<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270328</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.94112"
                        y3="-0.97085"
                        z3="-0.00369"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.41744"
                        y3="0.29598"
                        z3="0.16315"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.81955"
                        y3="-1.77985"
                        z3="0.07027"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.24635"
                        y3="0.91116"
                        z3="-0.26304"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.14835"
                        y3="1.07666"
                        z3="-0.04022"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.5711"
                        y3="-0.58445"
                        z3="0.10427"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.49353"
                        y3="0.1953"
                        z3="-0.08399"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.48376"
                        y3="0.60247"
                        z3="0.00406"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.01569"
                        y3="0.24074"
                        z3="-0.09404"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.33276"
                        y3="2.35771"
                        z3="-0.57558"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.65388"
                        y3="-1.0907"
                        z3="-0.62765"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.54094"
                        y3="0.8098"
                        z3="0.62596"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.50534"
                        y3="1.58505"
                        z3="0.07375"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.81841"
                        y3="-0.76775"
                        z3="-0.02727"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.16258"
                        y3="-0.17486"
                        z3="0.07129"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.83589"
                        y3="1.19317"
                        z3="0.10703"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.15114"
                        y3="-1.15234"
                        z3="0.00591"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.87278"
                        y3="-1.7518"
                        z3="-0.46556"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.75461"
                        y3="0.13361"
                        z3="0.76948"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.92584"
                        y3="-1.14269"
                        z3="0.22472"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.0335"
                        y3="2.09161"
                        z3="0.00548"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.16274"
                        y3="2.98004"
                        z3="0.31923"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.61482"
                        y3="2.6345"
                        z3="-1.36735"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.33646"
                        y3="2.6046"
                        z3="-0.97205"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.82733"
                        y3="-1.57804"
                        z3="-1.15053"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.41307"
                        y3="1.79124"
                        z3="1.07522"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.25881"
                        y3="2.64415"
                        z3="0.10269"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.0291"
                        y3="-1.53128"
                        z3="-0.07017"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.6394"
                        y3="1.93765"
                        z3="0.16079"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.42762"
                        y3="-2.21389"
                        z3="-0.01754"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.00022"
                        y3="-2.75155"
                        z3="-0.8819"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.57059"
                        y3="0.60475"
                        z3="1.31718"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.87394"
                        y3="-1.66374"
                        z3="0.3429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C14H13N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16809999999987</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/C14H13N3O3/c1-16(12-5-3-2-4-6-12)14(18)15-11-7-9-13(10-8-11)17(19)20/h2-10,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,20,18,19,11,12,13,14,16,17,8,7,15,9,5,4,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:33O1O1O1NNNC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;s5;s1s4s5;s4;s7;s7;s8;s8;s6;s13s15;s14s15;s11;s12;s18s19;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;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-31928.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=000270328.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270328</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 14 14 14 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 2 2 2 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="34">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 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 6 6 7 9 10 8 9 21 15 11 12 13 14 22 23 24 18 25 19 26 16 27 17 28 16 17 29 30 20 31 20 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2172 1.2227 1.2214 1.4491 1.4116 1.4824 1.4178 1.4341 1.0225 1.4672 1.4054 1.4067 1.4191 1.4108 1.1031 1.1041 1.1071 1.3961 1.0927 1.3967 1.0869 1.3875 1.0878 1.3875 1.099 1.407 1.4081 1.0967 1.0972 1.3987 1.0904 1.3982 1.0898 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 7 9 8 8 9 2 2 3 4 4 11 5 5 13 1 1 4 4 4 4 22 22 23 7 7 18 7 7 19 8 8 16 8 8 17 6 6 16 13 13 15 14 14 15 11 11 20 12 12 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">9 10 10 9 21 21 3 15 15 11 12 12 13 14 14 4 5 5 22 23 24 23 24 24 18 25 25 19 26 26 16 27 27 17 28 28 16 17 17 15 29 29 15 30 30 20 31 31 20 32 32 19 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">120.0607 117.2527 122.6502 124.8022 115.8752 119.282 124.422 117.6827 117.8952 120.1613 119.1693 120.6658 116.6153 123.199 120.1843 122.3463 121.8484 115.8048 111.7466 110.9725 110.241 109.8799 107.7235 106.0705 119.2105 120.4576 120.3159 119.1691 121.0288 119.7946 119.7331 120.8154 119.4514 119.7689 120.3478 119.8817 119.5887 119.7893 120.622 119.7813 120.8008 119.4179 119.9099 120.6437 119.4464 120.5576 119.4629 119.9795 120.5501 119.5339 119.9147 119.8399 120.0652 120.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">9 9 10 10 7 7 10 10 7 7 7 9 9 9 9 9 21 21 8 8 21 21 2 2 3 3 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 6 6 17 17 6 6 16 16 11 11 31 31 12 12 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">11 12 11 12 1 5 1 5 22 23 24 22 23 24 13 14 13 14 1 4 1 4 16 17 16 17 18 25 18 25 19 26 19 26 16 27 16 27 17 28 17 28 20 31 20 31 20 32 20 32 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 19 33 19 33 18 33 18 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-43.7575 136.9303 138.381 -40.9312 11.6383 -168.6028 -170.6197 9.1392 99.8642 -137.1125 -19.8985 -77.9375 45.0857 162.2997 -179.123 1.3185 -1.4665 178.975 5.6743 -174.086 -171.9082 8.3315 0.0359 -179.8876 -179.9189 0.1575 -178.7595 2.6893 0.5423 -178.0089 178.3937 -2.6032 -0.915 178.0881 -179.3834 0.6892 0.1893 -179.7382 179.3344 -1.1262 -0.209 179.3305 0.2394 -179.7305 178.7927 -1.1772 0.5118 -179.9147 -178.5039 1.0697 0.008 179.9949 179.9365 -0.0767 0.0316 179.9852 -179.5101 0.4435 179.8906 -0.0965 -0.1865 179.8264 -179.9103 0.1356 0.167 -179.7872 -0.6386 179.7547 179.3311 -0.2756 0.2569 179.8634 -179.3151 0.2915</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">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 55737 LenC2= 8840 LenP2D= 28578.</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= 226 RedAO= T EigKep= 4.40D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 12 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="93">0.00128 0.00802 0.00995 0.01041 0.01251 0.01344 0.01372 0.01451 0.01633 0.01781 0.01887 0.01923 0.02025 0.02034 0.02050 0.02088 0.02095 0.02106 0.02111 0.02115 0.02120 0.02123 0.02126 0.02151 0.02153 0.02163 0.05409 0.06967 0.07556 0.09755 0.15248 0.15833 0.15971 0.15998 0.15999 0.16000 0.16000 0.16001 0.16011 0.16021 0.16085 0.16180 0.16303 0.21260 0.21971 0.22019 0.22094 0.23317 0.23455 0.23830 0.24732 0.24984 0.25006 0.25023 0.25169 0.25727 0.30352 0.32870 0.33123 0.33317 0.33669 0.34013 0.34032 0.34096 0.34422 0.34696 0.34785 0.34870 0.35033 0.35152 0.35276 0.38182 0.38637 0.40027 0.40599 0.41441 0.41797 0.42104 0.43642 0.43879 0.44213 0.45045 0.45861 0.45906 0.46013 0.47721 0.50350 0.51385 0.54337 0.59892 0.72629 0.94481 0.96476</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.31160610D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00195772 0.00000179 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000132 0.00000008 0.00000008</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 R34 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 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">2.38918 2.44795 2.44513 2.73607 2.66576 2.79678 2.66860 2.67650 1.92893 2.78287 2.68091 2.68234 2.69832 2.69376 2.09665 2.09051 2.07791 2.66677 2.06165 2.66769 2.07065 2.64735 2.07380 2.65432 2.06028 2.67232 2.67049 2.06520 2.06599 2.67207 2.07032 2.67003 2.07036 2.06958 2.10279 2.05728 2.12239 2.22274 2.00134 2.05832 2.15992 2.06056 2.06270 2.12150 2.07590 2.08541 2.03817 2.16121 2.08380 2.15954 2.13850 1.98511 1.97265 1.93221 1.89804 1.91195 1.88177 1.86325 2.08937 2.09192 2.10179 2.09978 2.09849 2.08462 2.11029 2.09003 2.08286 2.08868 2.08091 2.11355 2.08021 2.08805 2.11492 2.07434 2.12423 2.08461 2.09433 2.10954 2.07932 2.11024 2.07891 2.09402 2.09950 2.08513 2.09846 2.08199 2.10071 2.10048 -0.74471 2.42621 2.43724 -0.67502 0.13392 -2.99868 -3.04956 0.10102 1.79691 -2.33395 -0.29213 -1.30384 0.84848 2.89030 -3.13005 0.01498 -0.03200 3.11303 0.08398 -3.06648 -3.01283 0.11990 0.00023 -3.13969 -3.14072 0.00254 -3.11159 0.04637 0.00052 -3.12471 3.10274 -0.06490 -0.01014 3.10541 -3.13388 0.00578 0.00443 -3.13910 3.13144 -0.01935 -0.00663 3.12577 0.00863 -3.13995 3.13376 -0.01482 0.01073 3.13810 -3.10502 0.02235 0.00050 3.14085 -3.13917 0.00118 0.00394 -3.14099 -3.12828 0.00997 3.14001 -0.00037 -0.00329 3.13952 3.14094 0.00264 0.00106 -3.13725 -0.00809 3.13736 3.14055 0.00282 -0.00162 3.13611 -3.12888 0.00886</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00005 0.00002 0.00003 0.00000 -0.00005 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00007 -0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00006 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00004 0.00000 -0.00005 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00007 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00008 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 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 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">0.00012 0.00020 0.00020 0.00003 -0.00004 -0.00003 -0.00003 -0.00009 0.00003 0.00003 -0.00008 -0.00008 -0.00006 0.00000 -0.00001 0.00004 -0.00001 -0.00009 0.00002 -0.00007 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00008 -0.00015 -0.00005 -0.00003 -0.00007 -0.00002 -0.00006 -0.00003 -0.00002 -0.00012 0.00011 0.00001 0.00020 -0.00001 -0.00019 -0.00017 0.00008 0.00009 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00023 0.00005 0.00019 -0.00007 0.00010 0.00005 -0.00011 -0.00003 0.00008 0.00000 0.00000 -0.00001 0.00001 -0.00007 0.00005 0.00006 -0.00008 0.00002 0.00001 -0.00003 0.00002 -0.00015 -0.00012 0.00027 -0.00020 0.00007 0.00012 -0.00015 0.00003 0.00012 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00125 -0.00127 -0.00114 -0.00116 -0.00111 -0.00110 -0.00122 -0.00121 0.00155 0.00142 0.00160 0.00166 0.00153 0.00171 0.00025 0.00033 0.00046 0.00054 -0.00041 -0.00042 -0.00063 -0.00064 -0.00008 -0.00009 -0.00017 -0.00017 -0.00004 -0.00014 -0.00002 -0.00011 0.00007 -0.00004 0.00005 -0.00006 0.00008 0.00008 0.00000 0.00000 -0.00006 -0.00007 0.00002 0.00001 -0.00001 0.00001 0.00008 0.00011 -0.00004 -0.00003 0.00007 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00007 -0.00001 0.00005 0.00001 -0.00004 0.00000 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">-0.00002 -0.00010 -0.00009 0.00000 -0.00010 -0.00002 -0.00002 -0.00006 0.00003 0.00018 -0.00012 -0.00005 -0.00002 -0.00005 0.00003 0.00002 0.00001 0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00023 0.00001 0.00022 -0.00003 0.00007 -0.00005 0.00007 -0.00003 -0.00004 -0.00017 -0.00001 0.00017 0.00001 -0.00011 0.00010 -0.00003 0.00019 -0.00016 0.00000 0.00008 -0.00005 -0.00004 -0.00011 0.00013 -0.00005 -0.00001 0.00006 -0.00009 -0.00009 0.00019 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00007 -0.00005 0.00011 -0.00005 0.00002 0.00003 -0.00008 0.00001 0.00007 -0.00007 0.00006 0.00001 -0.00004 0.00005 -0.00001 0.00009 -0.00005 -0.00004 -0.00116 -0.00087 -0.00134 -0.00104 -0.00013 -0.00028 0.00004 -0.00010 0.00136 0.00136 0.00153 0.00119 0.00120 0.00137 0.00028 0.00031 0.00026 0.00030 -0.00011 0.00004 -0.00009 0.00005 -0.00010 -0.00008 -0.00006 -0.00004 0.00014 0.00019 -0.00015 -0.00011 -0.00031 0.00000 -0.00002 0.00029 0.00008 0.00009 0.00005 0.00006 -0.00008 -0.00015 -0.00004 -0.00012 0.00015 0.00008 0.00011 0.00003 0.00019 0.00011 -0.00012 -0.00020 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00009 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00002 -0.00007 0.00009 0.00000 -0.00019 -0.00010 -0.00011 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">0.00010 0.00010 0.00011 0.00003 -0.00014 -0.00005 -0.00004 -0.00016 0.00006 0.00021 -0.00019 -0.00013 -0.00007 -0.00005 0.00003 0.00005 0.00000 -0.00007 0.00007 -0.00008 0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00009 -0.00016 -0.00005 -0.00003 -0.00006 -0.00003 -0.00002 -0.00004 -0.00002 -0.00035 0.00012 0.00023 0.00018 0.00007 -0.00024 -0.00009 0.00004 0.00005 -0.00020 0.00002 0.00017 -0.00001 -0.00009 0.00010 -0.00026 0.00023 0.00003 -0.00007 0.00017 0.00000 -0.00015 -0.00014 0.00020 -0.00005 -0.00001 0.00006 -0.00008 -0.00016 0.00024 0.00001 -0.00006 0.00006 -0.00001 -0.00003 0.00004 -0.00022 -0.00017 0.00039 -0.00025 0.00010 0.00015 -0.00024 0.00004 0.00020 -0.00009 0.00007 0.00001 -0.00008 0.00006 0.00002 0.00012 -0.00007 -0.00005 -0.00241 -0.00214 -0.00248 -0.00221 -0.00124 -0.00138 -0.00118 -0.00131 0.00291 0.00278 0.00313 0.00285 0.00273 0.00308 0.00053 0.00064 0.00072 0.00084 -0.00052 -0.00038 -0.00072 -0.00059 -0.00018 -0.00017 -0.00022 -0.00022 0.00010 0.00005 -0.00017 -0.00022 -0.00024 -0.00004 0.00003 0.00023 0.00016 0.00017 0.00005 0.00006 -0.00014 -0.00022 -0.00002 -0.00010 0.00014 0.00009 0.00019 0.00014 0.00015 0.00008 -0.00005 -0.00012 -0.00004 -0.00002 -0.00005 -0.00003 -0.00002 0.00000 0.00007 0.00009 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00004 0.00000 0.00008 0.00005 -0.00018 -0.00014 -0.00011 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.38928 2.44806 2.44524 2.73609 2.66562 2.79673 2.66855 2.67635 1.92899 2.78308 2.68072 2.68221 2.69824 2.69371 2.09667 2.09057 2.07792 2.66670 2.06172 2.66761 2.07065 2.64735 2.07379 2.65435 2.06033 2.67223 2.67033 2.06515 2.06596 2.67201 2.07029 2.67001 2.07032 2.06956 2.10244 2.05741 2.12261 2.22292 2.00141 2.05809 2.15983 2.06061 2.06275 2.12130 2.07592 2.08559 2.03817 2.16112 2.08390 2.15928 2.13873 1.98514 1.97258 1.93238 1.89804 1.91180 1.88163 1.86345 2.08932 2.09191 2.10184 2.09971 2.09833 2.08487 2.11029 2.08997 2.08292 2.08867 2.08089 2.11359 2.07999 2.08788 2.11531 2.07409 2.12433 2.08476 2.09409 2.10958 2.07951 2.11015 2.07898 2.09403 2.09942 2.08519 2.09848 2.08211 2.10064 2.10043 -0.74712 2.42407 2.43476 -0.67723 0.13268 -3.00006 -3.05073 0.09971 1.79982 -2.33117 -0.28900 -1.30099 0.85121 2.89337 -3.12953 0.01563 -0.03128 3.11387 0.08346 -3.06686 -3.01355 0.11931 0.00005 -3.13986 -3.14095 0.00233 -3.11149 0.04643 0.00035 -3.12493 3.10250 -0.06494 -0.01011 3.10564 -3.13372 0.00595 0.00448 -3.13904 3.13130 -0.01957 -0.00665 3.12567 0.00877 -3.13986 3.13395 -0.01468 0.01088 3.13817 -3.10507 0.02223 0.00046 3.14083 -3.13922 0.00115 0.00392 -3.14099 -3.12821 0.01006 3.14002 -0.00039 -0.00329 3.13950 3.14097 0.00264 0.00109 -3.13724 -0.00805 3.13736 3.14064 0.00286 -0.00180 3.13597 -3.12899 0.00879</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">0.000077 0.000021 0.007195 0.001958</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">-1.969071e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 6 6 7 9 10 8 9 21 15 11 12 13 14 22 23 24 18 25 19 26 16 27 17 28 16 17 29 30 20 31 20 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2643 1.2954 1.2939 1.4479 1.4107 1.48 1.4122 1.4163 1.0207 1.4726 1.4187 1.4194 1.4279 1.4255 1.1095 1.1063 1.0996 1.4112 1.091 1.4117 1.0957 1.4009 1.0974 1.4046 1.0903 1.4141 1.4132 1.0929 1.0933 1.414 1.0956 1.4129 1.0956 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 7 9 8 8 9 2 2 3 4 4 11 5 5 13 1 1 4 4 4 4 22 22 23 7 7 18 7 7 19 8 8 16 8 8 17 6 6 16 13 13 15 14 14 15 11 11 20 12 12 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">9 10 10 9 21 21 3 15 15 11 12 12 13 14 14 4 5 5 22 23 24 23 24 24 18 25 25 19 26 26 16 27 27 17 28 28 16 17 17 15 29 29 15 30 30 20 31 31 20 32 32 19 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">120.4809 117.8737 121.6037 127.3537 114.6686 117.9333 123.7542 118.0617 118.1841 121.5532 118.9404 119.4854 116.7787 123.8282 119.3929 123.7325 122.5269 113.7385 113.0247 110.7077 108.7495 109.5467 107.8174 106.7561 119.7119 119.858 120.4234 120.3087 120.2344 119.4402 120.9105 119.7501 119.3392 119.6725 119.2276 121.0977 119.1873 119.6367 121.176 118.8509 121.7094 119.4396 119.9961 120.8676 119.1361 120.9079 119.1126 119.9782 120.2924 119.4694 120.2331 119.2893 120.3618 120.3486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">9 9 10 10 7 7 10 10 7 7 7 9 9 9 9 9 21 21 8 8 21 21 2 2 3 3 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 6 6 17 17 6 6 16 16 11 11 31 31 12 12 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">11 12 11 12 1 5 1 5 22 23 24 22 23 24 13 14 13 14 1 4 1 4 16 17 16 17 18 25 18 25 19 26 19 26 16 27 16 27 17 28 17 28 20 31 20 31 20 32 20 32 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 19 33 19 33 18 33 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-42.6688 139.0117 139.6436 -38.676 7.6733 -171.812 -174.7268 5.7879 102.9556 -133.7257 -16.738 -74.7046 48.6142 165.6018 -179.3389 0.8584 -1.8337 178.3636 4.8116 -175.6962 -172.6223 6.87 0.0131 -179.8908 -179.9502 0.1458 -178.2809 2.6569 0.0297 -179.0325 177.774 -3.7184 -0.5809 177.9266 -179.5581 0.3312 0.2538 -179.857 179.418 -1.1087 -0.3798 179.0935 0.4945 -179.906 179.5513 -0.8492 0.6149 179.7997 -177.9045 1.2803 0.0285 179.9572 -179.8612 0.0675 0.2258 -179.9657 -179.2374 0.5711 179.9093 -0.0211 -0.1883 179.8813 179.9628 0.151 0.0608 -179.751 -0.4636 179.7573 179.9405 0.1613 -0.093 179.6861 -179.2716</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="-0.941124"
                                 y3="-0.970845"
                                 z3="-0.003685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.41744"
                                 y3="0.295979"
                                 z3="0.163153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.819546"
                                 y3="-1.779845"
                                 z3="0.070274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.246346"
                                 y3="0.911163"
                                 z3="-0.26304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.148352"
                                 y3="1.076659"
                                 z3="-0.040224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.571096"
                                 y3="-0.584447"
                                 z3="0.104266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.493528"
                                 y3="0.195295"
                                 z3="-0.083987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.483761"
                                 y3="0.602471"
                                 z3="0.004056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.015689"
                                 y3="0.24074"
                                 z3="-0.094036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.332761"
                                 y3="2.357705"
                                 z3="-0.575577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.653879"
                                 y3="-1.090703"
                                 z3="-0.627651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.540937"
                                 y3="0.8098"
                                 z3="0.625958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.505339"
                                 y3="1.585045"
                                 z3="0.073749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.818411"
                                 y3="-0.76775"
                                 z3="-0.027274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.162578"
                                 y3="-0.174858"
                                 z3="0.071292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.835887"
                                 y3="1.193173"
                                 z3="0.107031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.151138"
                                 y3="-1.152339"
                                 z3="0.005908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.872779"
                                 y3="-1.751801"
                                 z3="-0.465563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.754612"
                                 y3="0.133611"
                                 z3="0.769477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.925842"
                                 y3="-1.142688"
                                 z3="0.224722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.033496"
                                 y3="2.091613"
                                 z3="0.005478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.162739"
                                 y3="2.980044"
                                 z3="0.319225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.614818"
                                 y3="2.634499"
                                 z3="-1.36735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.336461"
                                 y3="2.604595"
                                 z3="-0.972051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.827333"
                                 y3="-1.578042"
                                 z3="-1.150534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.413068"
                                 y3="1.791242"
                                 z3="1.075223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.258808"
                                 y3="2.644153"
                                 z3="0.102694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.029095"
                                 y3="-1.531284"
                                 z3="-0.070165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.639398"
                                 y3="1.937651"
                                 z3="0.160788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.427623"
                                 y3="-2.213895"
                                 z3="-0.017536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.000218"
                                 y3="-2.751546"
                                 z3="-0.881899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.570588"
                                 y3="0.604749"
                                 z3="1.317176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.873945"
                                 y3="-1.663743"
                                 z3="0.342902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16809999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O3/c1-16(12-5-3-2-4-6-12)14(18)15-11-7-9-13(10-8-11)17(19)20/h2-10,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,20,18,19,11,12,13,14,16,17,8,7,15,9,5,4,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:33O1O1O1NNNC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;s5;s1s4s5;s4;s7;s7;s8;s8;s6;s13s15;s14s15;s11;s12;s18s19;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.468677 0.000000 6.809303 2.162209 0.000000 2.304956 8.696050 8.509479 0.000000 2.319605 6.320782 6.350926 2.410729 0.000000 6.524566 1.222667 1.221417 7.967695 5.673297 0.000000 2.807329 9.914560 9.521466 1.449134 3.747267 9.100046 0.000000 2.890580 4.945749 4.947610 3.752376 1.417791 4.257361 4.994692 0.000000 1.217235 7.437782 7.129530 1.411576 1.434102 6.641234 2.478276 2.527394 0.000000 3.652802 9.020114 9.164963 1.482441 2.843168 8.461052 2.503010 4.240597 2.539311 0.000000 2.786169 10.197045 9.524064 2.474178 4.415823 9.267802 1.405373 5.446213 3.002921 3.693181 0.000000 4.065194 10.980174 10.693674 2.462872 4.743885 10.221022 1.406664 6.060259 3.642745 2.952243 2.443424 0.000000 4.291466 4.119978 4.722972 4.811035 2.413884 3.755861 6.159764 1.419130 3.772658 4.942250 6.751856 7.110270 0.000000 2.767099 4.724283 4.128309 4.404155 2.488194 3.759461 5.398830 1.410843 3.008925 5.225068 5.514591 6.584579 2.453104 0.000000 5.165945 2.305326 2.306844 6.508881 4.206274 1.467233 7.666621 2.790129 5.197548 7.001553 7.900905 8.776581 2.417376 2.419991 0.000000 5.245481 2.733592 3.574226 6.100003 3.692313 2.484128 7.399498 2.427350 4.948267 6.314611 7.864632 8.401633 1.387454 2.816641 1.406952 0.000000 4.096296 3.576462 2.741953 5.784739 3.739958 2.487644 6.780545 2.420642 4.394668 6.536947 6.834724 7.962567 2.813349 1.387505 1.408103 2.445513 0.000000 4.034989 11.491637 10.705780 3.745737 5.778655 10.524350 2.416426 6.794758 4.357223 4.832374 1.396080 2.804164 8.115542 6.777350 9.187635 9.210950 8.060080 0.000000 4.998727 12.188226 11.752078 3.738798 6.032407 11.367927 2.417583 7.293815 4.818145 4.297072 2.804281 1.396723 8.415313 7.667982 9.946521 9.671565 9.030453 2.420275 0.000000 4.992906 12.426993 11.763671 4.242040 6.472367 11.511113 2.793144 7.615543 5.111270 5.079711 2.427150 2.427172 8.862738 7.757418 10.135899 10.038000 9.079622 1.398733 1.398219 0.000000 3.213817 6.633544 6.962095 2.581326 1.022454 6.151103 4.005487 2.078657 2.129888 2.451041 4.911692 4.790979 2.524139 3.370898 4.710684 3.908412 4.499213 6.250220 6.157894 6.783987 0.000000 4.148028 8.991554 9.297064 2.150882 3.015497 8.518451 3.112620 4.364533 2.998382 1.103125 4.437460 3.234172 4.878241 5.478647 7.072801 6.262703 6.738846 5.509135 4.605047 5.582723 2.389811 0.000000 3.913049 8.504604 8.764871 2.142012 2.701277 8.010283 3.335609 3.951086 2.776755 1.104066 4.310691 3.983086 4.489300 5.015791 6.583349 5.827641 6.240218 5.537794 5.287567 5.948677 2.212763 1.806697 0.000000 4.411252 10.087467 10.205010 2.135125 3.917501 9.522238 2.572558 5.309974 3.427055 1.107050 3.724861 2.688063 6.021612 6.232016 8.065328 7.389121 7.560417 4.647041 3.871193 4.709489 3.546170 1.784931 1.766695 0.000000 2.289484 9.523841 8.734965 2.705796 4.139436 8.549583 2.173951 4.967217 2.776006 4.008152 1.092742 3.434261 6.319919 4.847806 7.233301 7.325272 6.104154 2.164076 3.896814 3.417839 4.794484 4.835083 4.388930 4.217288 0.000000 4.565913 10.971216 10.884345 2.694470 4.749885 10.308743 2.176320 6.110087 3.913235 2.715455 3.432456 1.086931 6.993556 6.826073 8.855232 8.327085 8.186899 3.890824 2.154289 3.408780 4.583286 2.654951 3.808864 2.451929 4.338274 0.000000 4.828985 4.776170 5.679055 4.840809 2.632772 4.625485 6.254688 2.186068 4.066624 4.650227 7.031530 7.062237 1.087807 3.442662 3.401786 2.143021 3.901150 8.396836 8.423914 9.019066 2.294943 4.439571 4.143199 5.697690 6.728027 6.796116 0.000000 2.049457 5.694523 4.798951 4.090387 2.752812 4.642919 4.841011 2.182920 2.705879 5.165438 4.736576 6.081983 3.451306 1.099019 3.417399 3.915628 2.156955 5.919213 7.035308 6.972024 3.757968 5.539992 5.101638 6.080869 4.005174 6.478289 4.356185 0.000000 6.295127 2.420026 3.901374 6.974724 4.577249 2.689281 8.321070 3.430061 5.909691 7.023509 8.864029 9.261046 2.164744 3.913123 2.167501 1.096707 3.433212 10.221834 10.566954 11.005311 4.611091 6.883368 6.475803 8.083469 8.356538 9.099713 2.483894 5.012099 0.000000 4.542171 3.907828 2.432572 6.482298 4.645630 2.695258 7.328775 3.422131 5.076821 7.375158 7.195934 8.547208 3.910356 2.163560 2.169267 3.433702 1.097221 8.325319 9.510185 9.417722 5.482520 7.638230 7.124264 8.359532 6.388464 8.871960 4.998121 2.494326 4.328456 0.000000 4.518672 11.863493 10.904959 4.624093 6.470807 10.836121 3.404504 7.353661 5.044896 5.771794 2.153061 3.894580 8.720818 7.152589 9.565810 9.727052 8.354057 1.090443 3.408854 2.160975 7.041442 6.507312 6.380131 5.609319 2.484091 4.981164 9.098156 6.204882 10.770235 8.489093 0.000000 5.993166 13.042852 12.678978 4.614113 6.870909 12.259928 3.405761 8.160688 5.742902 4.961305 3.894111 2.153906 9.213009 8.606196 10.833322 10.493113 9.965879 3.407938 1.089845 2.159326 6.895306 5.105592 5.990511 4.438414 4.986595 2.474106 9.142886 8.015144 11.348024 10.473320 4.308910 0.000000 5.983193 13.436284 12.696949 5.330289 7.547797 12.494033 3.881427 8.666129 6.175527 6.134982 3.411623 3.411959 9.929654 8.746250 11.139811 11.086844 10.043774 2.160101 2.159943 1.088285 7.869517 6.615193 7.004160 5.697509 4.314251 4.304548 10.100636 7.914936 12.064836 10.322543 2.488836 2.487427 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2245356 0.1166182 0.1080165</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-14.05725 -10.05053 -9.98208 -9.96134 -9.95937 -9.95761 -9.93305 -9.93152 -9.92845 -9.91690 -9.91681 -9.91435 -9.91072 -9.90949 -9.90862 -1.16045 -1.00738 -0.98915 -0.89380 -0.87726 -0.81143 -0.78805 -0.73729 -0.70774 -0.69606 -0.69221 -0.67103 -0.64125 -0.59492 -0.58305 -0.56153 -0.54400 -0.53229 -0.51798 -0.49685 -0.49155 -0.48062 -0.47835 -0.44628 -0.44484 -0.44088 -0.42048 -0.41621 -0.41033 -0.40814 -0.40224 -0.39858 -0.38734 -0.38238 -0.38063 -0.37038 -0.35892 -0.33975 -0.32850 -0.32480 -0.31601 -0.30002 -0.26592 -0.26236 -0.25265 -0.25106 -0.24259 -0.23268 -0.23071 -0.22195 -0.20571</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.11164 -0.05712 -0.05167 -0.04355 -0.03327 0.00299 0.02592 0.05680 0.06867 0.07859 0.08763 0.09216 0.09464 0.11215 0.12080 0.12688 0.13283 0.13454 0.13706 0.14278 0.15093 0.15849 0.16226 0.16387 0.17552 0.19100 0.19983 0.20646 0.21548 0.21930 0.22709 0.24610 0.24965 0.25619 0.26206 0.26491 0.26757 0.27562 0.27833 0.28522 0.28907 0.30326 0.31107 0.31897 0.32163 0.32729 0.33072 0.33799 0.34091 0.34873 0.35120 0.35656 0.36223 0.37146 0.37792 0.38144 0.38343 0.38730 0.39352 0.40010 0.41145 0.41548 0.42041 0.42370 0.42988 0.43881 0.44342 0.46243 0.46627 0.47111 0.47650 0.48085 0.49654 0.52701 0.52905 0.55803 0.56244 0.57184 0.57932 0.60226 0.60931 0.61347 0.61833 0.62868 0.63552 0.64253 0.64776 0.66348 0.67793 0.68766 0.69144 0.70628 0.71754 0.74528 0.76031 0.78611 0.79619 0.81821 0.83036 0.85380 0.88296 0.89463 0.89940 0.90803 0.91121 0.91888 0.93229 0.95495 0.97225 0.98133 0.98749 1.00560 1.02849 1.03457 1.05358 1.07500 1.07847 1.10313 1.12390 1.14825 1.18530 1.19948 1.23529 1.26844 1.29683 1.32140 1.32900 1.35872 1.43365 1.44962 1.47812 1.52163 1.57655 1.71112 1.81598 22.24741 22.31136 22.40754 22.51722 22.53515 22.54594 22.55190 22.55406 22.60972 22.63188 22.67539 22.70511 22.76816 22.78015 31.34881 31.48440 31.53050 41.48150 41.54672 41.60873</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  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="226">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">9.2320</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.2266 -102.3429 -117.2609</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2499 -1.9149 2.4407</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-26.2832 20.6005 5.6826 4.2499 -1.9149 2.4407</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-401.8689 15.7789 0.4482 -27.3214 37.5799 14.1822 13.5189 -3.3330 -5.9618 -9.6369</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12609.8906 -1028.4347 -223.9253 382.1617 -243.6035 77.9709 6.8762 -12.9683 -8.3140 -1952.4017 -1849.0319 -220.8939 51.8578 16.8692 -20.6536</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.96578"
                                 y3="-1.132074"
                                 z3="0.043069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.50458"
                                 y3="0.518624"
                                 z3="0.115734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.979873"
                                 y3="-1.703882"
                                 z3="0.111828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.233143"
                                 y3="0.841084"
                                 z3="-0.220872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.126322"
                                 y3="0.948072"
                                 z3="-0.059329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.648291"
                                 y3="-0.453253"
                                 z3="0.098798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.507627"
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                                 z3="-0.078629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.475111"
                                 y3="0.532431"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a9"
                                 x3="-1.026416"
                                 y3="0.125276"
                                 z3="-0.074631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="2.299916"
                                 z3="-0.470009">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-3.740955"
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                                 z3="-0.649597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.555527"
                                 y3="0.824107"
                                 z3="0.619554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="2.464986"
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                                 z3="0.0087">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.832817"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a15"
                                 x3="4.215787"
                                 y3="-0.113841"
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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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                                 x3="3.829554"
                                 y3="1.246431"
                                 z3="0.045881">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.25282"
                                 y3="-1.147976"
                                 z3="0.044799">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-5.009641"
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                                 id="a19"
                                 x3="-5.824091"
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                                 z3="-0.044079">
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                                 id="a22"
                                 x3="-1.997587"
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                                 z3="0.432551">
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                              </property>
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                           </atom>
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                                 y3="1.795727"
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                              </property>
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                                 x3="2.156335"
                                 y3="2.614303"
                                 z3="-0.006167">
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                           </atom>
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                              </property>
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.622078"
                                 y3="0.7321"
                                 z3="1.279708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.04066"
                                 y3="-1.532169"
                                 z3="0.260958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16809999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O3/c1-16(12-5-3-2-4-6-12)14(18)15-11-7-9-13(10-8-11)17(19)20/h2-10,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,20,18,19,11,12,13,14,16,17,8,7,15,9,5,4,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:33O1O1O1NNNC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;s5;s1s4s5;s4;s7;s7;s8;s8;s6;s13s15;s14s15;s11;s12;s18s19;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.650906 0.000000 6.969490 2.283608 0.000000 2.359921 8.750148 8.604718 0.000000 2.351634 6.395096 6.428547 2.367407 0.000000 6.649048 1.295400 1.293905 7.993403 5.699199 0.000000 2.858049 10.020197 9.672456 1.447865 3.716584 9.178750 0.000000 2.954928 5.031119 5.030845 3.726915 1.412160 4.289447 4.996418 0.000000 1.264302 7.543664 7.243526 1.410658 1.416345 6.701976 2.481598 2.535210 0.000000 3.698145 8.947516 9.165427 1.479995 2.759661 8.378282 2.508057 4.143315 2.523587 0.000000 2.860407 10.402147 9.768756 2.501735 4.419758 9.441798 1.418676 5.505133 3.036746 3.727005 0.000000 4.128590 11.075790 10.846343 2.469833 4.732437 10.296637 1.419433 6.070666 3.663998 2.950794 2.451477 0.000000 4.361833 4.173361 4.798590 4.758553 2.418682 3.768284 6.133382 1.427887 3.776108 4.790781 6.787898 7.085492 0.000000 2.866097 4.814873 4.188252 4.450848 2.503492 3.783954 5.485076 1.425476 3.065675 5.204894 5.670698 6.677581 2.463492 0.000000 5.280699 2.375184 2.375445 6.525370 4.226825 1.472631 7.729864 2.816818 5.249425 6.916720 8.050178 8.838937 2.423676 2.440215 0.000000 5.352805 2.773147 3.651379 6.082085 3.716721 2.489886 7.416920 2.461014 4.985174 6.186034 7.958807 8.415286 1.400918 2.847441 1.414131 0.000000 4.218631 3.654658 2.783944 5.841466 3.765535 2.494762 6.888625 2.446893 4.466240 6.509279 7.028273 8.074016 2.821728 1.404607 1.413162 2.462886 0.000000 4.123641 11.745489 11.007551 3.783871 5.802308 10.749767 2.447177 6.880923 4.409063 4.873262 1.411194 2.816783 8.177089 6.970040 9.380839 9.338320 8.300820 0.000000 5.089020 12.347931 11.975237 3.768254 6.047711 11.509458 2.455626 7.344196 4.866341 4.314114 2.830199 1.411682 8.428946 7.813204 10.067813 9.732949 9.204672 2.439369 0.000000 5.094659 12.661471 12.055734 4.287882 6.505547 11.722416 2.840743 7.701424 5.174645 5.120830 2.457805 2.449773 8.917860 7.947547 10.317893 10.153401 9.312438 1.413999 1.412919 0.000000 3.237813 6.672520 7.021902 2.496350 1.020744 6.151605 3.930923 2.058969 2.098197 2.301242 4.869593 4.733460 2.505924 3.374125 4.706969 3.904809 4.505783 6.222628 6.121287 6.763623 0.000000 4.176502 8.834025 9.214300 2.169304 2.923708 8.354015 3.159010 4.224323 2.979652 1.109499 4.499876 3.297199 4.677192 5.399451 6.914024 6.068507 6.638701 5.587069 4.681781 5.673429 2.249569 0.000000 3.969933 8.425641 8.765211 2.138233 2.630556 7.924880 3.321514 3.858465 2.772113 1.106252 4.323559 3.963325 4.334556 4.999492 6.496566 5.694693 6.212163 5.554312 5.280834 5.963522 2.069228 1.809997 0.000000 4.451663 10.015236 10.222566 2.108471 3.829129 9.448819 2.543958 5.215618 3.401427 1.099585 3.738135 2.619184 5.864085 6.226395 7.988712 7.256582 7.550423 4.660715 3.827171 4.707211 3.389129 1.785125 1.770385 0.000000 2.366939 9.765610 9.007717 2.735103 4.151404 8.756092 2.178067 5.045126 2.813202 4.046574 1.090980 3.440614 6.380526 5.025821 7.412605 7.449388 6.324927 2.177374 3.921137 3.446070 4.763409 4.888489 4.412220 4.246526 0.000000 4.618201 11.001930 10.978172 2.691879 4.727374 10.324580 2.186726 6.090334 3.923932 2.694248 3.447306 1.095739 6.933591 6.878685 8.864773 8.293521 8.246980 3.912103 2.171192 3.437600 4.519391 2.705634 3.779096 2.347702 4.350654 0.000000 4.877024 4.828454 5.768890 4.738978 2.626805 4.649159 6.169723 2.190501 4.041020 4.436112 7.003730 6.974626 1.097409 3.457864 3.418877 2.161815 3.919135 8.386527 8.366015 8.999441 2.261933 4.186526 3.920317 5.464880 6.727273 6.677778 0.000000 2.147372 5.787633 4.855690 4.168304 2.752993 4.670194 4.966392 2.176770 2.769919 5.188784 4.937541 6.213492 3.447948 1.090251 3.435962 3.937524 2.177951 6.159062 7.224018 7.207888 3.751875 5.504255 5.127651 6.126562 4.230131 6.566922 4.354044 0.000000 6.396330 2.429304 3.975339 6.938520 4.600798 2.690232 8.316294 3.461358 5.937670 6.868534 8.936116 9.248670 2.183193 3.939988 2.171012 1.092857 3.444805 10.324717 10.599188 11.093203 4.608233 6.663524 6.315630 7.916278 8.460773 9.039227 2.513188 5.030139 0.000000 4.675242 3.979126 2.440397 6.568808 4.673168 2.693363 7.478775 3.445933 5.164220 7.378925 7.442698 8.701228 3.914665 2.178048 2.167195 3.443197 1.093276 8.630863 9.738038 9.713596 5.491471 7.562674 7.125678 8.389599 6.663736 8.967776 5.012059 2.528653 4.330836 0.000000 4.605940 12.166149 11.254100 4.665035 6.501029 11.108214 3.435355 7.457894 5.099845 5.818072 2.167056 3.912328 8.804710 7.369981 9.797375 9.886077 8.631877 1.095565 3.434321 2.178937 7.020234 6.586197 6.401489 5.636412 2.496768 5.007615 9.107916 6.470326 10.905864 8.841473 0.000000 6.082609 13.179892 12.888255 4.639652 6.883354 12.383924 3.444130 8.202060 5.789120 4.968398 3.925732 2.171383 9.212913 8.741949 10.938844 10.536768 10.127848 3.436191 1.095586 2.180716 6.855588 5.175601 5.974345 4.378851 5.016645 2.489329 9.069548 8.195235 11.359706 10.689638 4.345689 0.000000 6.091939 13.700378 13.022519 5.383002 7.590771 12.735770 3.935916 8.766735 6.247470 6.182620 3.449138 3.443329 9.999524 8.955990 11.347199 11.221784 10.302915 2.182725 2.181610 1.095176 7.857353 6.713592 7.023937 5.703092 4.349895 4.342070 10.092041 8.171035 12.171327 10.651302 2.514992 2.517931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2629004 0.1133549 0.1053803</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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10731 NPrTT= 55737 LenC2= 8780 LenP2D= 28391.</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= 226 RedAO= T EigKep= 4.65D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33.</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">-929.482369150740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.510616617405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028247466666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.048689467214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.461927150191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.718216011180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.669526543965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.897408630799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179192619620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.908386695294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010978064494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.945936205344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037549510050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.957602859374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011666654030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959712028671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002109169297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959873708970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161680298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959886068255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012359285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959900569912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014501657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959913228538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012658626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959920070916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006842378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959911480571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008590345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959911080174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000400396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959911802898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000722724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959911781139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959911929913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959911938656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959911939142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959911939186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.959911939166</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">-929.959911939</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.265319712376e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.973601512138e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.715221773415e+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=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   402653184 MDV=    73478903</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478903 LenY=    73427386</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=  25651 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">-2.93185592e+00 2.12818961e+00 -2.59685738e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 7 7 7 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004383435 -0.065202245 0.007206349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065765695 0.071422814 0.004676918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017373484 -0.095861110 -0.002798961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870880 0.010386886 -0.002127878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009174787 -0.003153862 -0.001483494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066514720 0.020341120 -0.001422430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016371960 0.005176808 -0.002132834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014549804 0.011391803 -0.000610885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000809120 0.061150383 -0.006120140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000438405 -0.001259347 -0.000174634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006934018 -0.005743978 -0.005589337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002103679 0.003011202 -0.000493826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004191316 -0.002494541 0.000094548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012339121 -0.013275787 -0.000997534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012003156 0.001291486 -0.000230218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015485759 0.006085102 0.000811251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013977446 -0.008101550 -0.000052772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394914 -0.009224966 -0.003392884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008981862 0.005159536 0.005042861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009638052 -0.005397503 0.001433224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000773143 -0.001474096 -0.000186005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000901413 0.004229330 0.001819351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002241152 -0.000473860 0.000289156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002875948 -0.003577126 0.002470980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001502713 0.001926510 0.000244240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001576819 0.004989942 0.001959206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002536431 0.005275136 -0.000039694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004240211 0.006405986 0.000649927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000841485 -0.002163704 -0.000139402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021535 0.002643935 0.000045188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000453646 -0.003035760 -0.001561973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002945911 0.001743331 0.002141197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004293089 -0.002191874 0.000670503</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095861110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018670796</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">-929.979366399954</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979446871670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080471717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979446483198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000388472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979447160859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000677662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979447237242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979447370638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979447380245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979447380400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979447380430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979447380434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-929.979447380</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">9.255918117517e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.944089034044e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.701015624791e+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=335022710.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174556 IEndB=      174556 NGot=   402653184 MDV=    73478903</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478903 LenY=    73427386</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=  25651 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="226">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">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 V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.788785 -18.788520 -18.753317 -14.200398 -14.069399 -14.065596 -10.053886 -9.988916 -9.967993 -9.967335 -9.965241 -9.939597 -9.938900 -9.935078 -9.924766 -9.922138 -9.920019 -9.916503 -9.915549 -9.914276 -1.096993 -0.987290 -0.941309 -0.897846 -0.882443 -0.810835 -0.784311 -0.737923 -0.708247 -0.698049 -0.690800 -0.676159 -0.645360 -0.599638 -0.587346 -0.562277 -0.547208 -0.536982 -0.520649 -0.498355 -0.483497 -0.477434 -0.458101 -0.449338 -0.445764 -0.444076 -0.421289 -0.416155 -0.410338 -0.409123 -0.403736 -0.399829 -0.387640 -0.383693 -0.383491 -0.371106 -0.356954 -0.338287 -0.331933 -0.328822 -0.317269 -0.300998 -0.264352 -0.260534 -0.252464 -0.247637 -0.241408 -0.231488 -0.227775 -0.225054 -0.208766 -0.128270 -0.063906 -0.060023 -0.048693 -0.040479 -0.003745 0.022097 0.050298 0.060277 0.074656 0.080226 0.085441 0.086325 0.099521 0.108701 0.122177 0.126839 0.129093 0.132420 0.139863 0.145558 0.153349 0.156458 0.159338 0.163660 0.171106 0.187293 0.199777 0.204980 0.212547 0.219515 0.223053 0.244511 0.247187 0.250697 0.253789 0.260338 0.272625 0.274752 0.282464 0.285575 0.295890 0.309065 0.310562 0.319241 0.322090 0.326066 0.334565 0.337016 0.340091 0.345815 0.351525 0.356569 0.362418 0.367994 0.375915 0.378949 0.383724 0.384309 0.395936 0.404734 0.406649 0.410903 0.414930 0.423725 0.434329 0.437610 0.456457 0.459950 0.466747 0.468354 0.474905 0.491440 0.499174 0.529696 0.541973 0.550816 0.562778 0.573014 0.592610 0.596436 0.603078 0.607979 0.612071 0.621483 0.637195 0.639676 0.657754 0.669921 0.683372 0.687704 0.698528 0.702923 0.741776 0.753351 0.789589 0.790548 0.819785 0.834232 0.847073 0.878782 0.891080 0.894571 0.907206 0.913237 0.920644 0.933492 0.947545 0.970713 0.974228 0.988718 0.991924 1.024388 1.029974 1.055583 1.070650 1.080040 1.095211 1.119305 1.151905 1.180782 1.197670 1.238985 1.271874 1.283058 1.315663 1.328019 1.365072 1.431899 1.441358 1.473908 1.514039 1.551310 1.708954 1.755768 22.243782 22.307002 22.396451 22.513572 22.528255 22.536273 22.547686 22.548826 22.597756 22.621181 22.662504 22.691388 22.747730 22.760109 31.354304 31.478156 31.521637 41.459070 41.544101 41.566583</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.116919 29.117029 29.117115 22.046894 22.044545 22.046433 15.959464 15.957142 15.954493 15.957175 15.957317 15.954359 15.954566 15.954181 15.954112 15.954740 15.955925 15.955779 15.956144 15.954597 2.489629 2.306005 2.815469 2.214346 1.902357 1.627930 1.540023 1.857788 1.629917 1.615772 1.630331 1.696288 1.890331 1.614270 1.663983 1.495875 1.757273 1.609530 1.335795 1.565469 1.456624 2.151591 1.689477 1.128139 1.900613 1.449833 1.456189 1.703092 1.372277 1.479188 1.268815 1.236586 1.264306 1.526226 1.479566 2.069343 1.251193 1.082976 1.421890 1.442233 1.357823 1.487603 1.525493 1.871498 1.753637 2.359983 1.552881 1.949725 2.581243 1.774583 1.623971 2.447519 1.414000 1.777684 1.404589 1.745456 2.186912 1.344604 1.656513 2.081863 1.267133 1.891910 1.888365 1.588493 2.041215 1.467506 1.736633 1.625349 1.154366 1.188826 1.311926 1.601459 1.398508 1.869986 1.787470 1.800404 2.133269 1.735696 1.687957 1.355740 1.475883 1.326743 1.653776 1.682099 1.902123 1.666903 1.770800 1.552425 1.700647 1.301081 1.342749 1.461876 1.992972 1.538789 1.829847 1.536430 1.778216 1.574163 1.489493 1.945814 1.575962 1.689123 1.484517 1.816620 2.009009 1.732251 1.748150 1.554976 1.907379 1.748342 1.816868 2.227410 1.693411 2.273245 2.055337 1.810291 2.076813 2.051898 1.959093 2.009422 2.163533 1.630406 1.727135 2.248695 2.900545 2.034492 2.598908 2.199068 2.316388 2.139100 2.971745 2.380457 2.342256 2.542382 3.131330 2.368371 1.968004 2.053789 2.199886 2.408486 2.647780 2.480104 2.397338 2.731414 2.329979 2.621393 2.482629 2.641271 2.462978 2.418376 2.720312 2.668452 2.845382 2.826972 2.844037 2.728845 2.828049 2.784178 2.856616 2.860237 2.911516 2.913857 2.813227 2.978199 3.047167 2.756240 2.647282 2.761307 2.938999 2.618983 2.743038 2.580630 2.627813 2.745399 2.783028 2.781522 2.751119 3.293023 3.406398 3.612793 3.412818 3.065427 4.087339 4.855981 5.038026 5.357425 57.410292 57.408152 57.395036 57.396232 57.409372 57.408493 57.405873 57.406195 57.392292 57.391973 57.396227 57.398566 57.383231 57.381482 80.066833 80.070433 80.071094 105.852001 105.845486 105.838531</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.255918117517D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3494.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T05:11:25.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O N N N C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.249179 -0.199841 -0.193811 -0.286805 -0.524328 0.032434 0.446788 0.502222 0.263374 -0.694635 -0.323449 -0.375794 -0.438105 -0.284957 0.353435 -0.353371 -0.384450 -0.228985 -0.221145 -0.248070 0.325174 0.231241 0.243969 0.266789 0.278868 0.245178 0.234246 0.318701 0.281619 0.282777 0.233813 0.231108 0.235189</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-14.06560 -10.05389 -9.98892 -9.96799 -9.96733 -9.96524 -9.93960 -9.93890 -9.93508 -9.92477 -9.92214 -9.92002 -9.91650 -9.91555 -9.91428 -1.09699 -0.98729 -0.94131 -0.89785 -0.88244 -0.81083 -0.78431 -0.73792 -0.70825 -0.69805 -0.69080 -0.67616 -0.64536 -0.59964 -0.58735 -0.56228 -0.54721 -0.53698 -0.52065 -0.49836 -0.48350 -0.47743 -0.45810 -0.44934 -0.44576 -0.44408 -0.42129 -0.41615 -0.41034 -0.40912 -0.40374 -0.39983 -0.38764 -0.38369 -0.38349 -0.37111 -0.35695 -0.33829 -0.33193 -0.32882 -0.31727 -0.30100 -0.26435 -0.26053 -0.25246 -0.24764 -0.24141 -0.23149 -0.22778 -0.22505 -0.20877</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.12827 -0.06391 -0.06002 -0.04869 -0.04048 -0.00374 0.02210 0.05030 0.06028 0.07466 0.08023 0.08544 0.08633 0.09952 0.10870 0.12218 0.12684 0.12909 0.13242 0.13986 0.14556 0.15335 0.15646 0.15934 0.16366 0.17111 0.18729 0.19978 0.20498 0.21255 0.21951 0.22305 0.24451 0.24719 0.25070 0.25379 0.26034 0.27262 0.27475 0.28246 0.28557 0.29589 0.30907 0.31056 0.31924 0.32209 0.32607 0.33457 0.33702 0.34009 0.34581 0.35152 0.35657 0.36242 0.36799 0.37592 0.37895 0.38372 0.38431 0.39594 0.40473 0.40665 0.41090 0.41493 0.42373 0.43433 0.43761 0.45646 0.45995 0.46675 0.46835 0.47491 0.49144 0.49917 0.52970 0.54197 0.55082 0.56278 0.57301 0.59261 0.59644 0.60308 0.60798 0.61207 0.62148 0.63719 0.63968 0.65775 0.66992 0.68337 0.68770 0.69853 0.70292 0.74178 0.75335 0.78959 0.79055 0.81978 0.83423 0.84707 0.87878 0.89108 0.89457 0.90721 0.91324 0.92064 0.93349 0.94755 0.97071 0.97423 0.98872 0.99192 1.02439 1.02997 1.05558 1.07065 1.08004 1.09521 1.11930 1.15191 1.18078 1.19767 1.23899 1.27187 1.28306 1.31566 1.32802 1.36507 1.43190 1.44136 1.47391 1.51404 1.55131 1.70895 1.75577 22.24378 22.30700 22.39645 22.51357 22.52825 22.53627 22.54769 22.54883 22.59776 22.62118 22.66250 22.69139 22.74773 22.76011 31.35430 31.47816 31.52164 41.45907 41.54410 41.56658</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">33  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="226">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13250 0.85920 0.97079 0.86304 1.30198 1.01699 1.06989 0.43638 0.21961 0.40321 1.13276 0.85884 0.98988 0.92974 1.15852 1.08133 1.04754 0.34361 0.30228 0.37845 1.13276 0.85883 0.99048 0.92971 1.34268 0.89868 1.04542 0.44088 0.20159 0.37597 1.15913 0.83112 0.81043 0.74060 0.94875 0.94585 1.19450 0.12389 0.07412 0.45089 1.15910 0.83115 0.81759 0.76474 0.96214 0.98738 1.17963 0.13678 0.17687 0.49318 1.15966 0.83047 0.89388 0.64722 1.00200 0.94433 0.96288 0.16965 0.05496 0.31564 1.17441 0.81410 0.76312 0.32869 0.80918 0.90608 0.84738 -0.08911 -0.08160 0.07902 1.17443 0.81407 0.77084 0.31536 0.82357 0.95305 0.78100 -0.09710 -0.22439 0.19029 1.17446 0.81435 0.78939 0.14470 0.84133 0.86146 0.79390 0.12204 0.04487 0.15483 1.17424 0.81436 0.73056 0.73735 0.97729 0.77173 0.94390 0.26565 0.08529 0.20172 1.17438 0.81406 0.75652 0.53639 0.93044 0.88454 0.79980 0.09535 0.10531 0.22318 1.17436 0.81409 0.75029 0.54156 0.90538 0.90736 0.81078 0.04327 0.20986 0.21560 1.17432 0.81411 0.74535 0.56493 0.91372 0.91924 0.79957 0.09371 0.13703 0.26537 1.17434 0.81407 0.75139 0.56323 0.94492 0.91865 0.76549 0.04493 0.09067 0.23165 1.17436 0.81403 0.76565 0.35751 0.78338 0.94277 0.85879 -0.07922 -0.23702 0.22875 1.17439 0.81405 0.75605 0.55230 0.94406 0.92925 0.74038 0.12071 0.10645 0.21219 1.17439 0.81401 0.75519 0.57823 0.92059 0.95798 0.73196 0.07836 0.13718 0.21769 1.17442 0.81413 0.75619 0.53186 0.89808 0.90593 0.79950 -0.01600 0.16671 0.18960 1.17441 0.81414 0.75513 0.52759 0.91008 0.88893 0.80568 0.09453 0.04094 0.20864 1.17441 0.81418 0.75524 0.53322 0.92172 0.88333 0.79988 0.13498 0.05613 0.17273 0.49784 0.17016 0.51032 0.25595 0.51058 0.24580 0.50888 0.21829 0.51070 0.21166 0.51691 0.24429 0.51460 0.25946 0.50295 0.17724 0.50674 0.20709 0.50645 0.20782 0.51536 0.25424 0.51579 0.25571 0.51538 0.25196</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O N N N C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.273598 -0.222960 -0.216999 -0.279283 -0.508557 0.019308 0.448726 0.498889 0.258645 -0.702083 -0.319964 -0.372543 -0.427354 -0.299336 0.390994 -0.349824 -0.365572 -0.220413 -0.220080 -0.245822 0.331997 0.233734 0.243612 0.272834 0.277640 0.238798 0.225935 0.319809 0.286166 0.285734 0.230398 0.228499 0.232668</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">-3.15084983e+00 2.18457107e+00 -2.90106999e-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">-8.0087 5.5526 -0.7374</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.7731</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.2673 -103.1817 -117.9174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0218 -1.8489 2.7869</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-28.4785 21.6071 6.8714 3.0218 -1.8489 2.7869</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-455.7341 13.8601 1.5025 -25.2072 30.0507 12.5084 12.5358 -3.5833 -6.2436 -12.8340</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13165.2898 -1003.5221 -218.8409 327.3266 -238.8100 25.8228 1.4819 -16.1036 -12.0013 -2002.0437 -1917.4275 -215.3995 68.3386 14.4019 -29.3253</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">-929.9794474</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.577E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.642E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-21.1730595,16.0643458,5.1087137,2.2466453,-1.3745975,2.0720126</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H13N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.1508498 2.1845711 -0.290107</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.96577994"
                        y3="-1.13207385"
                        z3="0.04306949">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000044485 -0.000052325 -0.000000235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000030726 -0.000001657 0.000000793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000027052 -0.000033550 0.000000991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000047848 -0.000014100 -0.000001417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005259 -0.000088176 -0.000015796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000041549 0.000019090 -0.000007536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000069094 -0.000076654 0.000007972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000062487 0.000023184 0.000006622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016125 0.000136065 0.000021263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010216 -0.000030679 -0.000071186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015818 0.000058640 0.000017089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000021663 -0.000019818 0.000015295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000020023 -0.000033373 0.000002550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005549 0.000041665 -0.000015847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000188228 0.000015916 -0.000003364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000081314 0.000011901 0.000001982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000089993 -0.000031436 0.000001124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011669 0.000020891 0.000012293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000019451 0.000010696 -0.000007582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000051048 0.000010269 -0.000015776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000025851 0.000020471 0.000011224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007438 0.000016866 0.000006375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013223 0.000003909 0.000020148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000017642 0.000008698 0.000032870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011712 0.000002138 -0.000009716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000021157 -0.000000732 -0.000013489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004323 -0.000014607 0.000001895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000017971 -0.000010672 0.000008213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008089 -0.000012536 0.000000511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011271 0.000002458 -0.000004527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002356 0.000013545 0.000004153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009265 -0.000004302 -0.000007673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010599 0.000008214 0.000000780</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="6.50458013"
                        y3="0.5186238"
                        z3="0.11573427"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.97987322"
                        y3="-1.70388234"
                        z3="0.11182822"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.23314266"
                        y3="0.84108384"
                        z3="-0.22087244"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.12632187"
                        y3="0.94807239"
                        z3="-0.0593293"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.64829134"
                        y3="-0.45325301"
                        z3="0.09879783"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.50762672"
                        y3="0.16894518"
                        z3="-0.07862925"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.47511138"
                        y3="0.53243084"
                        z3="-0.01236025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02641572"
                        y3="0.12527609"
                        z3="-0.07463062"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24424517"
                        y3="2.29991624"
                        z3="-0.4700092"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.74095456"
                        y3="-1.10862838"
                        z3="-0.64959696"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.5555266"
                        y3="0.8241068"
                        z3="0.6195544"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.46498615"
                        y3="1.56129739"
                        z3="0.00870046"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.88446283"
                        y3="-0.83281713"
                        z3="0.01027114"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.21578673"
                        y3="-0.11384052"
                        z3="0.06176486"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.82955444"
                        y3="1.24643101"
                        z3="0.04588137"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.25282039"
                        y3="-1.14797596"
                        z3="0.04479884"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.00964128"
                        y3="-1.7124348"
                        z3="-0.51798742"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.82409132"
                        y3="0.21560502"
                        z3="0.73495136"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.05836426"
                        y3="-1.05700194"
                        z3="0.16756444"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.00849225"
                        y3="1.95975985"
                        z3="-0.04407932"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.99758723"
                        y3="2.89618209"
                        z3="0.43255131"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.54792254"
                        y3="2.56226195"
                        z3="-1.2886076"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.25010454"
                        y3="2.59396468"
                        z3="-0.80297958"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.93526211"
                        y3="-1.62460027"
                        z3="-1.17387752"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.37906447"
                        y3="1.79572666"
                        z3="1.09437965"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.15633485"
                        y3="2.61430278"
                        z3="-0.00616731"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.12606345"
                        y3="-1.61606439"
                        z3="0.00915656"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.59809018"
                        y3="2.02324527"
                        z3="0.06164198"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.58855325"
                        y3="-2.18828349"
                        z3="0.0620301"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.17856983"
                        y3="-2.6999052"
                        z3="-0.96141602"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.62207811"
                        y3="0.73209965"
                        z3="1.2797081"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.04065992"
                        y3="-1.53216927"
                        z3="0.26095842"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16809999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13N3O3/c1-16(12-5-3-2-4-6-12)14(18)15-11-7-9-13(10-8-11)17(19)20/h2-10,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,20,18,19,11,12,13,14,16,17,8,7,15,9,5,4,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:33O1O1O1NNNC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;s5;s1s4s5;s4;s7;s7;s8;s8;s6;s13s15;s14s15;s11;s12;s18s19;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270328</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H13N3O3)]</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="-0.96578"
                        y3="-1.13207"
                        z3="0.04307"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.50458"
                        y3="0.51862"
                        z3="0.11573"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.97987"
                        y3="-1.70388"
                        z3="0.11183"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.23314"
                        y3="0.84108"
                        z3="-0.22087"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.12632"
                        y3="0.94807"
                        z3="-0.05933"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.64829"
                        y3="-0.45325"
                        z3="0.0988"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.50763"
                        y3="0.16895"
                        z3="-0.07863"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.47511"
                        y3="0.53243"
                        z3="-0.01236"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02642"
                        y3="0.12528"
                        z3="-0.07463"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24425"
                        y3="2.29992"
                        z3="-0.47001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.74096"
                        y3="-1.10863"
                        z3="-0.6496"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.55553"
                        y3="0.82411"
                        z3="0.61955"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.46499"
                        y3="1.5613"
                        z3="0.0087"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.88446"
                        y3="-0.83282"
                        z3="0.01027"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.21579"
                        y3="-0.11384"
                        z3="0.06177"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.82955"
                        y3="1.24643"
                        z3="0.04588"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.25282"
                        y3="-1.14798"
                        z3="0.0448"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.00964"
                        y3="-1.71244"
                        z3="-0.51799"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.82409"
                        y3="0.21561"
                        z3="0.73495"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.05836"
                        y3="-1.0570"
                        z3="0.16756"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.00849"
                        y3="1.95976"
                        z3="-0.04408"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.99759"
                        y3="2.89618"
                        z3="0.43255"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.54792"
                        y3="2.56226"
                        z3="-1.28861"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.25011"
                        y3="2.59397"
                        z3="-0.80298"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.93526"
                        y3="-1.6246"
                        z3="-1.17388"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.37906"
                        y3="1.79573"
                        z3="1.09438"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.15633"
                        y3="2.6143"
                        z3="-0.00617"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.12606"
                        y3="-1.61606"
                        z3="0.00916"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.59809"
                        y3="2.02325"
                        z3="0.06164"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.58855"
                        y3="-2.18828"
                        z3="0.06203"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.17857"
                        y3="-2.69991"
                        z3="-0.96142"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.62208"
                        y3="0.7321"
                        z3="1.27971"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.04066"
                        y3="-1.53217"
                        z3="0.26096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C14H13N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16809999999987</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/C14H13N3O3/c1-16(12-5-3-2-4-6-12)14(18)15-11-7-9-13(10-8-11)17(19)20/h2-10,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,20,18,19,11,12,13,14,16,17,8,7,15,9,5,4,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:33O1O1O1NNNC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;s5;s1s4s5;s4;s7;s7;s8;s8;s6;s13s15;s14s15;s11;s12;s18s19;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;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-12965.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=000270328-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=3GB</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">000270328</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 14 14 14 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 2 2 2 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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">0.000188 0.000040 0.012591 0.002826</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">-5.442243e-07</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">1387.5022051838</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.96578"
                                 y3="-1.132074"
                                 z3="0.043069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.50458"
                                 y3="0.518624"
                                 z3="0.115734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.979873"
                                 y3="-1.703882"
                                 z3="0.111828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.233143"
                                 y3="0.841084"
                                 z3="-0.220872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.126322"
                                 y3="0.948072"
                                 z3="-0.059329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.648291"
                                 y3="-0.453253"
                                 z3="0.098798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.507627"
                                 y3="0.168945"
                                 z3="-0.078629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.475111"
                                 y3="0.532431"
                                 z3="-0.01236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.026416"
                                 y3="0.125276"
                                 z3="-0.074631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.244245"
                                 y3="2.299916"
                                 z3="-0.470009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.740955"
                                 y3="-1.108628"
                                 z3="-0.649597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.555527"
                                 y3="0.824107"
                                 z3="0.619554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.464986"
                                 y3="1.561297"
                                 z3="0.0087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.884463"
                                 y3="-0.832817"
                                 z3="0.010271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.215787"
                                 y3="-0.113841"
                                 z3="0.061765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.829554"
                                 y3="1.246431"
                                 z3="0.045881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.25282"
                                 y3="-1.147976"
                                 z3="0.044799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.009641"
                                 y3="-1.712435"
                                 z3="-0.517987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.824091"
                                 y3="0.215605"
                                 z3="0.734951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.058364"
                                 y3="-1.057002"
                                 z3="0.167564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.008492"
                                 y3="1.95976"
                                 z3="-0.044079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.997587"
                                 y3="2.896182"
                                 z3="0.432551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.547923"
                                 y3="2.562262"
                                 z3="-1.288608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.250105"
                                 y3="2.593965"
                                 z3="-0.80298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.935262"
                                 y3="-1.6246"
                                 z3="-1.173878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.379064"
                                 y3="1.795727"
                                 z3="1.09438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.156335"
                                 y3="2.614303"
                                 z3="-0.006167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.126063"
                                 y3="-1.616064"
                                 z3="0.009157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.59809"
                                 y3="2.023245"
                                 z3="0.061642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.588553"
                                 y3="-2.188283"
                                 z3="0.06203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.17857"
                                 y3="-2.699905"
                                 z3="-0.961416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.622078"
                                 y3="0.7321"
                                 z3="1.279708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.04066"
                                 y3="-1.532169"
                                 z3="0.260958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16809999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O3/c1-16(12-5-3-2-4-6-12)14(18)15-11-7-9-13(10-8-11)17(19)20/h2-10,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,20,18,19,11,12,13,14,16,17,8,7,15,9,5,4,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:33O1O1O1NNNC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;s5;s1s4s5;s4;s7;s7;s8;s8;s6;s13s15;s14s15;s11;s12;s18s19;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.650906 0.000000 6.969490 2.283608 0.000000 2.359921 8.750148 8.604718 0.000000 2.351633 6.395096 6.428547 2.367407 0.000000 6.649048 1.295401 1.293905 7.993403 5.699198 0.000000 2.858050 10.020197 9.672456 1.447865 3.716584 9.178750 0.000000 2.954928 5.031119 5.030845 3.726914 1.412160 4.289448 4.996418 0.000000 1.264302 7.543664 7.243526 1.410659 1.416345 6.701976 2.481598 2.535210 0.000000 3.698145 8.947516 9.165427 1.479994 2.759661 8.378282 2.508057 4.143314 2.523587 0.000000 2.860408 10.402147 9.768756 2.501735 4.419758 9.441798 1.418675 5.505133 3.036746 3.727005 0.000000 4.128591 11.075790 10.846343 2.469832 4.732437 10.296637 1.419433 6.070666 3.663998 2.950794 2.451476 0.000000 4.361833 4.173361 4.798589 4.758553 2.418682 3.768283 6.133382 1.427887 3.776108 4.790780 6.787898 7.085492 0.000000 2.866098 4.814872 4.188252 4.450848 2.503491 3.783954 5.485077 1.425477 3.065676 5.204893 5.670699 6.677581 2.463492 0.000000 5.280699 2.375184 2.375444 6.525371 4.226825 1.472630 7.729864 2.816819 5.249426 6.916720 8.050179 8.838938 2.423676 2.440215 0.000000 5.352805 2.773147 3.651379 6.082085 3.716721 2.489886 7.416920 2.461014 4.985174 6.186033 7.958806 8.415286 1.400917 2.847441 1.414132 0.000000 4.218630 3.654659 2.783944 5.841466 3.765534 2.494762 6.888625 2.446893 4.466239 6.509279 7.028273 8.074016 2.821727 1.404606 1.413163 2.462886 0.000000 4.123641 11.745489 11.007550 3.783871 5.802308 10.749766 2.447176 6.880922 4.409062 4.873261 1.411194 2.816783 8.177088 6.970040 9.380839 9.338319 8.300819 0.000000 5.089020 12.347930 11.975236 3.768253 6.047711 11.509457 2.455625 7.344195 4.866340 4.314114 2.830198 1.411682 8.428946 7.813204 10.067813 9.732948 9.204671 2.439369 0.000000 5.094659 12.661471 12.055734 4.287882 6.505547 11.722415 2.840742 7.701423 5.174644 5.120830 2.457804 2.449772 8.917860 7.947547 10.317893 10.153400 9.312438 1.413999 1.412919 0.000000 3.237813 6.672520 7.021901 2.496350 1.020745 6.151605 3.930923 2.058969 2.098198 2.301242 4.869593 4.733460 2.505923 3.374125 4.706969 3.904808 4.505783 6.222628 6.121287 6.763623 0.000000 4.176502 8.834025 9.214300 2.169303 2.923708 8.354014 3.159011 4.224322 2.979652 1.109499 4.499875 3.297199 4.677192 5.399451 6.914025 6.068506 6.638700 5.587069 4.681781 5.673429 2.249569 0.000000 3.969934 8.425642 8.765211 2.138233 2.630557 7.924880 3.321514 3.858466 2.772113 1.106252 4.323558 3.963325 4.334556 4.999492 6.496567 5.694693 6.212163 5.554312 5.280834 5.963521 2.069229 1.809997 0.000000 4.451663 10.015236 10.222566 2.108472 3.829130 9.448820 2.543958 5.215618 3.401428 1.099586 3.738135 2.619184 5.864085 6.226395 7.988713 7.256582 7.550423 4.660715 3.827170 4.707211 3.389130 1.785126 1.770385 0.000000 2.366939 9.765609 9.007717 2.735103 4.151404 8.756092 2.178067 5.045126 2.813202 4.046574 1.090981 3.440614 6.380526 5.025821 7.412605 7.449387 6.324927 2.177374 3.921137 3.446070 4.763409 4.888488 4.412220 4.246526 0.000000 4.618201 11.001929 10.978171 2.691878 4.727374 10.324580 2.186726 6.090333 3.923932 2.694248 3.447306 1.095739 6.933591 6.878685 8.864773 8.293521 8.246979 3.912104 2.171193 3.437601 4.519391 2.705633 3.779096 2.347703 4.350655 0.000000 4.877024 4.828454 5.768890 4.738979 2.626805 4.649158 6.169724 2.190501 4.041020 4.436112 7.003731 6.974627 1.097410 3.457864 3.418878 2.161815 3.919135 8.386527 8.366015 8.999441 2.261933 4.186526 3.920318 5.464880 6.727273 6.677777 0.000000 2.147371 5.787633 4.855690 4.168304 2.752992 4.670194 4.966392 2.176770 2.769919 5.188784 4.937541 6.213492 3.447947 1.090251 3.435962 3.937523 2.177951 6.159061 7.224018 7.207887 3.751875 5.504254 5.127651 6.126562 4.230131 6.566921 4.354044 0.000000 6.396330 2.429303 3.975339 6.938520 4.600798 2.690231 8.316294 3.461358 5.937670 6.868533 8.936116 9.248670 2.183193 3.939987 2.171012 1.092857 3.444804 10.324716 10.599187 11.093203 4.608232 6.663524 6.315631 7.916278 8.460773 9.039226 2.513188 5.030139 0.000000 4.675242 3.979126 2.440397 6.568808 4.673167 2.693363 7.478775 3.445933 5.164220 7.378925 7.442698 8.701228 3.914664 2.178047 2.167195 3.443197 1.093276 8.630863 9.738037 9.713596 5.491471 7.562673 7.125678 8.389600 6.663735 8.967776 5.012059 2.528653 4.330835 0.000000 4.605940 12.166149 11.254100 4.665035 6.501029 11.108214 3.435355 7.457893 5.099845 5.818071 2.167056 3.912328 8.804710 7.369982 9.797376 9.886077 8.631876 1.095565 3.434320 2.178936 7.020234 6.586197 6.401488 5.636412 2.496768 5.007616 9.107916 6.470326 10.905864 8.841473 0.000000 6.082609 13.179892 12.888255 4.639652 6.883354 12.383924 3.444129 8.202059 5.789119 4.968398 3.925731 2.171382 9.212913 8.741949 10.938845 10.536768 10.127848 3.436191 1.095587 2.180716 6.855588 5.175601 5.974344 4.378851 5.016645 2.489329 9.069548 8.195234 11.359706 10.689638 4.345689 0.000000 6.091939 13.700378 13.022519 5.383002 7.590771 12.735770 3.935915 8.766734 6.247469 6.182620 3.449138 3.443329 9.999524 8.955990 11.347199 11.221784 10.302915 2.182725 2.181610 1.095176 7.857353 6.713592 7.023936 5.703092 4.349895 4.342071 10.092042 8.171035 12.171327 10.651302 2.514992 2.517931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H13N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.009908"
                                 y3="-1.16128"
                                 z3="-0.084757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.459806"
                                 y3="0.49393"
                                 z3="-0.081655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.936273"
                                 y3="-1.728081"
                                 z3="-0.140361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.279399"
                                 y3="0.803436"
                                 z3="0.227513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.080654"
                                 y3="0.915771"
                                 z3="0.078684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.603973"
                                 y3="-0.478409"
                                 z3="-0.094693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.552928"
                                 y3="0.134877"
                                 z3="0.061782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.429846"
                                 y3="0.50213"
                                 z3="0.025998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.071699"
                                 y3="0.092378"
                                 z3="0.066843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.292304"
                                 y3="2.254947"
                                 z3="0.516185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.787923"
                                 y3="-1.157851"
                                 z3="0.596825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.598294"
                                 y3="0.808345"
                                 z3="-0.622646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.41925"
                                 y3="1.531605"
                                 z3="0.037015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.840016"
                                 y3="-0.861825"
                                 z3="-0.032064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.171148"
                                 y3="-0.140733"
                                 z3="-0.054358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.784128"
                                 y3="1.218441"
                                 z3="-0.003081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.208671"
                                 y3="-1.175352"
                                 z3="-0.0695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.055734"
                                 y3="-1.758389"
                                 z3="0.443605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.866048"
                                 y3="0.202672"
                                 z3="-0.759787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.101976"
                                 y3="-1.084994"
                                 z3="-0.228192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.054636"
                                 y3="1.927443"
                                 z3="0.090397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.042251"
                                 y3="2.875644"
                                 z3="-0.368799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.599498"
                                 y3="2.495225"
                                 z3="1.344484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.299683"
                                 y3="2.539407"
                                 z3="0.852874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.98412"
                                 y3="-1.687552"
                                 z3="1.110202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.420397"
                                 y3="1.792594"
                                 z3="-1.070139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.109979"
                                 y3="2.583687"
                                 z3="0.07924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.082035"
                                 y3="-1.645132"
                                 z3="-0.055383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.552308"
                                 y3="1.99572"
                                 z3="0.005464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.545027"
                                 y3="-2.214664"
                                 z3="-0.11363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.22596"
                                 y3="-2.757625"
                                 z3="0.859313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.662061"
                                 y3="0.733457"
                                 z3="-1.293586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.083626"
                                 y3="-1.557859"
                                 z3="-0.338529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H13N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.16809999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O3/c1-16(12-5-3-2-4-6-12)14(18)15-11-7-9-13(10-8-11)17(19)20/h2-10,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,20,18,19,11,12,13,14,16,17,8,7,15,9,5,4,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:33O1O1O1NNNC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;s5;s1s4s5;s4;s7;s7;s8;s8;s6;s13s15;s14s15;s11;s12;s18s19;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2629007 0.1133549 0.1053803</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= 10731 NPrTT= 55737 LenC2= 8780 LenP2D= 28391.</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= 226 RedAO= T EigKep= 4.65D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33.</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">-929.484426947921</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.510902175004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026475227083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.052955525955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.457946649050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.698403945854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.645448419899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.874967507891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176563562036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.381588986073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.493378521818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.918310800849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.536721814776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.972007020791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053696219942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.974128035444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002121014653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979178925575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005050890131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979367405453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188479878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979379896862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012491410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979440843310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060946447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979435486666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005356644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979441335064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005848398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979441679961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000344897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979441792208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979441825803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979441827974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979441828404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979441828456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.979441828450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-929.979441828</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.255918468704e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.944089244301e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.701015750418e+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=335023082.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174928 IEndB=      174928 NGot=   402653184 MDV=    73478531</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478531 LenY=    73427014</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=  25651 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652624 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=334858113.</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= 25651 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.13D+03 1.92D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 5.90D+02 5.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.29D+00 9.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 1.22D-03 4.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 2.54D-07 5.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.66D-11 8.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 8.67D-15 9.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.38D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 499 with 102 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 212.70 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">368.109 -0.003 184.424 -7.824 -8.665 85.572</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">643.228 5.693 459.591 -19.061 -23.607 140.360</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">PT2159.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T05:20:32.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.78878 -18.78852 -18.75331 -14.20040 -14.06940 -14.06560 -10.05389 -9.98891 -9.96799 -9.96733 -9.96524 -9.93959 -9.93890 -9.93508 -9.92476 -9.92214 -9.92002 -9.91650 -9.91555 -9.91427 -1.09699 -0.98729 -0.94131 -0.89785 -0.88244 -0.81083 -0.78431 -0.73792 -0.70825 -0.69805 -0.69080 -0.67616 -0.64536 -0.59964 -0.58735 -0.56228 -0.54721 -0.53698 -0.52065 -0.49835 -0.48350 -0.47743 -0.45810 -0.44934 -0.44576 -0.44408 -0.42129 -0.41615 -0.41034 -0.40912 -0.40374 -0.39983 -0.38764 -0.38369 -0.38349 -0.37111 -0.35695 -0.33829 -0.33193 -0.32882 -0.31727 -0.30100 -0.26435 -0.26053 -0.25246 -0.24764 -0.24141 -0.23149 -0.22777 -0.22505 -0.20877</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.12827 -0.06390 -0.06002 -0.04869 -0.04048 -0.00374 0.02210 0.05030 0.06028 0.07466 0.08023 0.08544 0.08632 0.09952 0.10870 0.12218 0.12684 0.12909 0.13242 0.13986 0.14556 0.15335 0.15646 0.15934 0.16366 0.17111 0.18729 0.19978 0.20498 0.21255 0.21951 0.22305 0.24452 0.24719 0.25071 0.25380 0.26034 0.27262 0.27477 0.28246 0.28558 0.29589 0.30906 0.31056 0.31925 0.32209 0.32607 0.33457 0.33702 0.34009 0.34581 0.35152 0.35657 0.36242 0.36799 0.37594 0.37895 0.38373 0.38432 0.39595 0.40473 0.40666 0.41090 0.41493 0.42372 0.43432 0.43761 0.45646 0.45995 0.46675 0.46835 0.47490 0.49144 0.49917 0.52969 0.54197 0.55082 0.56277 0.57301 0.59261 0.59643 0.60307 0.60797 0.61207 0.62148 0.63718 0.63967 0.65776 0.66992 0.68337 0.68770 0.69853 0.70292 0.74178 0.75336 0.78959 0.79055 0.81978 0.83423 0.84707 0.87878 0.89108 0.89457 0.90721 0.91324 0.92065 0.93349 0.94755 0.97072 0.97422 0.98872 0.99191 1.02439 1.02997 1.05558 1.07065 1.08004 1.09522 1.11930 1.15191 1.18078 1.19767 1.23898 1.27187 1.28306 1.31567 1.32803 1.36507 1.43190 1.44135 1.47391 1.51404 1.55131 1.70895 1.75577 22.24378 22.30700 22.39645 22.51357 22.52826 22.53627 22.54769 22.54883 22.59776 22.62118 22.66251 22.69139 22.74773 22.76011 31.35430 31.47815 31.52164 41.45907 41.54410 41.56658</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O N N N C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.273605 -0.222960 -0.216999 -0.279305 -0.508568 0.019309 0.448702 0.498924 0.258678 -0.702080 -0.319954 -0.372543 -0.427339 -0.299355 0.390986 -0.349826 -0.365566 -0.220435 -0.220074 -0.245815 0.331999 0.233732 0.243617 0.272836 0.277646 0.238810 0.225928 0.319800 0.286163 0.285727 0.230405 0.228499 0.232665</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 N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.273605 -0.222960 -0.216999 -0.279305 -0.176569 0.019309 0.448702 0.498924 0.258678 0.048105 -0.042307 -0.133734 -0.201412 0.020445 0.390986 -0.063663 -0.079839 0.009970 0.008425 -0.013150</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">3.15315831e+00 2.17455863e+00 3.36340011e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.68108908e+02 -2.68236158e-03 1.84423577e+02 -7.82395592e+00 -8.66452265e+00 8.55722953e+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">-0.0006 0.0003 0.0006 4.2390 5.1976 14.0689 22.2759 28.2258 54.5712</array>
                     </module>
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                        <array dataType="xsd:double" id="a1.59" size="3">0.000000685 -0.000019102 0.000005542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000022999 -0.000003935 -0.000006172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000006986 -0.000014427 0.000000199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000012334 0.000004496 -0.000000069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000003380 0.000014445 0.000005781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000008392 -0.000003566 -0.000008891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000010011 0.000008905 0.000003547</array>
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                  </atom>
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                        id="a2"
                        x3="6.50458"
                        y3="0.518624"
                        z3="0.115734"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.979873"
                        y3="-1.703882"
                        z3="0.111828"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.233143"
                        y3="0.841084"
                        z3="-0.220872"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.126322"
                        y3="0.948072"
                        z3="-0.059329"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.648291"
                        y3="-0.453253"
                        z3="0.098798"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.507627"
                        y3="0.168945"
                        z3="-0.078629"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.475111"
                        y3="0.532431"
                        z3="-0.01236"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.026416"
                        y3="0.125276"
                        z3="-0.074631"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.244245"
                        y3="2.299916"
                        z3="-0.470009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.740955"
                        y3="-1.108628"
                        z3="-0.649597"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.555527"
                        y3="0.824107"
                        z3="0.619554"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.464986"
                        y3="1.561297"
                        z3="0.0087"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.884463"
                        y3="-0.832817"
                        z3="0.010271"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.215787"
                        y3="-0.113841"
                        z3="0.061765"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.829554"
                        y3="1.246431"
                        z3="0.045881"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.25282"
                        y3="-1.147976"
                        z3="0.044799"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.009641"
                        y3="-1.712435"
                        z3="-0.517987"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.824091"
                        y3="0.215605"
                        z3="0.734951"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.058364"
                        y3="-1.057002"
                        z3="0.167564"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.008492"
                        y3="1.95976"
                        z3="-0.044079"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.997587"
                        y3="2.896182"
                        z3="0.432551"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.547923"
                        y3="2.562262"
                        z3="-1.288608"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.250105"
                        y3="2.593965"
                        z3="-0.80298"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.935262"
                        y3="-1.6246"
                        z3="-1.173878"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.379064"
                        y3="1.795727"
                        z3="1.09438"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.156335"
                        y3="2.614303"
                        z3="-0.006167"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.126063"
                        y3="-1.616064"
                        z3="0.009157"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.59809"
                        y3="2.023245"
                        z3="0.061642"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.588553"
                        y3="-2.188283"
                        z3="0.06203"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.17857"
                        y3="-2.699905"
                        z3="-0.961416"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.622078"
                        y3="0.7321"
                        z3="1.279708"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.04066"
                        y3="-1.532169"
                        z3="0.260958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.16809999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13N3O3/c1-16(12-5-3-2-4-6-12)14(18)15-11-7-9-13(10-8-11)17(19)20/h2-10,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,20,18,19,11,12,13,14,16,17,8,7,15,9,5,4,6,1,2,3/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:33O1O1O1NNNC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s4;s5;s1s4s5;s4;s7;s7;s8;s8;s6;s13s15;s14s15;s11;s12;s18s19;s5;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
