<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255833</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.61917"
                        y3="1.55556"
                        z3="-1.0232"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.41699"
                        y3="1.83331"
                        z3="-1.20879"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.5271"
                        y3="-3.48923"
                        z3="0.59948"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.3157"
                        y3="-2.39931"
                        z3="0.0961"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.4767"
                        y3="2.52344"
                        z3="-0.24924"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.29077"
                        y3="0.21698"
                        z3="-0.13321"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.11117"
                        y3="-2.44669"
                        z3="0.35687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.7667"
                        y3="-0.0385"
                        z3="0.7813"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.32663"
                        y3="0.22856"
                        z3="0.43469"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.57877"
                        y3="0.79705"
                        z3="-0.22262"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.85962"
                        y3="-0.20493"
                        z3="0.69403"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.28224"
                        y3="-0.38772"
                        z3="1.00142"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.31116"
                        y3="1.25342"
                        z3="-0.65206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.03322"
                        y3="-1.31959"
                        z3="0.65631"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.92009"
                        y3="0.08297"
                        z3="0.14336"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.35161"
                        y3="-1.20351"
                        z3="0.37916"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.2891"
                        y3="1.07422"
                        z3="0.45504"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.05905"
                        y3="1.2109"
                        z3="0.19718"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.00974"
                        y3="1.44135"
                        z3="-0.33164"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.45871"
                        y3="1.21946"
                        z3="-0.63813"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.01183"
                        y3="-1.11525"
                        z3="0.70326"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.98849"
                        y3="0.25393"
                        z3="1.82631"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.14851"
                        y3="0.19367"
                        z3="-0.9474"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.22496"
                        y3="1.55697"
                        z3="0.24469"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.47306"
                        y3="-1.1413"
                        z3="1.7810"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.43957"
                        y3="-2.32513"
                        z3="0.83413"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.93162"
                        y3="1.96336"
                        z3="0.46948"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.47483"
                        y3="2.2146"
                        z3="0.01581"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.83858"
                        y3="-0.67446"
                        z3="-0.19599"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.98934"
                        y3="0.69104"
                        z3="0.16818"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.96921"
                        y3="2.18919"
                        z3="-0.77486"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.61264"
                        y3="0.64603"
                        z3="-1.56505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
               </bondArray>
               <formula concise="C13H12N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1494999999998</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/C13H12N2O5/c1-8(16)14-11-3-2-9(7-12(11)15(18)19)6-10-4-5-20-13(10)17/h2-3,6-7,14H,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,8,10,12,14,19,11,9,15,16,13,6,7,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32OO1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;;s9s11;s1s2s9;s11;s6;s7s14s15;s11;s15s17;s5s6;s19;s8;s8;s10;s10;s12;s14;s17;s18;s6;s20;s20;s20;/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-19374.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=000255833.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">000255833</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 5 6 6 6 7 8 8 8 8 9 9 10 10 11 11 11 12 14 14 15 15 17 17 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 13 13 7 7 19 15 19 29 16 9 10 21 22 12 13 23 24 12 14 17 25 16 26 16 18 18 27 28 20 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4619 1.3928 1.2024 1.2194 1.2333 1.2091 1.4047 1.4337 1.0482 1.457 1.5051 1.538 1.1071 1.1076 1.3386 1.4939 1.1018 1.1015 1.4669 1.3881 1.4209 1.1009 1.4171 1.099 1.4261 1.42 1.3794 1.0971 1.1014 1.4976 1.1004 1.1044 1.1008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 15 15 19 3 3 4 9 9 9 10 10 21 8 8 12 1 1 1 8 8 23 12 12 14 9 9 11 1 1 2 11 11 16 6 6 16 7 7 14 11 11 18 15 15 17 5 5 6 19 19 19 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">13 19 29 29 4 16 16 10 21 22 21 22 22 12 13 13 8 23 24 23 24 24 14 17 17 11 25 25 2 9 9 16 26 26 16 18 18 14 15 15 18 27 27 17 28 28 6 20 20 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">110.9749 126.7318 116.1432 117.1246 122.8689 118.4732 118.6578 104.9802 111.6052 111.2252 111.4359 111.5122 106.1983 124.565 107.408 128.0091 107.0229 105.2671 105.0367 113.8852 114.0547 110.7028 118.8822 122.4691 118.64 127.6328 118.6668 113.6896 118.0586 109.448 132.4857 121.4223 120.6764 117.8996 120.5028 121.557 117.9402 116.2665 124.0114 119.7221 120.8698 119.4886 119.6404 121.3997 119.2533 119.3419 122.2631 124.9679 112.7685 112.8149 110.0282 112.6326 106.8255 107.4229 106.7697</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">13 13 13 10 10 19 19 29 29 15 15 29 29 3 3 4 4 10 10 21 21 22 22 9 9 9 21 21 21 22 22 22 8 8 13 13 8 8 12 12 14 14 17 17 12 12 17 17 12 12 14 14 11 11 26 26 6 6 18 18 6 6 16 16 11 11 27 27 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">10 10 10 13 13 15 15 15 15 19 19 19 19 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">8 23 24 2 9 16 18 16 18 5 20 5 20 14 15 14 15 12 13 12 13 12 13 1 23 24 1 23 24 1 23 24 11 25 11 25 1 2 1 2 9 25 9 25 16 26 16 26 18 27 18 27 7 15 7 15 7 14 7 14 17 28 17 28 15 28 15 28 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">1.6884 -119.813 123.2655 -178.1657 0.9479 -177.0658 2.9649 2.6925 -177.2768 1.4998 -178.742 -178.2565 1.5018 -1.4153 178.5397 178.7049 -1.3401 -174.479 4.0867 -53.6235 124.9422 64.7807 -116.6536 -3.5549 112.3423 -119.2635 -124.5219 -8.6247 119.7695 116.9959 -127.1069 1.2873 178.3763 -0.343 0.1133 -178.606 -3.2559 175.6834 175.245 -5.8156 -139.5631 39.2098 41.5259 -139.7012 -179.3106 1.1784 -0.3574 -179.8684 178.5867 -1.8231 -0.3268 179.2633 -179.5206 0.5223 0.0035 -179.9536 0.0633 -179.9832 -179.9664 -0.0129 179.3034 0.1286 -0.6666 -179.8414 0.8494 -179.9766 -178.7402 0.4339 119.3455 0.1635 -118.8294 -60.405 -179.587 61.4201</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 10440 NPrTT= 54412 LenC2= 8814 LenP2D= 28500.</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= 224 RedAO= T EigKep= 3.84D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 21 out of a maximum of 172</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="90">0.00126 0.00560 0.00790 0.00927 0.01045 0.01248 0.01474 0.01527 0.01561 0.01706 0.01737 0.01777 0.02012 0.02041 0.02066 0.02086 0.02103 0.02207 0.03134 0.03440 0.03494 0.04391 0.04439 0.05000 0.05423 0.05938 0.07285 0.07511 0.08193 0.09150 0.10039 0.11369 0.11704 0.15594 0.15857 0.15934 0.16000 0.16005 0.16034 0.16047 0.16347 0.22108 0.22659 0.23137 0.23210 0.23290 0.23845 0.24302 0.24607 0.24896 0.24998 0.25011 0.25113 0.25560 0.28490 0.30880 0.31450 0.32421 0.32828 0.32896 0.33154 0.33216 0.33427 0.33519 0.33588 0.33617 0.33655 0.33825 0.33932 0.34758 0.35229 0.35751 0.36253 0.37804 0.39721 0.40213 0.41071 0.42634 0.42973 0.44925 0.46481 0.49023 0.49433 0.53926 0.65331 0.83334 0.91369 0.96971 0.99420 1.03656</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.83410357D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00022438 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">2.82057 2.68004 2.36057 2.43350 2.48202 2.38353 2.64233 2.66777 1.96086 2.77611 2.88381 2.92273 2.08402 2.09195 2.59867 2.82714 2.08681 2.07885 2.77566 2.67359 2.71208 2.08258 2.66766 2.06808 2.72796 2.70036 2.64332 2.06751 2.06191 2.87970 2.08903 2.07690 2.08924 1.91934 2.24770 1.96959 2.06589 2.12183 2.08116 2.08020 1.80356 1.97423 1.92185 1.95736 1.92498 1.88170 2.13860 1.87339 2.27117 1.83689 1.87589 1.86636 1.96314 1.99470 1.91861 2.03146 2.20610 2.04562 2.34661 1.98069 1.95585 2.09243 1.89520 2.29541 2.12536 2.11077 2.04705 2.10701 2.14101 2.03516 2.02613 2.14368 2.11337 2.12030 2.07782 2.08504 2.12655 2.05529 2.10134 2.16317 2.15093 1.96908 1.93946 1.89971 1.93723 1.90417 1.87981 1.90291 0.33448 -1.76146 2.46228 3.04282 -0.11505 3.14062 -0.00312 -0.00098 3.13847 0.00159 -3.13882 -3.14000 0.00277 0.00047 -3.14107 -3.14121 0.00043 -2.80079 0.34727 -0.68025 2.46782 1.42637 -1.70875 -0.40778 1.62948 -2.45008 -2.53966 -0.50240 1.70123 1.64605 -2.59988 -0.39625 -3.13062 0.02135 0.00290 -3.12832 -0.15607 2.96667 2.99266 -0.16779 -3.08475 0.04658 0.06111 -3.09075 3.13983 0.00069 -0.00563 3.13842 -3.14099 0.00868 0.00490 -3.12862 -3.13990 0.00165 -0.00067 3.14087 0.00110 -3.14044 -3.13848 0.00316 3.13975 -0.00387 -0.00390 3.13567 -0.00012 -3.13964 3.13336 -0.00616 2.11499 0.01767 -2.07672 -1.02777 -3.12509 1.06370</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">-0.00001 -0.00004 0.00000 -0.00005 0.00007 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00013 0.00016 0.00015 -0.00006 -0.00006 -0.00001 0.00003 0.00001 0.00005 0.00007 -0.00007 0.00005 -0.00010 0.00004 0.00003 0.00001 0.00000 0.00007 0.00011 0.00007 0.00011 0.00009 0.00013 -0.00014 -0.00015 -0.00016 -0.00015 -0.00016 -0.00017 -0.00015 -0.00016 -0.00016 0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 0.00001 0.00001 -0.00004 -0.00003 -0.00009 -0.00009 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00006 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00005 -0.00005 -0.00005 0.00010 0.00009 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">-0.00003 -0.00008 0.00000 -0.00006 0.00008 -0.00003 -0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00004 0.00000 0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00003 -0.00001 0.00020 -0.00002 0.00011 -0.00011 -0.00004 0.00000 0.00005 0.00010 -0.00007 -0.00011 -0.00008 -0.00011 0.00010 0.00004 0.00013 0.00007 0.00009 0.00004 -0.00005 -0.00003 0.00000 -0.00010 -0.00008 -0.00005 -0.00007 -0.00006 -0.00002 0.00002 -0.00007 0.00009 0.00000 -0.00002 -0.00006 -0.00008 -0.00012 -0.00031 -0.00023 -0.00015 -0.00007 0.00008 -0.00002 -0.00007 -0.00016 -0.00003 -0.00007 0.00013 0.00009 -0.00009 -0.00006 0.00000 0.00003 -0.00005 -0.00008 0.00016 0.00013 0.00015 0.00010 -0.00007 -0.00012 -0.00006 -0.00001 -0.00002 0.00003 0.00032 0.00029 0.00032 0.00027 0.00024 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">-0.00003 -0.00009 0.00001 -0.00006 0.00009 -0.00004 -0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00005 -0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00007 0.00004 -0.00005 0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00016 0.00016 0.00017 -0.00004 -0.00007 0.00019 0.00000 0.00013 -0.00006 0.00003 -0.00007 0.00009 0.00000 -0.00003 -0.00008 -0.00007 -0.00011 0.00017 0.00015 0.00020 0.00018 0.00018 0.00016 -0.00019 -0.00019 -0.00016 -0.00025 -0.00025 -0.00022 -0.00022 -0.00022 -0.00019 0.00002 -0.00007 0.00005 -0.00004 -0.00005 -0.00009 -0.00007 -0.00011 -0.00035 -0.00026 -0.00025 -0.00015 0.00005 -0.00005 -0.00005 -0.00015 0.00002 -0.00001 0.00013 0.00010 -0.00012 -0.00007 -0.00003 0.00002 0.00000 -0.00004 0.00018 0.00013 0.00012 0.00009 -0.00006 -0.00009 -0.00007 -0.00004 -0.00005 -0.00002 0.00027 0.00024 0.00027 0.00037 0.00034 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.82054 2.67995 2.36057 2.43344 2.48211 2.38349 2.64230 2.66781 1.96087 2.77609 2.88380 2.92269 2.08403 2.09196 2.59864 2.82716 2.08683 2.07884 2.77565 2.67357 2.71206 2.08257 2.66768 2.06808 2.72792 2.70038 2.64331 2.06751 2.06192 2.87968 2.08902 2.07689 2.08924 1.91935 2.24771 1.96958 2.06589 2.12179 2.08120 2.08019 1.80357 1.97428 1.92182 1.95736 1.92498 1.88168 2.13863 1.87333 2.27121 1.83685 1.87591 1.86634 1.96316 1.99474 1.91861 2.03145 2.20609 2.04563 2.34661 1.98071 1.95583 2.09243 1.89522 2.29539 2.12534 2.11077 2.04706 2.10699 2.14103 2.03515 2.02614 2.14367 2.11338 2.12030 2.07785 2.08502 2.12654 2.05530 2.10134 2.16317 2.15096 1.96906 1.93947 1.89973 1.93720 1.90418 1.87982 1.90289 0.33464 -1.76129 2.46245 3.04278 -0.11512 3.14081 -0.00311 -0.00085 3.13842 0.00162 -3.13889 -3.13991 0.00277 0.00044 -3.14115 -3.14128 0.00032 -2.80062 0.34742 -0.68005 2.46799 1.42656 -1.70859 -0.40797 1.62929 -2.45023 -2.53991 -0.50264 1.70102 1.64583 -2.60010 -0.39644 -3.13059 0.02128 0.00295 -3.12837 -0.15612 2.96658 2.99258 -0.16790 -3.08510 0.04632 0.06086 -3.09090 3.13987 0.00064 -0.00568 3.13827 -3.14098 0.00867 0.00502 -3.12852 -3.14002 0.00157 -0.00070 3.14089 0.00110 -3.14049 -3.13831 0.00329 3.13987 -0.00378 -0.00396 3.13558 -0.00019 -3.13968 3.13331 -0.00617 2.11526 0.01791 -2.07645 -1.02740 -3.12476 1.06407</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">0.000066 0.000009 0.000935 0.000224</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.794250e-08</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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 5 6 6 6 7 8 8 8 8 9 9 10 10 11 11 11 12 14 14 15 15 17 17 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 13 13 7 7 19 15 19 29 16 9 10 21 22 12 13 23 24 12 14 17 25 16 26 16 18 18 27 28 20 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4926 1.4182 1.2492 1.2878 1.3134 1.2613 1.3983 1.4117 1.0376 1.4691 1.526 1.5466 1.1028 1.107 1.3752 1.4961 1.1043 1.1001 1.4688 1.4148 1.4352 1.1021 1.4117 1.0944 1.4436 1.429 1.3988 1.0941 1.0911 1.5239 1.1055 1.099 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 15 15 19 3 3 4 9 9 9 10 10 21 8 8 12 1 1 1 8 8 23 12 12 14 9 9 11 1 1 2 11 11 16 6 6 16 7 7 14 11 11 18 15 15 17 5 5 6 19 19 19 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">13 19 29 29 4 16 16 10 21 22 21 22 22 12 13 13 8 23 24 23 24 24 14 17 17 11 25 25 2 9 9 16 26 26 16 18 18 14 15 15 18 27 27 17 28 28 6 20 20 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">109.9703 128.784 112.8491 118.3669 121.5716 119.2418 119.1865 103.3366 113.1151 110.1137 112.1486 110.2934 107.8136 122.5328 107.3376 130.1284 105.2463 107.4807 106.9346 112.4798 114.2881 109.9285 116.3939 126.4005 117.2052 134.4508 113.4851 112.0619 119.8872 108.5871 131.5174 121.7742 120.9381 117.2876 120.7228 122.6711 116.6061 116.0889 122.824 121.0871 121.4841 119.0502 119.4641 121.8422 117.7595 120.3981 123.9406 123.2393 112.82 111.1231 108.8452 110.9953 109.1009 107.7051 109.0288</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 13 13 10 10 19 19 29 29 15 15 29 29 3 3 4 4 10 10 21 21 22 22 9 9 9 21 21 21 22 22 22 8 8 13 13 8 8 12 12 14 14 17 17 12 12 17 17 12 12 14 14 11 11 26 26 6 6 18 18 6 6 16 16 11 11 27 27 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">10 10 10 13 13 15 15 15 15 19 19 19 19 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">8 23 24 2 9 16 18 16 18 5 20 5 20 14 15 14 15 12 13 12 13 12 13 1 23 24 1 23 24 1 23 24 11 25 11 25 1 2 1 2 9 25 9 25 16 26 16 26 18 27 18 27 7 15 7 15 7 14 7 14 17 28 17 28 15 28 15 28 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">19.1642 -100.9239 141.0781 174.3409 -6.5919 179.9441 -0.1785 -0.0561 179.8213 0.091 -179.8414 -179.9089 0.1588 0.0268 -179.9703 -179.9783 0.0246 -160.4735 19.8973 -38.9754 141.3954 81.7251 -97.9041 -23.3642 93.3623 -140.3791 -145.5116 -28.7852 97.4735 94.3115 -148.9621 -22.7034 -179.3711 1.2231 0.166 -179.2398 -8.9423 169.9775 171.4666 -9.6136 -176.7432 2.6688 3.5012 -177.0869 179.8988 0.0393 -0.3223 179.8181 -179.9657 0.4972 0.2805 -179.2566 -179.9028 0.0943 -0.0383 179.9588 0.0628 -179.9342 -179.8218 0.1813 179.8943 -0.2216 -0.2236 179.6606 -0.0069 -179.888 179.5283 -0.3528 121.1801 1.0124 -118.9871 -58.887 -179.0547</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.619172"
                                 y3="1.555563"
                                 z3="-1.023204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.416985"
                                 y3="1.833312"
                                 z3="-1.208787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.527096"
                                 y3="-3.489233"
                                 z3="0.599478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.3157"
                                 y3="-2.399306"
                                 z3="0.096095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.476705"
                                 y3="2.523436"
                                 z3="-0.249236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.290769"
                                 y3="0.216984"
                                 z3="-0.133209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.11117"
                                 y3="-2.446693"
                                 z3="0.356869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.766697"
                                 y3="-0.038495"
                                 z3="0.781302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.326628"
                                 y3="0.228558"
                                 z3="0.434692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.578774"
                                 y3="0.797048"
                                 z3="-0.222615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.859619"
                                 y3="-0.204927"
                                 z3="0.694033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.282238"
                                 y3="-0.387719"
                                 z3="1.001422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.311155"
                                 y3="1.253419"
                                 z3="-0.652056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.033218"
                                 y3="-1.319589"
                                 z3="0.656307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.920093"
                                 y3="0.082971"
                                 z3="0.143357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.351612"
                                 y3="-1.203507"
                                 z3="0.379155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.289103"
                                 y3="1.074224"
                                 z3="0.455041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.059048"
                                 y3="1.210903"
                                 z3="0.197182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.009735"
                                 y3="1.44135"
                                 z3="-0.331643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.458706"
                                 y3="1.219458"
                                 z3="-0.638128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.011835"
                                 y3="-1.115252"
                                 z3="0.703257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.988487"
                                 y3="0.253925"
                                 z3="1.826306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.148509"
                                 y3="0.193669"
                                 z3="-0.947403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.224957"
                                 y3="1.556971"
                                 z3="0.24469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.47306"
                                 y3="-1.141303"
                                 z3="1.781001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.439566"
                                 y3="-2.325128"
                                 z3="0.834128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.93162"
                                 y3="1.963359"
                                 z3="0.469481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.474833"
                                 y3="2.214604"
                                 z3="0.015809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.838577"
                                 y3="-0.674462"
                                 z3="-0.195994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.989337"
                                 y3="0.691044"
                                 z3="0.168178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.969206"
                                 y3="2.189189"
                                 z3="-0.774855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.612636"
                                 y3="0.646026"
                                 z3="-1.565052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1494999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  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="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4129 -1.3530 2.8115</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9443</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.7834 -138.6960 -116.5359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.0768 -14.7365 6.6753</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">32.5551 -27.3576 -5.1975 12.0768 -14.7365 6.6753</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.8617 -15.2976 -19.7330 -45.8049 -14.3701 16.1588 10.8663 -25.0692 1.0784 -17.4928</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5940.1925 -2064.0415 -391.6961 431.6640 -184.8366 327.6656 248.4589 14.1737 195.1374 -1745.7348 -1301.1463 -373.7775 132.4022 -44.4858 112.5622</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-5.002013"
                                 y3="1.981328"
                                 z3="-0.249659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.789472"
                                 y3="2.64578"
                                 z3="-0.270484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.584517"
                                 y3="-3.42191"
                                 z3="1.059161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.497328"
                                 y3="-2.296512"
                                 z3="0.580496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="3.648154"
                                 y3="2.488502"
                                 z3="-0.75555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="3.387436"
                                 y3="0.232944"
                                 z3="-0.110014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.190866"
                                 y3="-2.341514"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.228052"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 z3="0.405214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-5.773867"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-2.299816"
                                 y3="-0.42037"
                                 z3="0.569999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.618128"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.002243"
                                 y3="0.121328"
                                 z3="0.044616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="1.403108"
                                 y3="-1.13014"
                                 z3="0.443084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.272764"
                                 y3="1.084749"
                                 z3="-0.017102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
                                 x3="1.110853"
                                 y3="1.216427"
                                 z3="-0.174792">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="4.146777"
                                 y3="1.36081"
                                 z3="-0.489864">
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                              </property>
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                                 id="a20"
                                 x3="5.642288"
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                              </property>
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                                 id="a22"
                                 x3="-5.039562"
                                 y3="-0.159261"
                                 z3="1.797251">
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                              </property>
                           </atom>
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                                 x3="-6.014002"
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                                 z3="-1.08035">
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                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-2.490711"
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                              </property>
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                                 z3="0.903544">
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                                 y3="1.95114"
                                 z3="-0.18775">
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                              </property>
                           </atom>
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                                 id="a28"
                                 x3="1.544212"
                                 y3="2.172938"
                                 z3="-0.471148">
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.866011"
                                 y3="0.287017"
                                 z3="-1.29171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1494999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2O5/c1-8(16)14-11-3-2-9(7-12(11)15(18)19)6-10-4-5-20-13(10)17/h2-3,6-7,14H,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,8,10,12,14,19,11,9,15,16,13,6,7,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32OO1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;;s9s11;s1s2s9;s11;s6;s7s14s15;s11;s15s17;s5s6;s19;s8;s8;s10;s10;s12;s14;s17;s18;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.310252 0.000000 8.619186 7.597144 0.000000 9.551329 8.042032 2.270350 0.000000 8.679778 6.457791 6.518033 4.970325 0.000000 8.570835 6.633379 4.239747 2.624315 2.360557 0.000000 8.446383 7.115763 1.287753 1.313430 5.253037 2.954417 0.000000 2.415375 3.660880 7.177279 8.584853 9.026204 8.274832 7.335497 0.000000 2.366877 2.505204 6.304631 7.421852 7.505683 6.851735 6.241119 1.526048 0.000000 1.492583 3.559411 8.517701 9.770268 9.611521 9.174103 8.567151 1.546644 2.410356 0.000000 4.698569 3.462810 4.136545 4.863230 5.356141 4.300343 3.770456 3.981153 2.622491 5.004466 0.000000 3.707001 3.216745 4.933211 6.093185 6.752553 5.764900 4.886311 2.544998 1.375157 3.711408 1.468814 0.000000 1.418217 1.249158 7.410406 8.203206 7.338166 7.164881 7.138063 2.434689 1.496056 2.384337 3.369326 2.604060 0.000000 6.020843 4.874538 2.722737 3.644815 5.394155 3.761169 2.444360 4.947438 3.797659 6.142251 1.414805 2.450851 4.742127 0.000000 7.252986 5.425189 3.709223 2.892818 2.992123 1.398259 2.557558 6.877175 5.462221 7.799711 2.902237 4.367743 5.848315 2.486194 0.000000 7.154488 5.687220 2.380057 2.401055 4.423971 2.470116 1.469052 6.307310 5.060952 7.428604 2.469383 3.772470 5.802995 1.411666 1.443576 0.000000 4.819101 2.972346 4.991774 5.099377 4.229589 3.759158 4.281864 4.801632 3.288723 5.513737 1.435171 2.592105 3.408206 2.432690 2.471365 2.815324 0.000000 6.160991 4.155086 4.822984 4.313521 2.897128 2.480779 3.821583 6.181319 4.677842 6.903625 2.472487 3.855708 4.758642 2.813290 1.428971 2.444086 1.398785 0.000000 9.172955 7.057679 5.642612 3.865677 1.261310 1.411724 4.355158 9.198646 7.713657 9.950289 5.310850 6.771593 7.785690 5.016393 2.533971 3.821379 4.453320 3.055643 0.000000 10.687067 8.581492 6.266010 4.151575 2.453610 2.446189 5.015599 10.631401 9.167200 11.431627 6.689719 8.158475 9.296695 6.204989 3.809076 4.879733 5.938856 4.549022 1.523870 0.000000 3.329795 4.537442 6.912818 8.516380 9.466829 8.496534 7.231774 1.102818 2.205996 2.212334 4.240259 2.797604 3.333951 4.965889 7.108474 6.361704 5.265343 6.587892 9.522038 10.899982 0.000000 2.961988 4.148094 7.420787 8.884077 9.434185 8.649033 7.630729 1.107012 2.171678 2.192084 4.408267 3.013392 3.010448 5.298992 7.262057 6.654650 5.249933 6.603716 9.588031 11.005641 1.785677 0.000000 2.106533 4.051087 8.740707 10.006402 9.905414 9.451890 8.812516 2.217580 2.968224 1.104292 5.370899 4.133220 2.957737 6.447015 8.097514 7.711650 5.887303 7.236535 10.229881 11.692062 2.438062 3.077427 0.000000 2.096310 4.314055 9.399660 10.711051 10.528586 10.131253 9.493759 2.236506 3.321445 1.100078 5.943821 4.618562 3.216346 7.068109 8.754452 8.373089 6.446136 7.840564 10.895344 12.384087 2.854290 2.416953 1.804927 0.000000 4.408349 4.273597 4.530383 6.057443 7.482492 6.199893 4.770874 2.649527 2.076886 4.055666 2.141947 1.102052 3.516055 2.524263 4.838932 3.935786 3.494455 4.611720 7.343871 8.640681 2.523466 2.987585 4.424954 4.880075 0.000000 6.356318 5.562371 2.305237 3.893418 6.422831 4.615091 2.582816 4.884409 4.018037 6.220992 2.188921 2.657269 5.207345 1.094381 3.456598 2.146395 3.441258 3.906979 5.944814 7.022292 4.697564 5.174531 6.496904 7.099383 2.248886 0.000000 4.083873 1.997268 6.057281 6.175292 4.633304 4.636941 5.375740 4.569908 3.062307 5.011091 2.186693 2.847045 2.711009 3.425479 3.454596 3.909363 1.094082 2.158504 5.108721 6.629180 5.207369 5.037395 5.420629 5.898669 3.905241 4.353702 0.000000 6.552773 4.364019 5.800499 4.989649 2.146402 2.700272 4.710474 6.916658 5.391826 7.472282 3.461159 4.752450 5.197072 3.904395 2.164465 3.430168 2.166036 1.091118 2.726399 4.243547 7.414607 7.343763 7.803215 8.382608 5.596929 4.997981 2.489085 0.000000 9.278496 7.456844 3.729318 1.758375 3.262834 1.037641 2.471929 8.754001 7.403845 9.759816 4.789099 6.210726 7.878367 3.961225 2.039266 2.554602 4.510564 3.358539 2.112255 2.543686 8.872769 9.102653 10.019469 10.719584 6.481268 4.623549 5.474159 3.714562 0.000000 11.114035 9.043159 6.106767 3.941572 3.183349 2.733059 4.915607 10.899360 9.473091 11.804813 6.944922 8.400005 9.703198 6.334433 4.081843 4.977016 6.318926 4.970600 2.181376 1.105468 11.159400 11.178995 12.135225 12.723009 8.798189 7.068110 7.072943 4.789118 2.563554 0.000000 11.186836 9.000217 7.345032 5.249646 2.570356 3.371792 6.083803 11.331321 9.836306 12.035783 7.458345 8.918209 9.821518 7.112925 4.652815 5.840899 6.557320 5.160474 2.147568 1.099047 11.665471 11.713377 12.299319 12.974651 9.483076 7.986673 7.117729 4.642882 3.615982 1.795860 0.000000 11.048552 9.029067 6.133019 3.973718 3.170629 2.746391 4.941079 10.897719 9.463756 11.711306 6.950828 8.405182 9.672531 6.347662 4.091689 4.993530 6.320250 4.972206 2.179851 1.105578 11.067626 11.343384 11.881975 12.706524 8.816860 7.084455 7.072525 4.786227 2.589962 1.785423 1.795146 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6271305 0.1550682 0.1248812</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= 216 216 217 217 217 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 10440 NPrTT= 54412 LenC2= 8694 LenP2D= 28011.</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= 224 RedAO= T EigKep= 3.13D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32.</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">-986.394128513357</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.617541357812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.776587155545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-984.372231537178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.245309820634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.616118363418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.243886826241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.840762577831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224644214413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.870352870744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029590292912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.890354835121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020001964377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.900353107795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009998272674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.901932695071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001579587276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902023744874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091049803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902045550707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021805834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902047886249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002335542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902078184795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030298545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902075449257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002735538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902079002445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003553188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902078888190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902079082233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902079109257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902079112584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902079112687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.902079112708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-986.902079113</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.837299624178e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.259052897762e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.812778416703e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   939524096 MDV=   621819667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819667 LenY=   621769050</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=  25200 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">-9.49321698e-01 -5.32329949e-01 1.10614084e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007784676 0.003996510 -0.004662152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059254603 0.029688887 -0.031172076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046767863 -0.081553006 0.019129332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.093938506 0.004954219 -0.020734158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025479830 0.071174744 0.003125901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014191127 -0.001330537 -0.003438116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035812032 0.060003413 0.001097468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007860925 -0.009949520 0.011748757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022967584 0.012949313 -0.007281929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013102011 0.002225569 -0.003567839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007449200 0.008148981 0.000963726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021196996 -0.012994630 0.009943736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032982283 -0.021843850 0.021140197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009559585 -0.015663018 0.003231177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017659854 -0.001542456 -0.003348589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019412818 0.009198266 0.001711188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012299853 0.004216435 0.002299785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009591531 0.016796708 -0.004026184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010604713 -0.069950373 0.000383611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020250085 0.004882166 -0.004786887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000040150 0.001449348 -0.000357464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000248143 0.000660585 -0.001508204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003859991 -0.001872118 0.003856807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003904905 -0.003947179 0.001957685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003445626 -0.001945216 -0.002731712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002052920 0.002706149 -0.000261529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004438673 -0.003416117 0.001204618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001308020 -0.008979283 0.001852102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011454069 0.008957536 0.002332542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000962184 -0.003293162 0.003076775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003576048 -0.000431309 0.000834904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002100685 -0.003297054 -0.002013471</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.093938506</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022013051</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">-986.934180897096</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934207416180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026519085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934207373491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934207469495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934207543749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934207593099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934207595303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934207595498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934207595508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934207595530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-986.934207596</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">9.825195955594e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.194694694855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.781174782612e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   939524096 MDV=   621819667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819667 LenY=   621769050</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=  25200 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="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="224">-18.815363 -18.814766 -18.812820 -18.769413 -18.765775 -14.226916 -14.062232 -10.039544 -10.033206 -10.004201 -9.992592 -9.976482 -9.952785 -9.952429 -9.950268 -9.948218 -9.938289 -9.932312 -9.929329 -9.917884 -1.122216 -1.013759 -0.979044 -0.965888 -0.947462 -0.893051 -0.823017 -0.778125 -0.753681 -0.731993 -0.700980 -0.684687 -0.654005 -0.638347 -0.600522 -0.580696 -0.566292 -0.551101 -0.515685 -0.503812 -0.484632 -0.482958 -0.473758 -0.465202 -0.456046 -0.447538 -0.439021 -0.427089 -0.420697 -0.411659 -0.400329 -0.387015 -0.382853 -0.381744 -0.377609 -0.375566 -0.368116 -0.366274 -0.352999 -0.346627 -0.336550 -0.314100 -0.311173 -0.284805 -0.275944 -0.269771 -0.264639 -0.259201 -0.256928 -0.235659 -0.226819 -0.220443 -0.152231 -0.120508 -0.066449 -0.055869 -0.028058 0.018899 0.024825 0.038334 0.063052 0.066039 0.073019 0.082814 0.091886 0.094149 0.110126 0.125905 0.129265 0.130561 0.141373 0.144137 0.147095 0.155928 0.163861 0.166505 0.170631 0.175548 0.183340 0.197251 0.202360 0.212736 0.220265 0.227328 0.231073 0.233183 0.234688 0.245551 0.249380 0.253613 0.258570 0.263349 0.272367 0.275620 0.287052 0.289795 0.297089 0.301721 0.307747 0.321404 0.329021 0.333228 0.337731 0.342012 0.344353 0.348775 0.368027 0.373335 0.375328 0.380730 0.385098 0.392816 0.399054 0.423014 0.432855 0.442568 0.456014 0.466315 0.474022 0.478013 0.491632 0.498885 0.512696 0.521767 0.542809 0.545612 0.547676 0.562107 0.575298 0.583047 0.601745 0.616593 0.623058 0.654482 0.668079 0.671221 0.683562 0.716318 0.722250 0.731963 0.747438 0.751747 0.759614 0.796366 0.804269 0.817187 0.825009 0.844044 0.873805 0.887701 0.895793 0.907060 0.913626 0.922828 0.947555 0.961673 0.979364 0.982652 1.013743 1.038938 1.040913 1.047455 1.063793 1.077047 1.090224 1.093344 1.108611 1.127250 1.150714 1.169413 1.213324 1.255814 1.287690 1.315962 1.352860 1.376938 1.385076 1.445515 1.448517 1.565323 1.647141 1.671358 1.739348 1.793166 22.251114 22.385623 22.445289 22.490978 22.515463 22.553099 22.577333 22.598097 22.615321 22.638353 22.709949 22.747199 22.766793 31.330631 31.483520 41.439873 41.488987 41.516768 41.543603 41.558656</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T23:32:34.000+01:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">17  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">18  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">19  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">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  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="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">1.13247 0.85920 0.96071 0.89011 1.00622 1.12692 1.26008 0.19184 0.33127 0.45691 1.13252 0.85915 0.97426 0.87006 1.18249 1.15051 1.04602 0.34041 0.31106 0.37530 1.13276 0.85882 0.99173 0.93113 1.25513 0.99693 1.03601 0.38046 0.25621 0.35495 1.13272 0.85890 0.98222 0.94333 0.86599 1.33699 1.09692 0.18327 0.44968 0.40809 1.13253 0.85917 0.97594 0.86170 1.29487 1.07085 1.00889 0.40512 0.25419 0.37092 1.15916 0.83105 0.82626 0.75637 0.97226 1.03516 1.11189 0.11677 0.18321 0.43758 1.15966 0.83048 0.89204 0.65238 0.95176 0.98580 0.96922 0.09215 0.14308 0.29585 1.17423 0.81421 0.72354 0.66721 0.84993 0.91851 0.92237 0.08774 0.18472 0.21165 1.17437 0.81396 0.74742 0.45063 0.91319 0.86653 0.80597 -0.07743 -0.05893 0.19769 1.17443 0.81418 0.74854 0.62567 0.88714 0.73553 0.95811 0.10402 0.06511 0.18927 1.17434 0.81390 0.75436 0.42597 0.90375 0.91158 0.79576 -0.12304 -0.39441 0.16858 1.17441 0.81385 0.75228 0.60451 0.91655 0.92483 0.75690 -0.00845 0.20278 0.22290 1.17462 0.81384 0.80099 0.25536 0.79263 0.89918 0.75754 0.04889 0.13538 0.15946 1.17436 0.81389 0.75208 0.61797 0.91027 0.95100 0.75588 0.19956 0.19146 0.22337 1.17440 0.81393 0.76698 0.34093 0.84686 0.92741 0.78933 -0.06763 -0.09055 0.15920 1.17429 0.81385 0.75162 0.42120 0.90213 0.81028 0.88431 -0.05624 -0.08255 0.20758 1.17443 0.81380 0.75881 0.62620 0.94574 0.94139 0.70756 0.10091 0.13088 0.19893 1.17434 0.81398 0.75104 0.57771 0.92019 0.93533 0.77538 0.02888 0.13518 0.22975 1.17460 0.81414 0.79761 0.25176 0.91027 0.82414 0.72516 0.05628 0.07521 0.15405 1.17418 0.81430 0.72522 0.72787 0.85901 0.95264 0.93250 0.14254 0.24790 0.20873 0.51045 0.24243 0.50892 0.23771 0.51416 0.25388 0.51478 0.24906 0.51564 0.25990 0.50667 0.20875 0.50010 0.17247 0.50185 0.17481 0.46708 0.17178 0.50356 0.25010 0.50470 0.22799 0.50335 0.24935</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.215727 -0.241797 -0.194125 -0.258103 -0.234162 -0.429693 0.027587 -0.554131 0.166598 -0.301990 0.569216 -0.360548 0.162111 -0.589848 0.339125 0.173542 -0.398645 -0.341783 0.216779 -0.784889 0.247118 0.253373 0.231952 0.236155 0.224462 0.284574 0.327428 0.323334 0.361139 0.246344 0.267304 0.247301</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">-8.60554397e-01 -1.29981164e+00 3.30132843e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1873 -3.3038 0.8391</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0501</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.1758 -146.9639 -115.6051</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.4391 -7.0403 6.9604</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">32.0725 -31.7157 -0.3568 19.4391 -7.0403 6.9604</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.3785 -77.6279 -46.0556 -16.7594 -65.0992 -2.3061 -5.4633 -21.9230 -16.7921 10.5208</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6549.4310 -2269.1984 -305.6595 702.0739 -37.3634 549.9581 318.0059 132.3496 229.3001 -2052.5548 -1365.8806 -389.4551 163.4860 4.7866 117.4670</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">-986.9342076</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.464E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.814E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">23.8451004,-23.5798156,-0.2652848,14.4525247,-5.2342555,5.1749174</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H12N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8605544 -1.2998116 0.3301328</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="-5.00201304"
                        y3="1.98132819"
                        z3="-0.24965911">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000035997 -0.000016213 0.000011748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002074 0.000001171 0.000002588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000029208 0.000038230 -0.000016718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000065469 0.000004706 -0.000010923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013249 -0.000030611 0.000010701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000015232 -0.000010925 0.000011453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000098025 -0.000032666 0.000023947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000995 0.000018691 -0.000017673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027239 -0.000016690 0.000014952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008087 -0.000002666 0.000010736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016148 -0.000000137 -0.000007588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000018564 0.000007981 -0.000007644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000053921 0.000007451 -0.000006478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013813 0.000000218 -0.000001991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004211 -0.000022541 -0.000002474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014210 0.000018136 -0.000006785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006877 -0.000007032 0.000010423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014003 0.000002435 0.000002925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000505 0.000037040 -0.000023586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001698 0.000001057 0.000011547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003705 -0.000000641 0.000000978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000644 -0.000000338 0.000002383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002166 -0.000000969 -0.000004340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001411 0.000002425 -0.000002149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003789 0.000000400 -0.000001000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000485 0.000001071 0.000000821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005818 -0.000000572 -0.000000158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000472 0.000003163 -0.000000745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003576 -0.000004598 -0.000000010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001507 -0.000001172 -0.000003439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000947 -0.000001238 0.000001524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003071 0.000004832 -0.000003023</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.7894722"
                        y3="2.64577963"
                        z3="-0.27048397"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.5845169"
                        y3="-3.42191035"
                        z3="1.05916063"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.49732823"
                        y3="-2.29651223"
                        z3="0.58049634"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.64815431"
                        y3="2.48850199"
                        z3="-0.75555011"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.38743629"
                        y3="0.23294432"
                        z3="-0.11001406"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.19086633"
                        y3="-2.34151379"
                        z3="0.70789089"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.83357495"
                        y3="-0.22805168"
                        z3="0.71174956"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.44429309"
                        y3="0.32399345"
                        z3="0.40521386"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.77386698"
                        y3="0.7160083"
                        z3="-0.0735591"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.86731969"
                        y3="-0.16150103"
                        z3="0.37415342"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.29981615"
                        y3="-0.42036979"
                        z3="0.56999864"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.61812843"
                        y3="1.73468973"
                        z3="-0.0615856"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.00549388"
                        y3="-1.25181961"
                        z3="0.60015156"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.00224313"
                        y3="0.12132792"
                        z3="0.04461556"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.40310821"
                        y3="-1.13013952"
                        z3="0.44308423"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.2727636"
                        y3="1.08474879"
                        z3="-0.01710163"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.11085311"
                        y3="1.21642707"
                        z3="-0.1747918"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.14677728"
                        y3="1.3608098"
                        z3="-0.48986383"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.6422884"
                        y3="1.07406282"
                        z3="-0.54819678"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.95670388"
                        y3="-1.28193157"
                        z3="0.4111097"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.03956161"
                        y3="-0.15926054"
                        z3="1.79725123"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.01400241"
                        y3="0.33108198"
                        z3="-1.08034978"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.70041012"
                        y3="0.97731345"
                        z3="0.45880259"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.4907112"
                        y3="-1.44767505"
                        z3="0.92031525"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.38208165"
                        y3="-2.22926953"
                        z3="0.90354384"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.91872066"
                        y3="1.95113958"
                        z3="-0.18775028"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.54421178"
                        y3="2.17293758"
                        z3="-0.47114798"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.88797994"
                        y3="-0.65358866"
                        z3="0.09051981"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.02013206"
                        y3="0.72825861"
                        z3="0.43145276"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.16963883"
                        y3="1.99557179"
                        z3="-0.83214519"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.86601096"
                        y3="0.28701735"
                        z3="-1.29170966"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1494999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12N2O5/c1-8(16)14-11-3-2-9(7-12(11)15(18)19)6-10-4-5-20-13(10)17/h2-3,6-7,14H,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,8,10,12,14,19,11,9,15,16,13,6,7,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32OO1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;;s9s11;s1s2s9;s11;s6;s7s14s15;s11;s15s17;s5s6;s19;s8;s8;s10;s10;s12;s14;s17;s18;s6;s20;s20;s20;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255833</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H12N2O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.00201"
                        y3="1.98133"
                        z3="-0.24966"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.78947"
                        y3="2.64578"
                        z3="-0.27048"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.58452"
                        y3="-3.42191"
                        z3="1.05916"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.49733"
                        y3="-2.29651"
                        z3="0.5805"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.64815"
                        y3="2.4885"
                        z3="-0.75555"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.38744"
                        y3="0.23294"
                        z3="-0.11001"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.19087"
                        y3="-2.34151"
                        z3="0.70789"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.83358"
                        y3="-0.22805"
                        z3="0.71175"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.44429"
                        y3="0.32399"
                        z3="0.40521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.77387"
                        y3="0.71601"
                        z3="-0.07356"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.86732"
                        y3="-0.1615"
                        z3="0.37415"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.29982"
                        y3="-0.42037"
                        z3="0.5700"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.61813"
                        y3="1.73469"
                        z3="-0.06159"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.00549"
                        y3="-1.25182"
                        z3="0.60015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.00224"
                        y3="0.12133"
                        z3="0.04462"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.40311"
                        y3="-1.13014"
                        z3="0.44308"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.27276"
                        y3="1.08475"
                        z3="-0.0171"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.11085"
                        y3="1.21643"
                        z3="-0.17479"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.14678"
                        y3="1.36081"
                        z3="-0.48986"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.64229"
                        y3="1.07406"
                        z3="-0.5482"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.9567"
                        y3="-1.28193"
                        z3="0.41111"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.03956"
                        y3="-0.15926"
                        z3="1.79725"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.0140"
                        y3="0.33108"
                        z3="-1.08035"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.70041"
                        y3="0.97731"
                        z3="0.4588"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.49071"
                        y3="-1.44768"
                        z3="0.92032"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.38208"
                        y3="-2.22927"
                        z3="0.90354"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.91872"
                        y3="1.95114"
                        z3="-0.18775"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.54421"
                        y3="2.17294"
                        z3="-0.47115"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.88798"
                        y3="-0.65359"
                        z3="0.09052"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.02013"
                        y3="0.72826"
                        z3="0.43145"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.16964"
                        y3="1.99557"
                        z3="-0.83215"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.86601"
                        y3="0.28702"
                        z3="-1.29171"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C13H12N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1494999999998</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/C13H12N2O5/c1-8(16)14-11-3-2-9(7-12(11)15(18)19)6-10-4-5-20-13(10)17/h2-3,6-7,14H,4-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,8,10,12,14,19,11,9,15,16,13,6,7,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32OO1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;;s9s11;s1s2s9;s11;s6;s7s14s15;s11;s15s17;s5s6;s19;s8;s8;s10;s10;s12;s14;s17;s18;s6;s20;s20;s20;/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-28391.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=000255833-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">000255833</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000182 0.000042 0.053896 0.011228</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.473753e-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">1444.0660943903</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-5.002013"
                                 y3="1.981328"
                                 z3="-0.249659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.789472"
                                 y3="2.64578"
                                 z3="-0.270484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.584517"
                                 y3="-3.42191"
                                 z3="1.059161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.497328"
                                 y3="-2.296512"
                                 z3="0.580496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.648154"
                                 y3="2.488502"
                                 z3="-0.75555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.387436"
                                 y3="0.232944"
                                 z3="-0.110014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.190866"
                                 y3="-2.341514"
                                 z3="0.707891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.833575"
                                 y3="-0.228052"
                                 z3="0.71175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.444293"
                                 y3="0.323993"
                                 z3="0.405214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.773867"
                                 y3="0.716008"
                                 z3="-0.073559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.86732"
                                 y3="-0.161501"
                                 z3="0.374153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.299816"
                                 y3="-0.42037"
                                 z3="0.569999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.618128"
                                 y3="1.73469"
                                 z3="-0.061586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.005494"
                                 y3="-1.25182"
                                 z3="0.600152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.002243"
                                 y3="0.121328"
                                 z3="0.044616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.403108"
                                 y3="-1.13014"
                                 z3="0.443084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.272764"
                                 y3="1.084749"
                                 z3="-0.017102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.110853"
                                 y3="1.216427"
                                 z3="-0.174792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.146777"
                                 y3="1.36081"
                                 z3="-0.489864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.642288"
                                 y3="1.074063"
                                 z3="-0.548197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.956704"
                                 y3="-1.281932"
                                 z3="0.41111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.039562"
                                 y3="-0.159261"
                                 z3="1.797251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.014002"
                                 y3="0.331082"
                                 z3="-1.08035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.70041"
                                 y3="0.977313"
                                 z3="0.458803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.490711"
                                 y3="-1.447675"
                                 z3="0.920315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.382082"
                                 y3="-2.22927"
                                 z3="0.903544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.918721"
                                 y3="1.95114"
                                 z3="-0.18775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.544212"
                                 y3="2.172938"
                                 z3="-0.471148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.88798"
                                 y3="-0.653589"
                                 z3="0.09052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.020132"
                                 y3="0.728259"
                                 z3="0.431453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.169639"
                                 y3="1.995572"
                                 z3="-0.832145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.866011"
                                 y3="0.287017"
                                 z3="-1.29171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1494999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2O5/c1-8(16)14-11-3-2-9(7-12(11)15(18)19)6-10-4-5-20-13(10)17/h2-3,6-7,14H,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,8,10,12,14,19,11,9,15,16,13,6,7,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32OO1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;;s9s11;s1s2s9;s11;s6;s7s14s15;s11;s15s17;s5s6;s19;s8;s8;s10;s10;s12;s14;s17;s18;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.310253 0.000000 8.619186 7.597144 0.000000 9.551328 8.042032 2.270349 0.000000 8.679778 6.457790 6.518032 4.970325 0.000000 8.570834 6.633379 4.239746 2.624315 2.360558 0.000000 8.446382 7.115763 1.287752 1.313430 5.253037 2.954417 0.000000 2.415375 3.660881 7.177279 8.584853 9.026204 8.274831 7.335496 0.000000 2.366878 2.505205 6.304631 7.421851 7.505683 6.851735 6.241118 1.526048 0.000000 1.492583 3.559412 8.517701 9.770267 9.611521 9.174102 8.567151 1.546644 2.410356 0.000000 4.698568 3.462810 4.136545 4.863230 5.356141 4.300343 3.770456 3.981153 2.622491 5.004465 0.000000 3.707002 3.216745 4.933210 6.093185 6.752552 5.764900 4.886311 2.544998 1.375157 3.711408 1.468814 0.000000 1.418217 1.249157 7.410406 8.203205 7.338165 7.164881 7.138063 2.434690 1.496057 2.384338 3.369325 2.604060 0.000000 6.020843 4.874539 2.722736 3.644814 5.394155 3.761169 2.444359 4.947438 3.797660 6.142251 1.414806 2.450851 4.742128 0.000000 7.252986 5.425189 3.709223 2.892818 2.992123 1.398259 2.557558 6.877175 5.462221 7.799711 2.902237 4.367743 5.848315 2.486194 0.000000 7.154488 5.687221 2.380057 2.401055 4.423972 2.470116 1.469052 6.307310 5.060952 7.428604 2.469384 3.772470 5.802995 1.411666 1.443576 0.000000 4.819101 2.972346 4.991774 5.099377 4.229589 3.759158 4.281865 4.801632 3.288723 5.513737 1.435171 2.592105 3.408205 2.432691 2.471365 2.815324 0.000000 6.160991 4.155086 4.822983 4.313521 2.897128 2.480779 3.821584 6.181319 4.677841 6.903625 2.472488 3.855708 4.758642 2.813290 1.428971 2.444087 1.398786 0.000000 9.172955 7.057678 5.642612 3.865677 1.261310 1.411725 4.355159 9.198646 7.713657 9.950289 5.310850 6.771593 7.785689 5.016393 2.533971 3.821380 4.453320 3.055643 0.000000 10.687067 8.581491 6.266010 4.151575 2.453610 2.446189 5.015599 10.631400 9.167200 11.431626 6.689719 8.158475 9.296694 6.204989 3.809076 4.879733 5.938856 4.549022 1.523870 0.000000 3.329795 4.537443 6.912818 8.516380 9.466829 8.496534 7.231774 1.102818 2.205996 2.212334 4.240259 2.797604 3.333952 4.965889 7.108474 6.361704 5.265343 6.587892 9.522038 10.899982 0.000000 2.961988 4.148095 7.420787 8.884077 9.434185 8.649033 7.630729 1.107012 2.171678 2.192083 4.408267 3.013392 3.010448 5.298992 7.262057 6.654650 5.249933 6.603717 9.588031 11.005641 1.785677 0.000000 2.106533 4.051087 8.740706 10.006401 9.905413 9.451890 8.812516 2.217580 2.968224 1.104292 5.370899 4.133220 2.957737 6.447015 8.097514 7.711650 5.887302 7.236534 10.229880 11.692062 2.438062 3.077427 0.000000 2.096310 4.314056 9.399660 10.711050 10.528586 10.131252 9.493758 2.236506 3.321445 1.100078 5.943820 4.618561 3.216347 7.068109 8.754452 8.373088 6.446135 7.840564 10.895343 12.384087 2.854290 2.416953 1.804927 0.000000 4.408349 4.273597 4.530382 6.057443 7.482491 6.199893 4.770874 2.649527 2.076886 4.055666 2.141947 1.102052 3.516055 2.524263 4.838931 3.935785 3.494454 4.611720 7.343871 8.640681 2.523466 2.987586 4.424954 4.880074 0.000000 6.356318 5.562372 2.305237 3.893418 6.422832 4.615091 2.582816 4.884409 4.018037 6.220992 2.188922 2.657268 5.207346 1.094381 3.456599 2.146395 3.441259 3.906980 5.944815 7.022293 4.697564 5.174531 6.496904 7.099383 2.248886 0.000000 4.083873 1.997268 6.057281 6.175293 4.633304 4.636942 5.375740 4.569908 3.062308 5.011091 2.186694 2.847045 2.711008 3.425480 3.454596 3.909364 1.094082 2.158505 5.108721 6.629180 5.207369 5.037395 5.420628 5.898669 3.905241 4.353703 0.000000 6.552773 4.364019 5.800499 4.989649 2.146401 2.700272 4.710475 6.916659 5.391826 7.472282 3.461160 4.752450 5.197072 3.904395 2.164465 3.430168 2.166037 1.091119 2.726398 4.243547 7.414608 7.343764 7.803215 8.382608 5.596929 4.997982 2.489086 0.000000 9.278496 7.456844 3.729317 1.758375 3.262834 1.037641 2.471929 8.754001 7.403845 9.759816 4.789100 6.210725 7.878367 3.961225 2.039266 2.554602 4.510565 3.358539 2.112256 2.543686 8.872769 9.102653 10.019469 10.719584 6.481268 4.623549 5.474159 3.714562 0.000000 11.114035 9.043159 6.106767 3.941572 3.183349 2.733059 4.915608 10.899360 9.473091 11.804813 6.944923 8.400005 9.703198 6.334433 4.081843 4.977016 6.318926 4.970600 2.181377 1.105469 11.159400 11.178995 12.135225 12.723009 8.798189 7.068111 7.072944 4.789117 2.563554 0.000000 11.186836 9.000217 7.345032 5.249646 2.570357 3.371792 6.083803 11.331321 9.836306 12.035783 7.458345 8.918209 9.821517 7.112926 4.652815 5.840899 6.557320 5.160474 2.147568 1.099047 11.665471 11.713378 12.299319 12.974651 9.483076 7.986674 7.117729 4.642882 3.615983 1.795860 0.000000 11.048552 9.029067 6.133019 3.973718 3.170630 2.746391 4.941080 10.897719 9.463756 11.711306 6.950828 8.405182 9.672531 6.347663 4.091690 4.993531 6.320250 4.972206 2.179852 1.105579 11.067627 11.343384 11.881975 12.706524 8.816860 7.084455 7.072526 4.786227 2.589963 1.785424 1.795146 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H12N2O5</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="-5.196505"
                                 y3="-1.257694"
                                 z3="0.144366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.083808"
                                 y3="-2.14586"
                                 z3="-0.147084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.979855"
                                 y3="3.514883"
                                 z3="0.03151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.748102"
                                 y3="2.09131"
                                 z3="0.066589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.332618"
                                 y3="-2.861136"
                                 z3="-0.002512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.340015"
                                 y3="-0.500758"
                                 z3="0.025698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.45486"
                                 y3="2.317939"
                                 z3="0.031058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.776151"
                                 y3="1.100309"
                                 z3="-0.167341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.459798"
                                 y3="0.330644"
                                 z3="-0.106915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.808808"
                                 y3="0.084029"
                                 z3="0.373864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.842414"
                                 y3="0.4930"
                                 z3="-0.086943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.235618"
                                 y3="0.956936"
                                 z3="-0.121007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.797221"
                                 y3="-1.125552"
                                 z3="-0.045063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.153922"
                                 y3="1.496706"
                                 z3="-0.047377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.976347"
                                 y3="-0.194073"
                                 z3="-0.01281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.528714"
                                 y3="1.178344"
                                 z3="-0.010056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.398835"
                                 y3="-0.871878"
                                 z3="-0.094888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.960844"
                                 y3="-1.198353"
                                 z3="-0.05898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.961522"
                                 y3="-1.768304"
                                 z3="0.030672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.482002"
                                 y3="-1.680814"
                                 z3="0.082288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.760606"
                                 y3="2.031663"
                                 z3="0.423038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.013176"
                                 y3="1.367464"
                                 z3="-1.215159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.976786"
                                 y3="0.190584"
                                 z3="1.460091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.772252"
                                 y3="0.091629"
                                 z3="-0.157068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.305073"
                                 y3="2.056173"
                                 z3="-0.158029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.115794"
                                 y3="2.557318"
                                 z3="-0.042273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.143525"
                                 y3="-1.67227"
                                 z3="-0.137585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.278422"
                                 y3="-2.242197"
                                 z3="-0.06755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.942295"
                                 y3="0.34374"
                                 z3="0.05363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.878025"
                                 y3="-1.115102"
                                 z3="-0.78096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.896896"
                                 y3="-2.698415"
                                 z3="0.066317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.818301"
                                 y3="-1.168826"
                                 z3="1.002656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1494999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2O5/c1-8(16)14-11-3-2-9(7-12(11)15(18)19)6-10-4-5-20-13(10)17/h2-3,6-7,14H,4-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,8,10,12,14,19,11,9,15,16,13,6,7,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32OO1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;;s9s11;s1s2s9;s11;s6;s7s14s15;s11;s15s17;s5s6;s19;s8;s8;s10;s10;s12;s14;s17;s18;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6271305 0.1550682 0.1248812</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= 10440 NPrTT= 54412 LenC2= 8694 LenP2D= 28011.</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= 224 RedAO= T EigKep= 3.13D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 214 214 214 214 215 MxSgAt= 32 MxSgA2= 32.</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">-986.405316993561</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.522863111269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.882453882292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.158492938719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.635629827450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-984.190272288665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.968220650055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.855585486559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.665313197895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.384847514846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.470737971713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.878519370154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.493671855309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.927734633711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049215263556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.933110021777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005375388067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934183182010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001073160233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934247470422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064288412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934251283212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003812790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934218873035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032410176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934214627153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004245882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934219181170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004554017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934219320223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934219404910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934219428159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934219430709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934219430808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.934219430837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-986.934219431</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.825195218044e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.194694495661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.781174660036e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172198 IEndB=      172198 NGot=   939524096 MDV=   621819299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819299 LenY=   621768682</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=  25200 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523548 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=323237478.</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= 25200 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 1.23D+03 2.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 6.82D+02 8.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 1.63D+00 1.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 1.59D-03 3.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 3.14D-07 6.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 3.20D-11 1.24D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 7.87D-15 1.23D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 490 with 99 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 214.31 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">357.650 -6.094 204.881 0.767 0.693 80.392</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">696.136 4.808 522.806 5.037 5.681 124.695</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">PT2125.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T23:41:29.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.81535 -18.81476 -18.81282 -18.76942 -18.76577 -14.22691 -14.06222 -10.03956 -10.03321 -10.00420 -9.99259 -9.97648 -9.95279 -9.95243 -9.95027 -9.94822 -9.93829 -9.93232 -9.92933 -9.91789 -1.12221 -1.01376 -0.97904 -0.96588 -0.94747 -0.89305 -0.82302 -0.77813 -0.75368 -0.73199 -0.70098 -0.68469 -0.65400 -0.63835 -0.60052 -0.58070 -0.56629 -0.55110 -0.51569 -0.50381 -0.48463 -0.48295 -0.47376 -0.46520 -0.45604 -0.44754 -0.43902 -0.42709 -0.42070 -0.41166 -0.40033 -0.38702 -0.38286 -0.38175 -0.37761 -0.37557 -0.36812 -0.36628 -0.35300 -0.34663 -0.33655 -0.31410 -0.31118 -0.28480 -0.27594 -0.26977 -0.26464 -0.25920 -0.25692 -0.23566 -0.22682 -0.22044</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.15223 -0.12051 -0.06645 -0.05587 -0.02806 0.01890 0.02481 0.03833 0.06305 0.06603 0.07301 0.08281 0.09188 0.09415 0.11013 0.12590 0.12925 0.13056 0.14137 0.14413 0.14709 0.15593 0.16386 0.16650 0.17062 0.17555 0.18333 0.19724 0.20235 0.21274 0.22021 0.22732 0.23105 0.23316 0.23468 0.24553 0.24936 0.25360 0.25858 0.26334 0.27234 0.27560 0.28705 0.28975 0.29708 0.30170 0.30777 0.32139 0.32901 0.33324 0.33771 0.34200 0.34435 0.34876 0.36796 0.37334 0.37535 0.38073 0.38510 0.39281 0.39906 0.42301 0.43284 0.44259 0.45602 0.46632 0.47401 0.47802 0.49163 0.49892 0.51270 0.52177 0.54280 0.54561 0.54766 0.56212 0.57531 0.58305 0.60174 0.61657 0.62306 0.65447 0.66809 0.67119 0.68357 0.71630 0.72225 0.73198 0.74743 0.75175 0.75961 0.79638 0.80426 0.81718 0.82500 0.84404 0.87378 0.88769 0.89578 0.90706 0.91358 0.92282 0.94753 0.96169 0.97932 0.98260 1.01372 1.03893 1.04090 1.04743 1.06379 1.07701 1.09018 1.09332 1.10858 1.12721 1.15071 1.16942 1.21329 1.25580 1.28764 1.31594 1.35283 1.37695 1.38508 1.44552 1.44853 1.56532 1.64714 1.67135 1.73934 1.79318 22.25111 22.38562 22.44528 22.49098 22.51545 22.55310 22.57733 22.59810 22.61531 22.63835 22.70995 22.74719 22.76679 31.33063 31.48352 41.43988 41.48898 41.51677 41.54361 41.55865</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.215709 -0.241748 -0.194124 -0.258109 -0.234160 -0.429773 0.027561 -0.554129 0.166520 -0.302006 0.569185 -0.360460 0.162037 -0.589923 0.339385 0.173566 -0.398691 -0.341781 0.216717 -0.784900 0.247129 0.253390 0.231964 0.236163 0.224411 0.284614 0.327444 0.323312 0.361135 0.246349 0.267320 0.247310</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.215709 -0.241748 -0.194124 -0.258109 -0.234160 -0.068638 0.027561 -0.053610 0.166520 0.166121 0.569185 -0.136049 0.162037 -0.305309 0.339385 0.173566 -0.071247 -0.018469 0.216717 -0.023920</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.99392956e-01 1.42831230e+00 9.64165970e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.57650370e+02 -6.09382343e+00 2.04880751e+02 7.67318177e-01 6.92714907e-01 8.03918311e+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">-46.3284 -0.0008 -0.0008 -0.0007 2.6911 2.9817 6.4771 35.8500 37.0322</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,8,10,12,14,19,11,9,15,16,13,6,7,5,2,3,4,1/E:(18,19)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32OO1O1O1O1NNCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;;s8;s1s8;;s9s11;s1s2s9;s11;s6;s7s14s15;s11;s15s17;s5s6;s19;s8;s8;s10;s10;s12;s14;s17;s18;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
