                        z3="-0.00076577">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000089313 0.000055439 -0.000001105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000100725 -0.000138398 0.000002155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000116367 0.000204786 -0.000239858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000156026 -0.000007901 -0.000131677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000136668 0.000211544 -0.000018864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000402586 0.000091935 0.000013621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000157340 0.000130073 -0.000169527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021726 -0.000047652 -0.000000291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005537 -0.000099584 -0.000002291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000071458 0.000000913 -0.000022165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000094270 0.000008316 0.000012630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000082572 -0.000392414 0.000597716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000036729 -0.000050287 -0.000000845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000039327 -0.000050772 0.000001719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000021411 0.000006297 -0.000001415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000062953 -0.000025883 0.000004421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000039300 -0.000020113 0.000000874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000043020 0.000050820 -0.000039811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000029897 0.000072882 -0.000005287</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.67483272"
                        y3="0.63967331"
                        z3="0.00095438"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.28475145"
                        y3="-0.37394632"
                        z3="-0.00123493"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.25214624"
                        y3="1.70805413"
                        z3="-0.00029015"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.36350984"
                        y3="0.37232226"
                        z3="-0.00081433"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.60431604"
                        y3="-0.29389903"
                        z3="0.00017967"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.85994482"
                        y3="-0.31559454"
                        z3="-0.00171566"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.04800817"
                        y3="1.98027159"
                        z3="0.00002948"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.69901646"
                        y3="-1.68620178"
                        z3="0.00039473"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77133964"
                        y3="-1.73994501"
                        z3="-0.00145604"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.46941996"
                        y3="-2.40634468"
                        z3="-0.00047202"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.22408429"
                        y3="0.32519591"
                        z3="-0.00298959"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.33216433"
                        y3="2.51885871"
                        z3="0.92035236"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.33326419"
                        y3="2.51810549"
                        z3="-0.9204062"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.66777109"
                        y3="-2.1917279"
                        z3="0.00118491"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.71861534"
                        y3="-2.28839569"
                        z3="-0.0021867"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.49637605"
                        y3="-3.50032878"
                        z3="-0.00035227"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.39747689"
                        y3="2.26836858"
                        z3="0.00077985"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16537015"
                        y3="2.16016417"
                        z3="0.00110827"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7NO3/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,8,7,6,5,12,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;s1;s2s5;s5;s1s2;s6;s7;s9s10;s3s4s7;s8;s8;s9;s10;s11;s4;s4;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287060</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-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">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H7NO3)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.56805"
                        y3="1.78167"
                        z3="-0.00077"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.67483"
                        y3="0.63967"
                        z3="0.00095"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.28475"
                        y3="-0.37395"
                        z3="-0.00124"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.25215"
                        y3="1.70805"
                        z3="-0.00029"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.36351"
                        y3="0.37232"
                        z3="-0.00081"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.60432"
                        y3="-0.2939"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.85995"
                        y3="-0.3156"
                        z3="-0.00172"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.04801"
                        y3="1.98027"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.69902"
                        y3="-1.6862"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77134"
                        y3="-1.73995"
                        z3="-0.00146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.46942"
                        y3="-2.40634"
                        z3="-0.00047"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.22408"
                        y3="0.3252"
                        z3="-0.00299"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.33216"
                        y3="2.51886"
                        z3="0.92035"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.33326"
                        y3="2.51811"
                        z3="-0.92041"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.66777"
                        y3="-2.19173"
                        z3="0.00119"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.71862"
                        y3="-2.2884"
                        z3="-0.00219"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.49638"
                        y3="-3.50033"
                        z3="-0.00035"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.39748"
                        y3="2.26837"
                        z3="0.00078"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16537"
                        y3="2.16016"
                        z3="0.00111"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <formula concise="C8H7NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.09049999999996</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/C8H7NO3/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,8,7,6,5,12,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;s1;s2s5;s5;s1s2;s6;s7;s9s10;s3s4s7;s8;s8;s9;s10;s11;s4;s4;/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-22242.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=000287060-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">000287060</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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">0.000597 0.000140 0.004341 0.001586</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.015541e-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">674.2708982583</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.568052"
                                 y3="1.781671"
                                 z3="-0.000766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.674833"
                                 y3="0.639673"
                                 z3="0.000954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.284751"
                                 y3="-0.373946"
                                 z3="-0.001235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.252146"
                                 y3="1.708054"
                                 z3="-0.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.36351"
                                 y3="0.372322"
                                 z3="-0.000814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.604316"
                                 y3="-0.293899"
                                 z3="0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.859945"
                                 y3="-0.315595"
                                 z3="-0.001716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.048008"
                                 y3="1.980272"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.699016"
                                 y3="-1.686202"
                                 z3="0.000395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.77134"
                                 y3="-1.739945"
                                 z3="-0.001456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.46942"
                                 y3="-2.406345"
                                 z3="-0.000472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.224084"
                                 y3="0.325196"
                                 z3="-0.00299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.332164"
                                 y3="2.518859"
                                 z3="0.920352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.333264"
                                 y3="2.518105"
                                 z3="-0.920406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.667771"
                                 y3="-2.191728"
                                 z3="0.001185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.718615"
                                 y3="-2.288396"
                                 z3="-0.002187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.496376"
                                 y3="-3.500329"
                                 z3="-0.000352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.397477"
                                 y3="2.268369"
                                 z3="0.00078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.16537"
                                 y3="2.160164"
                                 z3="0.001108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C8H7NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7NO3/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,8,7,6,5,12,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;s1;s2s5;s5;s1s2;s6;s7;s9s10;s3s4s7;s8;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 2.396391 0.000000 4.414836 6.045169 0.000000 2.821159 5.041484 2.324005 0.000000 1.424114 2.326735 3.723805 2.936977 0.000000 2.319878 1.420410 4.889722 4.345125 1.408350 0.000000 2.537263 3.661584 2.425508 2.456294 1.403593 2.464357 0.000000 1.493222 1.479904 5.829293 4.308762 2.328742 2.317049 3.705023 0.000000 3.647633 2.522283 5.153635 5.208902 2.453793 1.395520 2.902904 3.683046 0.000000 3.767725 4.187923 2.860627 3.752530 2.397823 2.781150 1.427103 4.667841 2.470941 0.000000 4.189177 3.760595 4.269010 4.933072 2.780685 2.398003 2.477589 4.662011 1.424961 1.408395 0.000000 3.149182 4.909002 1.270361 1.383145 2.588024 3.878136 1.507146 4.581491 4.408679 2.524931 3.836181 0.000000 2.122262 2.119919 6.384934 4.745617 3.054794 3.047636 4.367367 1.103547 4.350832 5.349662 5.345593 5.140439 0.000000 2.122274 2.119925 6.385212 4.746449 3.054499 3.047328 4.366970 1.103556 4.350442 5.349208 5.345129 5.140031 1.840758 0.000000 4.494076 2.831410 6.223894 6.278048 3.447314 2.175475 3.995581 4.217783 1.092723 3.468660 2.208803 5.501379 4.811146 4.810795 0.000000 4.668436 5.279771 2.473439 4.031907 3.378560 3.875551 2.151571 5.692889 3.470280 1.094591 2.191212 2.662022 6.353707 6.353212 4.387452 0.000000 5.282486 4.678172 4.906240 5.889111 3.874930 3.392451 3.461523 5.696012 2.176557 2.169345 1.094316 4.694204 6.359909 6.359419 2.535231 2.524870 0.000000 2.024891 4.385927 3.247097 1.021965 2.587677 3.946641 2.639283 3.457509 5.022639 4.056924 5.033712 2.111685 3.849491 3.850893 6.034791 4.568068 6.071619 0.000000 3.752559 6.034887 2.536922 1.019011 3.955929 5.363985 3.382954 5.216481 6.201353 4.576269 5.836498 2.062315 5.585387 5.586796 7.277671 4.677905 6.741629 1.771201 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H7NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.664168"
                                 y3="-1.664598"
                                 z3="0.000544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.707291"
                                 y3="-0.412265"
                                 z3="-0.000523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.297735"
                                 y3="0.283247"
                                 z3="-0.000588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.155957"
                                 y3="-1.740942"
                                 z3="-0.00096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.385026"
                                 y3="-0.268109"
                                 z3="0.000383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.588679"
                                 y3="0.463104"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.873254"
                                 y3="0.353826"
                                 z3="0.000776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.152587"
                                 y3="-1.784277"
                                 z3="0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.609262"
                                 y3="1.858472"
                                 z3="-0.000541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.86046"
                                 y3="1.780871"
                                 z3="0.000411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.343136"
                                 y3="2.51226"
                                 z3="-0.000188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.201417"
                                 y3="-0.358547"
                                 z3="0.001618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.465298"
                                 y3="-2.307075"
                                 z3="-0.919865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.465681"
                                 y3="-2.306122"
                                 z3="0.920894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.549786"
                                 y3="2.414761"
                                 z3="-0.001028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.835541"
                                 y3="2.278212"
                                 z3="0.000747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.311923"
                                 y3="3.606131"
                                 z3="-0.000403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.272721"
                                 y3="-2.255051"
                                 z3="-0.001667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.043866"
                                 y3="-2.24094"
                                 z3="-0.002645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                        </bondArray>
                        <formula concise="C8H7NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.09049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7NO3/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,8,7,6,5,12,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.1/rA:19OOO1NC3C3C3CC3C3C3C3HHHHHHH/rB:;;;s1;s2s5;s5;s1s2;s6;s7;s9s10;s3s4s7;s8;s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4973710 0.8498914 0.5441583</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= 3741 NPrTT= 19579 LenC2= 3552 LenP2D= 12761.</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= 134 RedAO= T EigKep= 5.69D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19.</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">-588.538837665052</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.279624946858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.259212718194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.594128163413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314503216555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.731727761946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137599598533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.738939885272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007212123325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.746762967683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007823082412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747179158635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000416190952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747219747770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040589135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747225179714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005431945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747211246367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013933347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747211172296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000074071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747211470529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747211511823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747211516996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747211517337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747211517383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-588.747211517400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-588.747211517</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.860691266657e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.725155554763e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.760683183217e+02</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=42214939.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74284 IEndB=       74284 NGot=   939524096 MDV=   898539278</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539278 LenY=   898520881</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=   9045 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 939523768 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=42146468.</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= 9045 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 2.91D+02 9.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 1.13D+02 2.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 8.01D-01 1.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 7.36D-04 4.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 1.44D-07 4.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 1.62D-11 4.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 1.47D-15 4.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 287 with 60 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 99.43 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">127.259 -4.653 125.857 -0.002 0.002 45.181</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">261.760 -26.416 262.779 -0.001 -0.015 65.890</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">PT617.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T19:54:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.83518 -18.82573 -18.72889 -14.01591 -10.03671 -10.00716 -9.98847 -9.98460 -9.93613 -9.92869 -9.92007 -9.91510 -1.04640 -0.96361 -0.94106 -0.82430 -0.80061 -0.70938 -0.70741 -0.63342 -0.60161 -0.57657 -0.54160 -0.49124 -0.48644 -0.47874 -0.47740 -0.46204 -0.42404 -0.40227 -0.38405 -0.38031 -0.35553 -0.35295 -0.33723 -0.33714 -0.33096 -0.32386 -0.28845 -0.23494 -0.22401 -0.20379 -0.20054</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.07597 -0.03977 0.00550 0.01371 0.03177 0.05398 0.08434 0.08702 0.11147 0.12587 0.13460 0.14191 0.15384 0.16258 0.16899 0.19015 0.20498 0.21888 0.22092 0.22908 0.23832 0.25098 0.27135 0.27254 0.28238 0.29628 0.30075 0.32551 0.34763 0.35319 0.35949 0.37939 0.38458 0.38961 0.39547 0.40189 0.41122 0.42838 0.44426 0.45614 0.46324 0.50074 0.51641 0.54626 0.54682 0.56697 0.58698 0.60218 0.61533 0.68241 0.69456 0.72757 0.73998 0.76526 0.78512 0.79296 0.79630 0.83473 0.85040 0.89098 0.91763 0.94019 0.95284 0.99274 1.00209 1.05815 1.06200 1.06903 1.08902 1.14178 1.15216 1.17976 1.20524 1.27411 1.33791 1.43259 1.69309 1.73268 1.74083 22.23286 22.43991 22.50531 22.54003 22.57502 22.64445 22.67253 22.76430 31.46257 41.51223 41.52200 41.56545</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O N C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.321570 -0.262634 -0.278786 -0.650202 0.099548 0.205218 0.196143 -0.185698 -0.339745 -0.370942 -0.195471 0.147459 0.241910 0.241908 0.256263 0.282753 0.235864 0.366366 0.331615</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.321570 -0.262634 -0.278786 0.047778 0.099548 0.205218 0.196143 0.298121 -0.083482 -0.088189 0.040393 0.147459</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">1.45492997e+00 -1.03642484e+00 -5.29024942e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.27258702e+02 -4.65323134e+00 1.25856719e+02 -2.26943933e-03 1.76199147e-03 4.51807669e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-52.4457 -3.4813 -0.0010 -0.0007 -0.0007 3.6503 7.3266 74.9742 120.8549</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">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="51">-52.2857 74.9678 120.8543 186.8811 227.0644 251.6413 348.3614 371.8168 443.7024 467.4752 541.1848 545.1515 598.6236 620.7736 621.0598 641.2084 700.0728 707.1606 743.3156 801.2067 804.8418 846.7796 911.2590 919.4565 981.4111 985.0335 1044.1330 1066.4562 1083.5223 1108.5036 1121.2409 1158.8476 1210.6461 1243.1030 1350.1900 1369.3023 1412.2222 1433.8728 1462.1367 1486.0255 1582.4964 1605.5812 1634.3287 1640.5456 3014.5209 3093.3144 3150.4808 3168.9593 3186.5903 3483.7392 3653.8332</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">2.3942 6.6240 7.0306 5.7623 5.4420 6.0860 8.2678 4.9066 3.5106 6.2518 4.6888 3.7827 1.3266 6.4924 1.1378 4.9411 4.9821 10.2014 2.5559 1.8167 5.9767 11.9097 1.3748 5.6919 1.3150 7.1444 1.9830 1.4503 2.9116 2.5030 1.0375 1.2687 1.9223 2.3888 2.4145 1.4518 5.0231 4.7168 3.0536 1.1109 4.6183 2.5656 2.1320 7.7046 1.0534 1.1191 1.0872 1.0940 1.0976 1.0476 1.1030</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0039 0.0219 0.0605 0.1186 0.1653 0.2271 0.5912 0.3997 0.4072 0.8050 0.8091 0.6624 0.2801 1.4741 0.2586 1.1969 1.4386 3.0057 0.8320 0.6871 2.2810 5.0314 0.6726 2.8351 0.7462 4.0843 1.2738 0.9718 2.0140 1.8121 0.7685 1.0038 1.6600 2.1750 2.5934 1.6039 5.9023 5.7137 3.8463 1.4454 6.8142 3.8968 3.3552 12.2173 5.6401 6.3091 6.3579 6.4727 6.5668 7.4913 8.6760</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">11.5059 12.3364 0.5262 7.7922 0.6863 2.0720 6.1719 12.0397 0.9521 1.5503 9.2107 6.5604 75.9018 0.6836 195.9646 8.0109 4.2867 1.5860 80.9806 36.5097 18.9822 31.8293 0.0002 8.4237 2.8497 121.1620 46.4749 4.4398 4.6862 0.1285 0.0102 7.3311 59.9456 110.2878 160.6184 25.6602 42.9152 104.3499 12.4760 0.7983 139.5552 86.2731 246.3179 2.6932 101.1136 29.7152 5.5734 4.6134 6.5578 44.0944 67.8372</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">0.00 0.00 0.13 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 -0.21 0.35 -0.52 0.21 -0.35 -0.52 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 0.13 0.00 0.00 0.41 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 0.02 -0.02 0.05 0.03 0.02 -0.05 0.03 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.21 0.00 0.00 -0.61 0.00 0.00 -0.39 0.00 0.00 0.36 0.00 0.00 -0.27 0.00 0.00 -0.18 0.00 0.00 -0.21 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.20 0.00 0.00 0.04 0.00 0.00 -0.02 -0.23 -0.07 -0.05 0.23 0.07 -0.05 0.00 0.00 -0.38 0.00 0.00 0.23 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.47 -0.18 0.09 0.00 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            </propertyList>
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                         size="3"
                         units="nonsi:debye">1.3978015 1.1122714 0.0011417</array>
                  <array dataType="xsd:double"
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