<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103840</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.8543"
                        y3="2.6157"
                        z3="-0.4523"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.2843"
                        y3="-1.8472"
                        z3="0.2106"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.0746"
                        y3="0.4020"
                        z3="-0.1198"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.1434"
                        y3="-0.2350"
                        z3="-0.0176"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.3857"
                        y3="0.4421"
                        z3="-0.1239"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5199"
                        y3="2.0598"
                        z3="-0.3417"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0533"
                        y3="0.6743"
                        z3="-0.1450"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9669"
                        y3="1.7885"
                        z3="-0.3242"/>
                  <atom elementType="C" id="a9" x3="0.9230" y3="3.0059" z3="0.7730"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2883"
                        y3="-0.2605"
                        z3="-0.0298"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.4162"
                        y3="0.3960"
                        z3="0.4763"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3993"
                        y3="-1.5929"
                        z3="-0.4445"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9461"
                        y3="-0.8217"
                        z3="0.0550"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.6382"
                        y3="-0.2706"
                        z3="0.5667"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.6214"
                        y3="-2.2593"
                        z3="-0.3543"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7408"
                        y3="-1.5981"
                        z3="0.1513"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.4491"
                        y3="-0.8512"
                        z3="0.0465"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.2560"
                        y3="0.3976"
                        z3="-0.1414"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.0389"
                        y3="-2.0452"
                        z3="0.2150"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8198"
                        y3="2.4379"
                        z3="-1.3236"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.4239"
                        y3="3.9742"
                        z3="0.6621"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.6523"
                        y3="2.6046"
                        z3="1.7564"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.0042"
                        y3="3.1782"
                        z3="0.7724"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9927"
                        y3="1.2459"
                        z3="-0.2490"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3768"
                        y3="1.4116"
                        z3="0.8568"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.5428"
                        y3="-2.1277"
                        z3="-0.8478"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.5075"
                        y3="0.2401"
                        z3="0.9706"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7019"
                        y3="-3.2927"
                        z3="-0.6784"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.6917"
                        y3="-2.1177"
                        z3="0.2237"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.0456"
                        y3="1.1175"
                        z3="0.6563"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.0328"
                        y3="0.8601"
                        z3="-1.1083"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.3327"
                        y3="0.1961"
                        z3="-0.1199"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.1209"
                        y3="-2.1359"
                        z3="0.2190"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.4798"
                        y3="-2.9644"
                        z3="0.3530"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 15 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.1686999999999</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/C14H15N3O2/c1-9(2)13(18)15-12-10(3)14(19)17(16-12)11-7-5-4-6-8-11/h4-8,10,15H,1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,9,16,14,15,11,12,17,6,10,7,13,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:34O1O1NN2NCC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s1s3s6;s6;s3;s10;s10;s2s5;s11;s12;s14s15;s13;s17;s17;s6;s9;s9;s9;s5;s11;s12;s14;s15;s16;s18;s18;s18;s19;s19;/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-18915.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=000103840.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103840</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="35">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 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 3 4 5 5 5 6 6 6 6 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">8 13 4 8 10 7 7 13 24 7 8 9 20 21 22 23 11 12 14 25 15 26 17 16 27 16 28 29 18 19 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2199 1.2304 1.3783 1.4056 1.3857 1.2927 1.3526 1.394 1.015 1.4976 1.5115 1.5166 1.0941 1.095 1.0961 1.0948 1.3997 1.3999 1.3949 1.0853 1.3949 1.0873 1.5033 1.3948 1.0861 1.3949 1.086 1.086 1.4986 1.3423 1.0949 1.0948 1.0956 1.0858 1.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 4 8 3 7 7 13 7 7 7 8 8 9 4 4 5 1 1 3 6 6 6 21 21 22 3 3 11 10 10 14 10 10 15 2 2 5 11 11 16 12 12 16 14 14 15 13 13 18 17 17 17 30 30 31 17 17 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">8 10 10 7 13 24 24 8 9 20 9 20 20 5 6 6 3 6 6 21 22 23 22 23 23 11 12 12 14 25 25 15 26 26 5 17 17 16 27 27 16 28 28 15 29 29 18 19 19 30 31 32 31 32 32 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">113.5124 123.2465 123.2411 106.8352 123.6159 116.8219 119.5621 100.5317 112.701 109.8745 111.4024 110.0025 111.7887 124.8248 114.3944 120.7772 128.9322 126.3449 104.7209 110.8583 111.4317 111.1153 107.5813 108.1136 107.5779 120.3334 120.3501 119.3164 120.3446 122.4406 117.1478 120.3336 121.0358 118.6294 123.7541 121.4752 114.7708 119.9983 120.0369 119.9614 120.0032 120.0156 119.9812 120.0039 119.9953 120.0006 121.5115 117.1314 121.3571 110.6754 110.67 111.9265 109.0562 107.1858 107.1802 120.8375 122.9065 116.256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">8 10 4 4 10 10 4 4 8 8 3 3 13 13 24 24 7 7 24 24 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 3 3 12 12 3 3 11 11 10 10 25 25 10 10 26 26 2 2 5 5 11 11 27 27 12 12 28 28 13 13 13 19 19 19 13 13 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">4 4 8 8 8 8 10 10 10 10 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">7 7 1 6 1 6 11 12 11 12 5 6 4 6 4 6 2 17 2 17 4 5 4 5 4 5 1 3 1 3 1 3 21 22 23 21 22 23 21 22 23 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 18 19 18 19 15 29 15 29 14 29 14 29 30 31 32 30 31 32 33 34 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">0.0531 -179.95 -179.9956 -0.5004 0.0075 179.5027 150.0028 -30.0229 -30.0006 149.9737 -178.8587 0.4497 -0.742 179.9911 179.1269 -0.1399 0.0142 -179.9341 -179.8514 0.2004 -0.7207 178.6185 117.9718 -62.689 -116.6437 62.6955 -179.8182 0.6693 60.5466 -118.9659 -63.9909 116.4966 -173.3889 -53.599 66.3596 -61.2555 58.5345 178.4931 62.2723 -177.9378 -57.9792 179.9843 -3.0769 0.0097 176.9485 -179.9714 -0.3671 0.0032 179.6075 -0.0178 179.3105 -177.1147 2.2137 -0.0078 179.9418 -179.6216 0.3281 -179.9294 0.0507 0.0201 -179.9997 0.0131 179.868 -179.3157 0.5392 -0.0003 -179.8552 -179.95 0.1951 60.4248 -60.5963 179.9196 -119.5546 119.4244 -0.0597 -179.9985 0.0211 -0.0183 -179.9987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9101 LenP2D= 29400.</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= 220 RedAO= T EigKep= 8.40D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 9 out of a maximum of 182</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="96">0.00440 0.00590 0.00721 0.00784 0.00943 0.01346 0.01486 0.01572 0.01753 0.01815 0.02010 0.02035 0.02095 0.02104 0.02129 0.02152 0.02156 0.02157 0.02157 0.02161 0.02269 0.02835 0.02852 0.02982 0.04524 0.04810 0.05536 0.05616 0.05884 0.07036 0.07226 0.07289 0.13660 0.14936 0.15843 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16016 0.16025 0.16038 0.16073 0.20823 0.21821 0.21941 0.22185 0.22813 0.24066 0.24471 0.24996 0.25000 0.25000 0.25096 0.25152 0.28519 0.29144 0.30698 0.31164 0.32528 0.33071 0.33957 0.34134 0.34166 0.34243 0.34247 0.34263 0.34346 0.34678 0.35128 0.35264 0.35277 0.35286 0.35422 0.35465 0.35918 0.37065 0.42087 0.42835 0.43847 0.45205 0.45886 0.46250 0.46486 0.46558 0.47625 0.48575 0.55597 0.57269 0.66037 0.89306 0.93718</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.48358330D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00227935 0.00000326 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000263 0.00000230 0.00000230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">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 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.38291 2.38040 2.72910 2.65554 2.70109 2.50265 2.63548 2.68012 1.93072 2.86878 2.91926 2.92372 2.09472 2.08531 2.08521 2.08959 2.68442 2.68225 2.66678 2.06352 2.66405 2.06423 2.86230 2.67154 2.07069 2.67320 2.07047 2.07000 2.87399 2.57100 2.09479 2.09500 2.08277 2.06962 2.06974 1.97652 2.04436 2.26215 1.84944 2.23475 2.00506 2.04336 1.76251 2.02947 1.92622 1.95174 1.88023 1.90537 2.18017 1.99631 2.10671 2.23670 2.20682 1.83961 1.89773 1.93950 1.95315 1.88977 1.88640 1.89555 2.10475 2.07624 2.10220 2.07930 2.09414 2.10974 2.08429 2.08046 2.11843 2.13275 2.16012 1.99031 2.11128 2.07645 2.09546 2.10753 2.07959 2.09607 2.08178 2.10069 2.10072 2.10611 2.03985 2.13722 1.95543 1.95593 1.92750 1.89017 1.86561 1.86464 2.12472 2.09404 2.06443 -0.01280 -3.13775 -3.10637 0.02450 0.01599 -3.13632 3.12638 -0.01697 0.00465 -3.13871 3.13468 -0.00550 0.04394 -3.09915 -3.09041 0.04968 0.00761 -3.13698 -3.14136 -0.00276 0.01916 -3.12109 2.13474 -1.00550 -1.96635 1.17659 3.10647 -0.02464 0.93695 -2.19416 -1.15676 1.99531 -2.94223 -0.86391 1.25850 -0.93061 1.14771 -3.01306 1.14829 -3.05658 -0.93416 3.13934 -0.00410 -0.00046 3.13928 -3.14002 0.00083 -0.00018 3.14067 0.00073 -3.14057 -3.13900 0.00289 0.00057 -3.14109 -3.14026 0.00126 -3.13351 0.00692 0.01113 -3.13163 -0.00035 3.14132 3.14094 -0.00057 -0.00031 3.14121 3.14136 -0.00031 1.05891 -1.07000 3.13649 -2.08146 2.07282 -0.00387 -3.14058 0.00038 -0.00017 3.14078</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">0.00009 0.00032 -0.00028 0.00006 0.00027 0.00010 0.00011 0.00004 0.00004 0.00000 0.00004 0.00005 0.00003 0.00000 -0.00002 0.00000 -0.00007 0.00010 0.00000 0.00005 -0.00004 -0.00002 -0.00014 -0.00001 0.00003 0.00005 0.00002 -0.00001 -0.00002 0.00008 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00010 0.00011 -0.00020 0.00001 0.00005 -0.00002 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00021 0.00028 -0.00007 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00026 0.00016 0.00010 -0.00005 -0.00005 0.00010 -0.00009 -0.00003 0.00012 0.00003 0.00010 -0.00013 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00008 -0.00002 0.00010 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00004 -0.00010 0.00006 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00015 0.00012 0.00031 -0.00017 0.00028 0.00008 0.00003 0.00003 0.00000 -0.00018 0.00002 0.00016 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00006 0.00001 -0.00001 -0.00001 -0.00004 -0.00008 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00005 -0.00023 0.00027 -0.00010 -0.00006 -0.00001 0.00007 0.00002 0.00010 0.00020 -0.00006 -0.00009 -0.00017 -0.00014 0.00006 0.00007 -0.00011 0.00001 0.00007 -0.00014 -0.00001 -0.00007 0.00009 0.00006 0.00008 -0.00010 -0.00003 0.00012 -0.00010 -0.00018 0.00028 -0.00012 -0.00011 0.00022 -0.00018 0.00002 0.00016 0.00004 -0.00003 -0.00001 0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00008 0.00001 0.00001 0.00005 -0.00008 0.00003 -0.00001 0.00000 0.00007 -0.00026 0.00019 0.00023 -0.00087 0.00013 -0.00032 0.00142 0.00097 0.00064 0.00078 -0.00068 -0.00054 -0.00016 -0.00004 0.00021 0.00008 0.00026 0.00013 0.00019 0.00062 0.00014 0.00056 -0.00014 -0.00002 -0.00015 -0.00003 -0.00012 -0.00001 -0.00018 0.00026 -0.00028 0.00016 0.00002 0.00046 -0.00013 -0.00012 -0.00007 -0.00009 -0.00008 -0.00003 -0.00034 -0.00033 -0.00028 0.00012 0.00075 -0.00003 0.00060 -0.00001 0.00015 0.00013 0.00029 -0.00004 -0.00012 -0.00068 -0.00076 -0.00017 -0.00017 -0.00033 -0.00033 0.00044 0.00033 0.00001 -0.00011 0.00001 0.00005 0.00009 0.00013 0.00010 0.00005 0.00010 0.00005 0.00004 -0.00005 -0.00003 0.00016 0.00008 0.00010 0.00005 0.00003 -0.00006 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">-0.00006 0.00025 -0.00120 0.00050 0.00036 0.00006 0.00021 0.00014 0.00007 0.00028 0.00023 -0.00004 0.00010 0.00004 -0.00003 0.00004 -0.00011 0.00028 0.00003 0.00011 -0.00006 -0.00004 -0.00025 0.00000 0.00007 0.00013 0.00006 -0.00001 -0.00004 0.00011 0.00006 -0.00002 0.00009 0.00000 0.00009 0.00026 0.00056 -0.00082 0.00032 0.00026 -0.00009 -0.00017 0.00001 0.00030 0.00013 0.00004 -0.00053 -0.00001 0.00011 -0.00026 0.00014 -0.00080 0.00114 -0.00033 0.00012 0.00000 -0.00013 0.00006 -0.00003 0.00000 -0.00073 0.00058 0.00015 -0.00010 -0.00020 0.00030 -0.00019 -0.00023 0.00042 0.00017 0.00034 -0.00051 0.00011 -0.00023 0.00012 0.00013 -0.00023 0.00010 -0.00009 -0.00003 0.00012 -0.00023 -0.00010 0.00033 0.00004 0.00004 -0.00022 -0.00011 -0.00005 0.00032 0.00030 -0.00043 0.00013 0.00043 0.00057 -0.00090 -0.00028 -0.00104 -0.00043 0.00276 0.00297 0.00291 0.00312 -0.00030 -0.00040 -0.00328 -0.00317 -0.00193 -0.00183 0.00002 0.00033 -0.00135 -0.00104 0.00024 0.00014 0.00045 0.00036 0.00079 0.00069 0.00063 0.00005 0.00025 -0.00033 0.00058 -0.00001 -0.00121 -0.00106 -0.00116 -0.00096 -0.00082 -0.00092 -0.00160 -0.00146 -0.00156 0.00043 0.00083 0.00022 0.00062 -0.00002 0.00011 0.00019 0.00032 -0.00034 -0.00072 -0.00074 -0.00113 -0.00048 -0.00052 -0.00061 -0.00065 -0.00023 -0.00017 -0.00054 -0.00048 0.00005 0.00014 0.00044 0.00053 0.00036 0.00027 0.00040 0.00031 0.00057 0.00066 0.00038 0.00051 0.00060 0.00032 -0.00017 0.00003 -0.00011 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">0.00009 0.00038 -0.00089 0.00033 0.00064 0.00014 0.00024 0.00017 0.00007 0.00010 0.00026 0.00012 0.00011 0.00004 -0.00005 0.00003 -0.00006 0.00034 0.00004 0.00009 -0.00008 -0.00007 -0.00033 -0.00001 0.00009 0.00012 0.00007 -0.00001 -0.00005 0.00015 0.00005 -0.00002 0.00010 -0.00003 0.00011 0.00022 0.00034 -0.00054 0.00022 0.00020 -0.00010 -0.00011 0.00003 0.00040 0.00033 -0.00002 -0.00062 -0.00018 -0.00002 -0.00019 0.00021 -0.00090 0.00116 -0.00026 -0.00002 -0.00001 -0.00020 0.00014 0.00003 0.00008 -0.00082 0.00055 0.00028 -0.00020 -0.00038 0.00058 -0.00031 -0.00034 0.00065 -0.00001 0.00036 -0.00035 0.00014 -0.00026 0.00011 0.00018 -0.00025 0.00007 -0.00009 -0.00003 0.00011 -0.00017 -0.00018 0.00035 0.00004 0.00010 -0.00030 -0.00009 -0.00006 0.00032 0.00037 -0.00069 0.00032 0.00067 -0.00031 -0.00077 -0.00060 0.00037 0.00054 0.00340 0.00376 0.00223 0.00258 -0.00047 -0.00045 -0.00307 -0.00310 -0.00167 -0.00170 0.00022 0.00095 -0.00121 -0.00048 0.00010 0.00012 0.00031 0.00033 0.00066 0.00068 0.00045 0.00030 -0.00003 -0.00018 0.00060 0.00045 -0.00134 -0.00118 -0.00123 -0.00105 -0.00089 -0.00094 -0.00194 -0.00179 -0.00184 0.00055 0.00158 0.00019 0.00122 -0.00003 0.00026 0.00032 0.00061 -0.00038 -0.00084 -0.00142 -0.00188 -0.00065 -0.00069 -0.00094 -0.00098 0.00021 0.00016 -0.00053 -0.00059 0.00006 0.00020 0.00053 0.00067 0.00046 0.00032 0.00051 0.00037 0.00061 0.00062 0.00036 0.00067 0.00068 0.00042 -0.00011 0.00006 -0.00017 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.38300 2.38077 2.72821 2.65586 2.70173 2.50280 2.63572 2.68029 1.93079 2.86888 2.91952 2.92384 2.09483 2.08535 2.08516 2.08962 2.68435 2.68259 2.66682 2.06361 2.66397 2.06416 2.86197 2.67153 2.07078 2.67332 2.07054 2.06999 2.87394 2.57115 2.09484 2.09497 2.08287 2.06959 2.06984 1.97674 2.04470 2.26161 1.84966 2.23495 2.00496 2.04325 1.76254 2.02987 1.92655 1.95172 1.87961 1.90520 2.18014 1.99612 2.10692 2.23581 2.20798 1.83935 1.89771 1.93949 1.95295 1.88992 1.88642 1.89563 2.10393 2.07679 2.10247 2.07910 2.09376 2.11033 2.08398 2.08012 2.11908 2.13274 2.16048 1.98996 2.11142 2.07620 2.09557 2.10771 2.07934 2.09614 2.08169 2.10066 2.10083 2.10594 2.03968 2.13757 1.95547 1.95603 1.92720 1.89008 1.86555 1.86496 2.12509 2.09335 2.06475 -0.01213 -3.13805 -3.10714 0.02390 0.01636 -3.13578 3.12979 -0.01321 0.00687 -3.13613 3.13421 -0.00595 0.04087 -3.10225 -3.09209 0.04799 0.00783 -3.13603 3.14061 -0.00324 0.01926 -3.12097 2.13505 -1.00518 -1.96569 1.17727 3.10692 -0.02434 0.93692 -2.19434 -1.15616 1.99576 -2.94357 -0.86510 1.25727 -0.93166 1.14681 -3.01401 1.14635 -3.05836 -0.93600 3.13989 -0.00252 -0.00027 3.14050 -3.14005 0.00109 0.00014 3.14127 0.00035 -3.14141 -3.14041 0.00101 -0.00008 3.14140 -3.14121 0.00028 -3.13330 0.00707 0.01060 -3.13222 -0.00030 3.14151 3.14147 0.00009 0.00016 3.14153 -3.14132 0.00005 1.05952 -1.06939 3.13685 -2.08079 2.07350 -0.00345 -3.14069 0.00044 -0.00034 3.14079</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">0.000322 0.000068 0.009302 0.002281</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">-1.871326e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 3 3 4 5 5 5 6 6 6 6 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">8 13 4 8 10 7 7 13 24 7 8 9 20 21 22 23 11 12 14 25 15 26 17 16 27 16 28 29 18 19 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.261 1.2597 1.4442 1.4052 1.4294 1.3243 1.3946 1.4183 1.0217 1.5181 1.5448 1.5472 1.1085 1.1035 1.1034 1.1058 1.4205 1.4194 1.4112 1.092 1.4098 1.0923 1.5147 1.4137 1.0958 1.4146 1.0956 1.0954 1.5209 1.3605 1.1085 1.1086 1.1022 1.0952 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 4 8 3 7 7 13 7 7 7 8 8 9 4 4 5 1 1 3 6 6 6 21 21 22 3 3 11 10 10 14 10 10 15 2 2 5 11 11 16 12 12 16 14 14 15 13 13 18 17 17 17 30 30 31 17 17 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">8 10 10 7 13 24 24 8 9 20 9 20 20 5 6 6 3 6 6 21 22 23 22 23 23 11 12 12 14 25 25 15 26 26 5 17 17 16 27 27 16 28 28 15 29 29 18 19 19 30 31 32 31 32 32 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">113.2465 117.1334 129.6117 105.9651 128.0415 114.8814 117.0759 100.9843 116.2802 110.3643 111.8263 107.7291 109.1698 124.9144 114.3801 120.7054 128.1537 126.4413 105.4019 108.732 111.1253 111.9072 108.276 108.0825 108.607 120.5934 118.9596 120.447 119.1352 119.9853 120.8794 119.4212 119.2016 121.3772 122.1975 123.7657 114.0366 120.9673 118.9718 120.0609 120.7524 119.1519 120.0957 119.277 120.3605 120.3625 120.6712 116.8749 122.4538 112.0379 112.0668 110.4378 108.2987 106.8917 106.8362 121.7375 119.9795 118.2829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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 =   -0.0002|-DE/DX =    0.0003|-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 =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">8 10 4 4 10 10 4 4 8 8 3 3 13 13 24 24 7 7 24 24 8 8 9 9 20 20 7 7 9 9 20 20 7 7 7 8 8 8 20 20 20 3 3 12 12 3 3 11 11 10 10 25 25 10 10 26 26 2 2 5 5 11 11 27 27 12 12 28 28 13 13 13 19 19 19 13 13 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">4 4 8 8 8 8 10 10 10 10 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">7 7 1 6 1 6 11 12 11 12 5 6 4 6 4 6 2 17 2 17 4 5 4 5 4 5 1 3 1 3 1 3 21 22 23 21 22 23 21 22 23 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 18 19 18 19 15 29 15 29 14 29 14 29 30 31 32 30 31 32 33 34 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-0.7336 -179.7798 -177.9819 1.4039 0.9162 -179.698 179.1285 -0.9723 0.2662 -179.8347 179.604 -0.3151 2.5176 -177.5682 -177.0675 2.8467 0.436 -179.7355 180.0133 -0.1582 1.0977 -178.8251 122.3117 -57.6111 -112.6636 67.4136 177.9876 -1.412 53.6832 -125.7164 -66.2774 114.323 -168.5774 -49.4985 72.1068 -53.3201 65.7588 -172.6359 65.7923 -175.1289 -53.5235 179.8712 -0.2347 -0.0264 179.8677 -179.9096 0.0477 -0.0104 179.947 0.0419 -179.9414 -179.8512 0.1655 0.0326 180.0286 -179.9238 0.0723 -179.537 0.3964 0.6375 -179.429 -0.0202 179.9842 179.9628 -0.0327 -0.0175 179.978 -180.0136 -0.018 60.671 -61.3067 179.7076 -119.2587 118.7636 -0.222 -179.942 0.0215 -0.0099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.8543"
                                 y3="2.6157"
                                 z3="-0.4523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.2843"
                                 y3="-1.8472"
                                 z3="0.2106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.0746"
                                 y3="0.4020"
                                 z3="-0.1198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.1434"
                                 y3="-0.2350"
                                 z3="-0.0176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.3857"
                                 y3="0.4421"
                                 z3="-0.1239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.5199"
                                 y3="2.0598"
                                 z3="-0.3417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0533"
                                 y3="0.6743"
                                 z3="-0.1450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9669"
                                 y3="1.7885"
                                 z3="-0.3242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.9230" y3="3.0059" z3="0.7730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.2883"
                                 y3="-0.2605"
                                 z3="-0.0298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.4162"
                                 y3="0.3960"
                                 z3="0.4763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3993"
                                 y3="-1.5929"
                                 z3="-0.4445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9461"
                                 y3="-0.8217"
                                 z3="0.0550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.6382"
                                 y3="-0.2706"
                                 z3="0.5667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.6214"
                                 y3="-2.2593"
                                 z3="-0.3543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.7408"
                                 y3="-1.5981"
                                 z3="0.1513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.4491"
                                 y3="-0.8512"
                                 z3="0.0465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.2560"
                                 y3="0.3976"
                                 z3="-0.1414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.0389"
                                 y3="-2.0452"
                                 z3="0.2150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.8198"
                                 y3="2.4379"
                                 z3="-1.3236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.4239"
                                 y3="3.9742"
                                 z3="0.6621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.6523"
                                 y3="2.6046"
                                 z3="1.7564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.0042"
                                 y3="3.1782"
                                 z3="0.7724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.9927"
                                 y3="1.2459"
                                 z3="-0.2490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.3768"
                                 y3="1.4116"
                                 z3="0.8568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.5428"
                                 y3="-2.1277"
                                 z3="-0.8478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.5075"
                                 y3="0.2401"
                                 z3="0.9706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.7019"
                                 y3="-3.2927"
                                 z3="-0.6784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.6917"
                                 y3="-2.1177"
                                 z3="0.2237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.0456"
                                 y3="1.1175"
                                 z3="0.6563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.0328"
                                 y3="0.8601"
                                 z3="-1.1083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.3327"
                                 y3="0.1961"
                                 z3="-0.1199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.1209"
                                 y3="-2.1359"
                                 z3="0.2190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.4798"
                                 y3="-2.9644"
                                 z3="0.3530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O2/c1-9(2)13(18)15-12-10(3)14(19)17(16-12)11-7-5-4-6-8-11/h4-8,10,15H,1H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,9,16,14,15,11,12,17,6,10,7,13,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:34O1O1NN2NCC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s1s3s6;s6;s3;s10;s10;s2s5;s11;s12;s14s15;s13;s17;s17;s6;s9;s9;s9;s5;s11;s12;s14;s15;s16;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.122493 0.000000 2.370434 4.055894 0.000000 3.508028 2.689743 1.378310 0.000000 4.775980 2.315830 3.460535 2.344712 0.000000 2.440918 4.322360 2.310838 2.347957 2.479032 0.000000 3.509645 2.828387 2.145400 1.292662 1.352646 1.497604 0.000000 1.219897 4.906590 1.405618 2.328373 3.618403 1.511451 2.314036 0.000000 3.060557 5.071687 3.401146 3.425822 3.084962 1.516625 2.509195 2.501526 0.000000 2.939284 4.846038 1.385667 2.431864 4.727449 3.656099 3.471803 2.455844 4.650409 0.000000 2.868606 6.131741 2.416291 3.648678 5.833045 4.350889 4.521050 2.928981 5.072304 1.399746 0.000000 4.243748 4.736025 2.416586 2.914011 5.209629 4.677020 4.141297 3.674249 5.802495 1.399852 2.416129 0.000000 5.925952 1.230382 4.206427 2.864370 1.394003 3.787725 2.420890 4.718952 4.388505 5.265081 6.491467 5.423795 0.000000 4.137534 7.108691 3.690924 4.817299 7.093662 5.732534 5.813134 4.302562 6.457938 2.424447 1.394924 2.789924 7.621493 0.000000 5.186316 5.946951 3.691029 4.287759 6.590592 5.983740 5.522919 4.840657 7.045900 2.424388 2.789735 1.394903 6.735449 2.415999 0.000000 5.143182 7.029765 4.185083 5.073655 7.417894 6.426371 6.230826 5.092885 7.325432 2.799416 2.415911 2.416118 7.726610 1.394755 1.394946 0.000000 7.211175 2.388578 5.666518 4.350042 2.441164 4.905429 3.727637 6.036430 5.276211 6.763676 7.975160 6.905924 1.503314 9.120676 8.202217 9.220797 0.000000 7.454730 3.740860 6.330638 5.153076 2.870698 5.023313 4.211800 6.379068 5.139479 7.573771 8.694171 7.915654 2.619333 9.941986 9.268909 10.198260 1.498631 0.000000 8.347783 2.761710 6.593615 5.224638 3.652531 6.130441 4.838418 7.145462 6.539542 7.545392 8.804343 7.481065 2.429478 9.844753 8.681632 9.790122 1.342346 2.478190 0.000000 2.818082 4.781277 3.030309 3.050827 2.806161 1.094087 2.133988 2.147747 2.174628 4.314576 5.035146 5.232855 4.128763 6.379574 6.536627 7.027439 5.085978 5.023972 6.345572 0.000000 2.877083 6.128102 3.951896 4.272942 4.116089 2.163737 3.454981 2.772074 1.094991 5.076164 5.252086 6.339371 5.452588 6.606988 7.500270 7.614826 6.313928 6.065218 7.598112 2.541645 0.000000 3.340886 4.987128 3.369534 3.386648 3.349121 2.171718 2.739011 2.759841 1.096082 4.477325 4.803047 5.636952 4.460472 6.137715 6.810073 7.023145 5.411285 5.446701 6.575623 3.089052 1.767898 0.000000 4.087092 5.064457 4.240556 3.966940 2.904331 2.166837 2.831139 3.458502 1.094843 5.558214 6.099922 6.605683 4.171455 7.487190 7.904634 8.288174 4.768703 4.375039 6.066631 2.518742 1.772888 1.767741 0.000000 5.040942 3.206295 4.155934 3.219491 1.014984 2.604950 2.024553 3.997312 2.902713 5.496021 6.505566 6.096775 2.090349 7.822773 7.486243 8.249582 2.570263 2.419446 3.903021 2.701319 3.856483 3.368259 2.398786 0.000000 2.341283 6.563947 2.696881 3.983425 5.925210 4.128055 4.601413 2.710061 4.586621 2.183303 1.085254 3.417003 6.753486 2.122519 3.873254 3.378834 8.186670 8.749276 9.120602 4.839307 4.588044 4.297229 5.664200 6.466899 0.000000 4.770042 3.980651 2.673682 2.667361 4.749844 4.695319 3.883924 3.992799 5.921234 2.170560 3.410562 1.087315 4.761398 3.877000 2.140430 3.392032 6.191291 7.286963 6.667468 5.162651 6.586417 5.830522 6.584742 5.684232 4.335419 0.000000 4.584102 8.102257 4.567908 5.756295 7.971282 6.431407 6.669122 4.969014 7.002858 3.408027 2.154570 3.875991 8.569078 1.086109 3.399961 2.153616 10.058766 10.821935 10.817582 7.080142 7.015710 6.644658 8.068293 8.645950 2.434183 4.963054 0.000000 6.194670 6.222088 4.567882 4.957067 7.163454 6.825410 6.215588 5.781373 7.947869 3.407812 3.875753 2.154251 7.130191 3.400003 1.086019 2.153923 8.539625 9.703126 8.874458 7.328153 8.463274 7.724342 8.748540 8.099441 4.959130 2.459194 4.296518 0.000000 6.130880 7.980596 5.271100 6.136055 8.480436 7.507007 7.309325 6.154862 8.384943 3.885432 3.400058 3.400265 8.736113 2.153901 2.154130 1.086019 10.221118 11.238869 10.730848 8.096126 8.643148 8.055782 9.358125 9.325023 4.267966 4.285042 2.480123 2.480668 0.000000 7.147182 4.075889 6.210565 5.129811 2.853059 4.729259 4.095970 6.128766 4.536023 7.493711 8.494411 7.999035 2.920609 9.783191 9.356334 10.168733 2.145565 1.094920 3.193347 4.849829 5.433312 4.766841 3.675606 2.247321 8.429918 7.496710 10.594175 9.886862 11.222445 0.000000 7.137550 4.077159 6.203815 5.127875 2.854979 4.732148 4.098645 6.121531 5.003419 7.484478 8.608830 7.854550 2.921649 9.879896 9.230079 10.156407 2.145418 1.094815 3.192480 4.503907 5.837285 5.517116 4.252416 2.247053 8.653736 7.227263 10.761234 9.681195 11.209657 1.783320 0.000000 8.543531 4.546850 7.410161 6.205139 3.954661 6.108291 5.301072 7.474064 6.160933 8.633553 9.769159 8.919289 3.540560 11.002267 10.255147 11.221190 2.161591 1.095604 2.609502 6.071789 7.056875 6.448901 5.331513 3.503476 9.833909 8.243384 11.890394 10.638461 12.249813 1.762978 1.762830 0.000000 9.307640 3.847456 7.637470 6.276934 4.551416 7.020647 5.806056 8.119907 7.332338 8.619378 9.870815 8.563229 3.439967 10.925130 9.759934 10.875217 2.115449 2.701215 1.085802 7.169444 8.365732 7.398752 6.744859 4.630468 10.158634 7.737598 11.892433 9.931310 11.812615 3.454289 3.452782 2.365996 0.000000 8.479790 2.467516 6.512108 5.137250 4.027025 6.434750 5.022852 7.260523 6.962163 7.298273 8.582209 7.059677 2.651830 9.510003 8.162529 9.323461 2.135532 3.485680 1.084696 6.737316 8.043012 6.901670 6.635965 4.505607 9.007183 6.197879 10.506970 8.252986 10.207499 4.132073 4.131344 3.694000 1.843252 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7407309 0.2023039 0.1626729</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-10.01352 -10.00793 -9.98445 -9.94148 -9.94023 -9.93069 -9.91694 -9.91677 -9.90572 -9.89537 -9.89516 -9.89421 -9.89410 -9.89249 -1.00955 -0.98265 -0.96287 -0.89929 -0.81451 -0.76514 -0.75395 -0.75060 -0.67894 -0.67457 -0.64960 -0.64616 -0.62339 -0.58635 -0.56501 -0.54566 -0.52977 -0.51293 -0.48174 -0.46914 -0.46425 -0.44710 -0.43488 -0.42313 -0.41730 -0.40094 -0.39780 -0.38986 -0.38324 -0.38206 -0.37587 -0.37280 -0.36574 -0.35989 -0.35363 -0.34800 -0.33497 -0.32975 -0.32243 -0.31148 -0.30057 -0.28575 -0.26281 -0.24311 -0.23548 -0.22741 -0.21842 -0.19813 -0.18200</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.08875 -0.05646 -0.03098 -0.02604 0.00830 0.02394 0.04363 0.08437 0.08894 0.09278 0.10638 0.10898 0.11698 0.12264 0.12658 0.13496 0.14142 0.14279 0.14650 0.14918 0.15236 0.15890 0.16749 0.17015 0.17149 0.18379 0.18599 0.19633 0.20875 0.21562 0.21997 0.22861 0.23357 0.25055 0.25200 0.25864 0.26673 0.27097 0.27739 0.28403 0.28889 0.29611 0.29936 0.30657 0.30892 0.32463 0.33285 0.33544 0.34413 0.34542 0.35043 0.35813 0.36793 0.36960 0.37836 0.38460 0.39502 0.39813 0.40171 0.40790 0.41901 0.41988 0.42568 0.42824 0.44203 0.44784 0.46258 0.47304 0.47941 0.49018 0.49997 0.50693 0.51436 0.53243 0.54024 0.54579 0.55881 0.57106 0.58314 0.60428 0.61471 0.62438 0.63244 0.64176 0.65776 0.66523 0.67487 0.69129 0.70739 0.72414 0.75010 0.78765 0.79669 0.80543 0.81705 0.85283 0.87261 0.88580 0.89095 0.91452 0.91921 0.93033 0.94355 0.94708 0.96192 0.97530 0.98348 0.99377 1.01581 1.02351 1.04234 1.05511 1.05869 1.07234 1.09150 1.09409 1.12946 1.13926 1.15745 1.19457 1.19825 1.22732 1.25823 1.28042 1.30453 1.33227 1.39968 1.43055 1.46782 1.50701 1.54352 1.69454 1.70550 22.30320 22.35556 22.44287 22.49956 22.55436 22.56252 22.57009 22.60525 22.60772 22.65540 22.66399 22.69576 22.70070 22.80095 31.47656 31.50348 31.55985 41.55285 41.55933</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                     <array dataType="xsd:string"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.6852 -8.3408 -8.3444 15.7096 -5.0198 4.5050</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">56.4419 -29.8208 -6.2758 7.3153 -23.0770 14.1787 -5.2170 5.7629 -0.1684 -14.9510</array>
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                  </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"
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                                 x3="-1.837615"
                                 y3="2.839388"
                                 z3="-0.122941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="2.308289"
                                 y3="-1.995521"
                                 z3="-0.092966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.18317"
                                 y3="0.532196"
                                 z3="-0.070479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="0.044085"
                                 y3="-0.22886"
                                 z3="-0.053449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.384012"
                                 y3="0.348753"
                                 z3="-0.118762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.558755"
                                 y3="2.102282"
                                 z3="-0.192013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.024383"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.974071"
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                           <atom elementType="C"
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                                 x3="1.071587"
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                                 z3="0.921838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.203073"
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                              <property dictRef="g:atomicType">
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                                 y3="0.472359"
                                 z3="0.002091">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.35528"
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                                 z3="0.05161">
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                           <atom elementType="C"
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                                 x3="2.987393"
                                 y3="-0.934651"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.8464"
                                 y3="-0.284206"
                                 z3="0.065014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.556628"
                                 y3="-2.355357"
                                 z3="0.114768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.80828"
                                 y3="-1.69627"
                                 z3="0.121819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.501755"
                                 y3="-0.904466"
                                 z3="-0.102849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.251335"
                                 y3="0.418833"
                                 z3="-0.104519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.140831"
                                 y3="-2.105538"
                                 z3="-0.099962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.807414"
                                 y3="2.537475"
                                 z3="-1.180699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.506145"
                                 y3="3.99207"
                                 z3="0.872854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.918144"
                                 y3="2.602233"
                                 z3="1.92052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.14533"
                                 y3="3.280835"
                                 z3="0.80139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.009446"
                                 y3="1.156612"
                                 z3="-0.126123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.687858"
                                 y3="1.5631"
                                 z3="-0.039308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.383313"
                                 y3="-2.118825"
                                 z3="0.044341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.808897"
                                 y3="0.239509"
                                 z3="0.069129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.511437"
                                 y3="-3.449195"
                                 z3="0.158569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.737839"
                                 y3="-2.273705"
                                 z3="0.170685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.018435"
                                 y3="1.029919"
                                 z3="0.790544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.02738"
                                 y3="1.023228"
                                 z3="-1.006516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.33963"
                                 y3="0.244693"
                                 z3="-0.099063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.233717"
                                 y3="-2.176605"
                                 z3="-0.098855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.560375"
                                 y3="-3.03433"
                                 z3="-0.09808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O2/c1-9(2)13(18)15-12-10(3)14(19)17(16-12)11-7-5-4-6-8-11/h4-8,10,15H,1H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,9,16,14,15,11,12,17,6,10,7,13,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:34O1O1NN2NCC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s1s3s6;s6;s3;s10;s10;s2s5;s11;s12;s14s15;s13;s17;s17;s6;s9;s9;s9;s5;s11;s12;s14;s15;s16;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.369125 0.000000 2.398788 4.310468 0.000000 3.599967 2.872154 1.444178 0.000000 4.901572 2.345638 3.572221 2.411049 0.000000 2.508124 4.456756 2.348243 2.391298 2.532152 0.000000 3.597773 2.949058 2.211713 1.324347 1.394637 1.518092 0.000000 1.260982 5.109858 1.405249 2.379570 3.707735 1.544805 2.363202 0.000000 3.097998 5.288982 3.519433 3.567884 3.174732 1.547168 2.603497 2.560739 0.000000 3.097565 5.045391 1.429357 2.451850 4.824179 3.761158 3.540028 2.564971 4.849196 0.000000 2.987962 6.456147 2.475425 3.767147 6.043292 4.523858 4.686453 3.051512 5.461302 1.420532 0.000000 4.493112 4.680865 2.454052 2.775671 5.134923 4.733840 4.080155 3.805103 5.854337 1.419383 2.464958 0.000000 6.125722 1.259652 4.421117 3.027149 1.418256 3.889629 2.528679 4.883231 4.534695 5.444801 6.792353 5.388713 0.000000 4.341078 7.358202 3.755547 4.892233 7.260391 5.914144 5.948921 4.460251 6.844349 2.441600 1.411199 2.826879 7.862541 0.000000 5.476941 5.879616 3.742404 4.185144 6.531306 6.074623 5.488872 5.001271 7.158446 2.442932 2.831733 1.409753 6.699995 2.440421 0.000000 5.427426 7.126095 4.259632 5.072422 7.481247 6.582747 6.294913 5.276913 7.596006 2.830389 2.458287 2.455177 7.836008 1.413720 1.414595 0.000000 7.362367 2.449856 5.863737 4.508847 2.460822 4.959409 3.812822 6.161652 5.331039 6.945105 8.274587 6.896038 1.514663 9.370214 8.190848 9.346346 0.000000 7.490837 3.806673 6.435594 5.247625 2.868215 4.986178 4.233806 6.404015 5.042244 7.684338 8.908941 7.876764 2.637680 10.123600 9.237123 10.282060 1.520852 0.000000 8.552867 2.834687 6.852116 5.431474 3.691063 6.221708 4.958793 7.321344 6.643662 7.784625 9.168119 7.513324 2.451179 10.153288 8.703696 9.959995 1.360515 2.526792 0.000000 2.864644 4.897329 3.035812 3.083175 2.898944 1.108478 2.168985 2.158251 2.179165 4.384854 5.058949 5.367407 4.239092 6.440443 6.683031 7.152424 5.163029 5.039370 6.442365 0.000000 2.795262 6.327066 3.964137 4.346007 4.217042 2.169794 3.515325 2.736475 1.103498 5.182335 5.520576 6.353101 5.601875 6.898469 7.574342 7.820766 6.394760 6.019976 7.720589 2.534500 0.000000 3.438921 5.208260 3.558743 3.560283 3.374258 2.200433 2.818000 2.872335 1.103444 4.757499 5.398788 5.660272 4.570015 6.708532 6.918239 7.382709 5.406776 5.257810 6.639017 3.103871 1.788572 0.000000 4.112555 5.354097 4.403871 4.178987 3.082329 2.212025 2.995668 3.528288 1.105763 5.788992 6.495476 6.696242 4.392823 7.882643 8.046766 8.578233 4.887446 4.319606 6.228842 2.504252 1.788264 1.794139 0.000000 5.130862 3.229344 4.239224 3.273863 1.021694 2.627645 2.046435 4.056104 2.902108 5.585959 6.702505 6.043477 2.091510 7.989168 7.450187 8.325698 2.544714 2.360266 3.896808 2.804970 3.912069 3.263757 2.473721 0.000000 2.249290 6.972836 2.708727 4.139894 6.192621 4.283429 4.798779 2.738729 5.076837 2.181924 1.091968 3.452338 7.127536 2.183036 3.923681 3.450334 8.553519 9.012368 9.560771 4.739162 4.931693 5.112336 6.138686 6.710190 0.000000 4.981791 3.696211 2.661044 2.370442 4.506470 4.652444 3.679822 4.063770 5.785242 2.172727 3.447433 1.092343 4.530670 3.919086 2.187283 3.451805 6.010853 7.104957 6.525753 5.289720 6.449769 5.577198 6.494672 5.482141 4.344480 0.000000 4.750510 8.420828 4.637080 5.872972 8.195792 6.639663 6.848712 5.122602 7.479504 3.431217 2.165688 3.922626 8.875974 1.095762 3.436296 2.179736 10.375346 11.063049 11.199303 7.114654 7.389685 7.366356 8.547257 8.868054 2.502491 5.014794 0.000000 6.513616 6.003803 4.617875 4.801797 7.018379 6.892625 6.126134 5.946042 7.985648 3.432700 3.927366 2.166257 6.973236 3.436282 1.095646 2.180802 8.411613 9.582121 8.759795 7.502422 8.486671 7.703600 8.815074 7.988519 5.019301 2.512339 4.346591 0.000000 6.437521 8.055251 5.355021 6.136960 8.539644 7.676452 7.376530 6.354172 8.673451 3.925787 3.449635 3.447129 8.831620 2.182644 2.183454 1.095398 10.334356 11.317572 10.883336 8.234927 8.873573 8.434382 9.664111 9.400540 4.355180 4.359111 2.516268 2.517695 0.000000 7.149409 4.156774 6.280843 5.200096 2.868974 4.690855 4.112774 6.127879 4.433766 7.569143 8.728823 7.870313 2.963558 9.978391 9.243834 10.219767 2.192477 1.108516 3.261759 4.887864 5.398321 4.534468 3.649859 2.211869 8.761990 7.173129 10.880088 9.655080 11.269231 0.000000 7.155928 4.164238 6.299858 5.225829 2.868871 4.668660 4.116586 6.131120 4.843274 7.601289 8.759900 7.912776 2.968433 10.017440 9.292864 10.266890 2.192920 1.108624 3.259430 4.486803 5.726048 5.286456 4.083078 2.205662 8.785348 7.216216 10.917699 9.709346 11.320137 1.797094 0.000000 8.579064 4.611974 7.528345 6.313494 3.957035 6.072708 5.331423 7.503304 6.053118 8.758736 9.999541 8.893969 3.553640 11.199729 10.234349 11.317774 2.167570 1.102152 2.638314 6.085408 7.001214 6.247337 5.255580 3.452891 10.113965 8.077785 12.149692 10.524006 12.340192 1.775820 1.775271 0.000000 9.503008 3.929607 7.896114 6.489015 4.604135 7.107935 5.931248 8.290936 7.413638 8.863869 10.239612 8.608303 3.475785 11.241753 9.794306 11.054642 2.148964 2.775140 1.095194 7.268954 8.473597 7.427684 6.878153 4.637564 10.603141 7.618594 12.283744 9.831265 11.974983 3.542561 3.538082 2.423613 0.000000 8.685358 2.480130 6.760856 5.316910 4.022714 6.512033 5.113346 7.428436 7.083702 7.521374 8.934707 7.060306 2.623537 9.801898 8.148132 9.466280 2.130676 3.521618 1.095257 6.804541 8.170054 7.007955 6.820761 4.468799 9.443155 6.015468 10.875100 8.086541 10.329762 4.185402 4.184151 3.730648 1.880363 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6953529 0.1968015 0.1552295</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= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9031 LenP2D= 29078.</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= 220 RedAO= T EigKep= 8.50D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34.</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">-855.592327745704</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-855.334555103061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.257772642643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-855.889457897284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.554902794223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-855.990118823639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100660926355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.035655304489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045536480850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.041453061726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005797757237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042266897376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000813835650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042361302323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094404947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042383971760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022669436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042386314581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002342821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042340666160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045648420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042340427798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000238362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042340929650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000501852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042340985398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042341009247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042341010456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042341010531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.042341010581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-856.042341011</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.533492665489e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.727248411776e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.652221111692e+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=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   402653184 MDV=   106986522</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986522 LenY=   106937681</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=  24310 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">2.02367352e+00 1.07137222e+00 -4.11444229e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042477813 0.037146101 -0.005788387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026305367 -0.033280316 0.004895714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015475644 0.032790248 -0.001084283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005280186 -0.043371960 0.003199807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020557650 -0.002655103 0.000670952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006917424 -0.005411150 -0.001943827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001614620 0.022447925 -0.006398754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030987711 -0.021034115 0.000904417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003148281 0.010235830 0.006824964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010595367 -0.016238601 0.001079591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007772012 0.012964390 0.011086438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008712502 -0.012412270 -0.006920162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036030243 0.014067320 -0.002073814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003937767 0.001587343 0.000752643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000581600 -0.005684938 -0.001637664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014407658 -0.007307704 0.000566284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002431666 0.004380220 -0.000739390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000370117 0.003206561 -0.000397701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010503971 -0.013901272 0.001877809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000441665 0.006262061 -0.006330396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002617325 0.004640829 -0.001643374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001500835 -0.002695721 0.004349440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007116652 0.002976139 0.000666365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004475996 0.002144184 0.000124179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004432105 0.004887572 -0.001802085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006756427 0.000939311 0.000240683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004233534 0.003777832 0.002461000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000449353 -0.005995535 -0.001991139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006004426 -0.003386622 0.000377756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000352847 0.008038548 0.005066760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000383722 0.006345217 -0.007208659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003457434 -0.001602165 0.000199952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007355774 -0.000310503 0.000012954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006904116 -0.003549654 0.000601928</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043371960</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012053828</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">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">-856.066266911872</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066528507954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261596082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066527741303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000766651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066529128016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001386712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066600323114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071195098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066600092468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000230646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066600594344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000501876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066600639625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066600688919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066600689891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066600689924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066600689972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-856.066600690</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.519670840209e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.672022407445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.625449535263e+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=301063483.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166458 IEndB=      166458 NGot=   402653184 MDV=   106986522</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986522 LenY=   106937681</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=  24310 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">
                  <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="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-18.755686 -18.752349 -14.078488 -14.069448 -14.043915 -10.023623 -10.015305 -9.998562 -9.951720 -9.949041 -9.943759 -9.926663 -9.921401 -9.917852 -9.900251 -9.899898 -9.897546 -9.896982 -9.895864 -0.985749 -0.968306 -0.939951 -0.886349 -0.802742 -0.759487 -0.747654 -0.744950 -0.676758 -0.669294 -0.651271 -0.643748 -0.618661 -0.576644 -0.559244 -0.540460 -0.528410 -0.505349 -0.471253 -0.464397 -0.458089 -0.448964 -0.431159 -0.418935 -0.411075 -0.402316 -0.391830 -0.385074 -0.382705 -0.381735 -0.378069 -0.369583 -0.364042 -0.363041 -0.351833 -0.350620 -0.336602 -0.328464 -0.316037 -0.315027 -0.297444 -0.283270 -0.262917 -0.248206 -0.235664 -0.225837 -0.219229 -0.208136 -0.186132 -0.099884 -0.064876 -0.040531 -0.028846 0.003769 0.016791 0.028163 0.062911 0.079142 0.087933 0.095742 0.100999 0.109887 0.113405 0.115889 0.123275 0.132543 0.137296 0.140600 0.141756 0.146400 0.148083 0.157960 0.160391 0.171910 0.176613 0.180043 0.191807 0.202932 0.204877 0.215788 0.218796 0.229572 0.237325 0.246181 0.249847 0.261609 0.265146 0.266486 0.276223 0.278313 0.281926 0.289468 0.301753 0.305381 0.313914 0.321123 0.329265 0.331515 0.340633 0.347143 0.348724 0.358010 0.363175 0.370565 0.377372 0.381085 0.386001 0.389457 0.398994 0.405937 0.411178 0.412661 0.426527 0.435605 0.443770 0.449817 0.455924 0.467758 0.473720 0.482793 0.493911 0.498021 0.504599 0.515478 0.525615 0.544170 0.548493 0.572551 0.584623 0.596530 0.611800 0.628506 0.634599 0.640493 0.642071 0.666962 0.671882 0.702532 0.718151 0.740099 0.779954 0.786465 0.790352 0.806215 0.837539 0.860379 0.877600 0.880624 0.902961 0.912850 0.920557 0.941319 0.949842 0.960966 0.969634 0.983346 0.994063 1.015358 1.026533 1.035723 1.046594 1.059950 1.071856 1.076259 1.084816 1.120609 1.141140 1.149371 1.185807 1.218526 1.231366 1.249138 1.300292 1.315482 1.358633 1.412425 1.426265 1.451241 1.501226 1.529409 1.684485 1.711959 22.298227 22.334419 22.418385 22.480847 22.536565 22.562757 22.566629 22.590111 22.596514 22.640942 22.648196 22.675683 22.690433 22.779127 31.470129 31.495201 31.529542 41.542850 41.554003</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.117195 29.116954 22.044593 22.044114 22.046283 15.957481 15.956050 15.954456 15.955184 15.956495 15.956153 15.955896 15.957067 15.955258 15.955851 15.955834 15.956137 15.954555 15.954423 2.066876 2.454371 2.472663 2.160943 1.831802 1.577600 1.718411 1.612390 1.679107 1.628110 1.456689 1.648351 1.642286 1.517717 1.677024 1.445003 1.561637 1.518700 1.496773 1.467387 1.208833 1.316509 1.323731 1.231675 1.151022 1.321261 1.500053 1.433364 1.357859 1.727400 1.605301 1.382323 1.306868 1.486250 1.508411 1.268706 1.544725 1.643747 1.155787 1.445844 1.382995 1.716171 1.980185 1.382862 1.571778 2.372228 1.140324 2.404617 1.728895 1.770567 1.853663 1.677494 1.420685 1.861344 1.502973 2.078058 2.330209 1.169533 1.159571 1.512258 1.629062 1.422996 1.635288 1.313459 1.468794 1.645058 1.536817 1.200664 1.190582 1.454871 1.207658 1.242972 1.185897 1.239799 1.369491 1.554707 1.475875 1.492997 1.703228 1.350928 1.430799 1.147855 1.737839 1.364998 1.644848 1.794883 1.862765 1.460501 1.924457 1.776638 1.264410 1.467207 1.526078 1.361742 1.620969 1.445627 1.803556 1.726694 1.400046 1.713294 1.755277 1.838144 1.738699 1.730346 1.986019 1.668113 1.598544 1.955315 1.712045 1.837237 1.961369 1.846309 1.964124 2.086904 2.317082 2.034405 2.600062 2.305663 1.625673 1.671018 2.755653 2.338476 2.443468 2.518250 2.012329 2.154981 2.424169 2.470314 2.315591 2.320260 2.496891 2.550088 2.815297 2.049477 2.130730 2.030903 2.162188 2.346252 2.572141 2.569444 2.484889 2.558600 2.573352 2.876510 2.762909 2.711222 2.803598 2.674103 2.933271 3.123309 2.899697 2.871765 2.808065 2.944523 2.805180 2.917620 2.815598 2.852676 2.748533 2.671980 2.760765 2.819666 2.821694 2.788757 2.612315 2.752328 2.770975 2.685215 2.646491 2.732130 2.653424 2.778349 2.790492 2.847936 3.000841 3.438111 3.082255 4.103323 3.022724 4.079373 5.147320 5.117063 57.410131 57.410772 57.410732 57.401841 57.392383 57.409000 57.406047 57.396335 57.396112 57.392245 57.387834 57.392869 57.396587 57.381409 80.077405 80.078915 80.054628 105.845161 105.843080</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.519670840209D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2617.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T07:29:31.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.187091 -0.175534 -0.271965 0.043597 -0.399793 -0.438517 0.192904 0.156858 -0.694348 0.470520 -0.339972 -0.403709 0.097499 -0.242114 -0.210105 -0.250772 0.344135 -0.829227 -0.652170 0.292127 0.265586 0.243659 0.205287 0.342770 0.271958 0.273643 0.231471 0.232438 0.231649 0.227755 0.227989 0.252847 0.222874 0.267751</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="63">-10.02362 -10.01531 -9.99856 -9.95172 -9.94904 -9.94376 -9.92666 -9.92140 -9.91785 -9.90025 -9.89990 -9.89755 -9.89698 -9.89586 -0.98575 -0.96831 -0.93995 -0.88635 -0.80274 -0.75949 -0.74765 -0.74495 -0.67676 -0.66929 -0.65127 -0.64375 -0.61866 -0.57664 -0.55924 -0.54046 -0.52841 -0.50535 -0.47125 -0.46440 -0.45809 -0.44896 -0.43116 -0.41893 -0.41108 -0.40232 -0.39183 -0.38507 -0.38270 -0.38173 -0.37807 -0.36958 -0.36404 -0.36304 -0.35183 -0.35062 -0.33660 -0.32846 -0.31604 -0.31503 -0.29744 -0.28327 -0.26292 -0.24821 -0.23566 -0.22584 -0.21923 -0.20814 -0.18613</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.09988 -0.06488 -0.04053 -0.02885 0.00377 0.01679 0.02816 0.06291 0.07914 0.08793 0.09574 0.10100 0.10989 0.11341 0.11589 0.12327 0.13254 0.13730 0.14060 0.14176 0.14640 0.14808 0.15796 0.16039 0.17191 0.17661 0.18004 0.19181 0.20293 0.20488 0.21579 0.21880 0.22957 0.23732 0.24618 0.24985 0.26161 0.26515 0.26649 0.27622 0.27831 0.28193 0.28947 0.30175 0.30538 0.31391 0.32112 0.32926 0.33151 0.34063 0.34714 0.34872 0.35801 0.36318 0.37057 0.37737 0.38108 0.38600 0.38946 0.39899 0.40594 0.41118 0.41266 0.42653 0.43560 0.44377 0.44982 0.45592 0.46776 0.47372 0.48279 0.49391 0.49802 0.50460 0.51548 0.52561 0.54417 0.54849 0.57255 0.58462 0.59653 0.61180 0.62851 0.63460 0.64049 0.64207 0.66696 0.67188 0.70253 0.71815 0.74010 0.77995 0.78647 0.79035 0.80621 0.83754 0.86038 0.87760 0.88062 0.90296 0.91285 0.92056 0.94132 0.94984 0.96097 0.96963 0.98335 0.99406 1.01536 1.02653 1.03572 1.04659 1.05995 1.07186 1.07626 1.08482 1.12061 1.14114 1.14937 1.18581 1.21853 1.23137 1.24914 1.30029 1.31548 1.35863 1.41242 1.42626 1.45124 1.50123 1.52941 1.68448 1.71196 22.29823 22.33442 22.41839 22.48085 22.53656 22.56276 22.56663 22.59011 22.59651 22.64094 22.64820 22.67568 22.69043 22.77913 31.47013 31.49520 31.52954 41.54285 41.55400</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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">9   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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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>
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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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13253 0.85916 0.97531 0.85811 1.19041 1.15230 1.03221 0.33341 0.31953 0.38028 1.13254 0.85913 0.97944 0.85434 1.25027 1.11391 1.00518 0.36700 0.27203 0.36530 1.15928 0.83088 0.83164 0.75157 0.93264 0.95919 1.15567 0.12387 0.09253 0.43245 1.16005 0.82988 0.91154 0.83187 0.80999 1.10480 0.90773 -0.04073 0.19685 0.28113 1.15915 0.83108 0.82554 0.74502 0.97209 0.99456 1.15667 0.13183 0.13007 0.48548 1.17422 0.81402 0.71858 0.65535 0.87454 0.87369 0.91573 0.13156 0.06276 0.18188 1.17430 0.81420 0.77228 0.27174 0.84740 0.90563 0.81922 -0.09228 0.07559 0.17880 1.17450 0.81405 0.78597 0.24479 0.90265 0.83288 0.75727 0.05515 0.09983 0.16465 1.17424 0.81434 0.72565 0.70024 0.91719 0.90600 0.88386 0.20000 0.20166 0.16011 1.17438 0.81411 0.76683 0.29854 0.83908 0.91687 0.82307 -0.11168 -0.14611 0.20994 1.17435 0.81410 0.75105 0.55139 0.89472 0.96542 0.76657 0.01685 0.17583 0.24306 1.17435 0.81408 0.75141 0.55798 0.96180 0.89848 0.76401 0.13141 0.10070 0.23575 1.17455 0.81403 0.78997 0.29121 0.91368 0.82160 0.74642 0.08933 0.08620 0.16566 1.17442 0.81413 0.75521 0.53268 0.93267 0.91847 0.75236 0.10923 -0.01539 0.24821 1.17442 0.81413 0.75511 0.52936 0.91189 0.94024 0.75155 -0.06064 0.14040 0.24896 1.17441 0.81418 0.75475 0.52988 0.92898 0.91605 0.76088 0.09992 0.02077 0.24978 1.17445 0.81404 0.76034 0.36018 0.87306 0.91854 0.77561 -0.11053 -0.15073 0.23323 1.17419 0.81429 0.72108 0.75176 0.92297 0.88854 0.92013 0.25122 0.18346 0.20007 1.17446 0.81416 0.75869 0.64657 0.94903 0.95066 0.70087 0.24074 0.15750 0.23876 0.50479 0.21394 0.50504 0.22581 0.50798 0.25084 0.51127 0.28613 0.49528 0.16162 0.50768 0.19509 0.50892 0.19213 0.51594 0.25912 0.51589 0.25706 0.51596 0.25734 0.50722 0.26299 0.50734 0.26395 0.50830 0.23902 0.51323 0.25834 0.50571 0.22984</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.233249 -0.199139 -0.269711 0.006891 -0.431497 -0.402333 0.233118 0.168274 -0.683288 0.414983 -0.353337 -0.389970 0.107354 -0.221988 -0.205423 -0.249603 0.351799 -0.827716 -0.631432 0.281270 0.269155 0.241181 0.202604 0.343106 0.297232 0.298956 0.224937 0.227054 0.226703 0.229794 0.228715 0.252680 0.228433 0.264451</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">2.29802901e+00 9.58193523e-01 1.97715740e-02</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">5.8410 2.4355 0.0503</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3286</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.8424 -113.6437 -114.4494</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.3179 -1.1335 -0.1164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.1361 -9.6652 -10.4709 15.3179 -1.1335 -0.1164</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">72.1986 -38.9355 -3.8237 12.2198 -22.8317 -1.5038 1.9420 7.8001 2.6894 -0.4499</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5778.1118 -1956.8963 -181.2984 -28.5634 14.5144 120.1809 -33.4699 49.1015 -40.6780 -1404.2330 -1302.2865 -365.1501 -19.8157 4.7128 -3.6359</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">-856.0666007</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.414E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.113E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.9706866,-7.1858527,-7.7848339,11.388513,-0.8427558,-0.0865675</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H15N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.298029 0.9581935 0.0197716</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="-1.83761499"
                        y3="2.83938757"
                        z3="-0.12294056">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000217048 -0.000073996 -0.000009737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000197309 -0.000254878 0.000045126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000493986 -0.000038388 0.000133624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000318312 0.000091957 -0.000112380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000082760 -0.000044592 -0.000035306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000122791 -0.000261064 0.000026249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017857 0.000124007 0.000027426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000108770 0.000264804 -0.000005617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010427 0.000085370 0.000085686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000335516 -0.000165554 -0.000065313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012187 0.000097112 0.000049813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004118 -0.000283231 0.000016875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000329131 0.000149825 -0.000052791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000042129 -0.000108265 -0.000052742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013482 0.000115956 0.000014672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000043540 0.000012272 0.000008646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000110151 0.000106842 0.000034888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000077561 0.000034719 -0.000042501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000148663 -0.000084645 0.000018575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000054907 0.000068947 -0.000011755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001727 0.000004325 -0.000020583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009419 -0.000001616 -0.000023664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006519 -0.000021196 -0.000015719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000025871 0.000027830 -0.000023973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000073243 0.000043803 -0.000059199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000018094 0.000074237 0.000025601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000011301 0.000032254 0.000044161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000020938 -0.000022284 -0.000030902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003812 0.000011528 -0.000001791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006669 0.000011016 0.000002267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000019289 0.000008851 0.000025280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000024950 -0.000031398 0.000013035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000017053 0.000010197 -0.000007199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000083357 0.000015257 -0.000000752</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.30828854"
                        y3="-1.99552092"
                        z3="-0.09296635"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.18316957"
                        y3="0.532196"
                        z3="-0.07047934"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.04408522"
                        y3="-0.22885952"
                        z3="-0.05344873"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.38401183"
                        y3="0.34875271"
                        z3="-0.11876202"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.55875523"
                        y3="2.1022825"
                        z3="-0.19201304"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.02438252"
                        y3="0.65926923"
                        z3="-0.11779465"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9740706"
                        y3="1.92052103"
                        z3="-0.13011469"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07158732"
                        y3="3.04571669"
                        z3="0.92183767"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40714465"
                        y3="-0.20307275"
                        z3="-0.00470921"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.65680714"
                        y3="0.47235879"
                        z3="0.00209079"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.35528037"
                        y3="-1.62038931"
                        z3="0.05161"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.98739277"
                        y3="-0.9346512"
                        z3="-0.10276878"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.84640044"
                        y3="-0.2842062"
                        z3="0.06501437"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.55662816"
                        y3="-2.3553575"
                        z3="0.1147677"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.80828024"
                        y3="-1.69627006"
                        z3="0.12181871"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.50175512"
                        y3="-0.90446575"
                        z3="-0.10284941"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.25133545"
                        y3="0.41883254"
                        z3="-0.10451886"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.14083134"
                        y3="-2.10553759"
                        z3="-0.09996203"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.80741411"
                        y3="2.53747465"
                        z3="-1.18069918"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.50614492"
                        y3="3.99206952"
                        z3="0.87285368"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.91814395"
                        y3="2.6022335"
                        z3="1.92051968"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.14532991"
                        y3="3.28083455"
                        z3="0.80138989"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.00944585"
                        y3="1.15661237"
                        z3="-0.12612285"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.68785829"
                        y3="1.56310033"
                        z3="-0.03930775"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.38331251"
                        y3="-2.11882498"
                        z3="0.04434113"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.80889747"
                        y3="0.23950862"
                        z3="0.06912878"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.51143739"
                        y3="-3.44919485"
                        z3="0.15856912"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.73783869"
                        y3="-2.27370486"
                        z3="0.17068512"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.01843472"
                        y3="1.02991923"
                        z3="0.79054385"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.02738031"
                        y3="1.02322761"
                        z3="-1.00651578"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.33962955"
                        y3="0.24469254"
                        z3="-0.09906299"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.23371668"
                        y3="-2.17660492"
                        z3="-0.09885463"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.56037514"
                        y3="-3.03432958"
                        z3="-0.09807964"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.1686999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N3O2/c1-9(2)13(18)15-12-10(3)14(19)17(16-12)11-7-5-4-6-8-11/h4-8,10,15H,1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,9,16,14,15,11,12,17,6,10,7,13,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:34O1O1NN2NCC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s1s3s6;s6;s3;s10;s10;s2s5;s11;s12;s14s15;s13;s17;s17;s6;s9;s9;s9;s5;s11;s12;s14;s15;s16;s18;s18;s18;s19;s19;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103840</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H15N3O2)]</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="-1.83762"
                        y3="2.83939"
                        z3="-0.12294"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.30829"
                        y3="-1.99552"
                        z3="-0.09297"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.18317"
                        y3="0.5322"
                        z3="-0.07048"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.04409"
                        y3="-0.22886"
                        z3="-0.05345"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.38401"
                        y3="0.34875"
                        z3="-0.11876"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.55876"
                        y3="2.10228"
                        z3="-0.19201"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.02438"
                        y3="0.65927"
                        z3="-0.1178"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.97407"
                        y3="1.92052"
                        z3="-0.13012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07159"
                        y3="3.04572"
                        z3="0.92184"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40715"
                        y3="-0.20307"
                        z3="-0.00471"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.65681"
                        y3="0.47236"
                        z3="0.00209"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.35528"
                        y3="-1.62039"
                        z3="0.05161"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.98739"
                        y3="-0.93465"
                        z3="-0.10277"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.8464"
                        y3="-0.28421"
                        z3="0.06501"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.55663"
                        y3="-2.35536"
                        z3="0.11477"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.80828"
                        y3="-1.69627"
                        z3="0.12182"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.50176"
                        y3="-0.90447"
                        z3="-0.10285"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.25134"
                        y3="0.41883"
                        z3="-0.10452"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.14083"
                        y3="-2.10554"
                        z3="-0.09996"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.80741"
                        y3="2.53748"
                        z3="-1.1807"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.50615"
                        y3="3.99207"
                        z3="0.87285"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.91814"
                        y3="2.60223"
                        z3="1.92052"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.14533"
                        y3="3.28084"
                        z3="0.80139"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.00945"
                        y3="1.15661"
                        z3="-0.12612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.68786"
                        y3="1.5631"
                        z3="-0.03931"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.38331"
                        y3="-2.11883"
                        z3="0.04434"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.8089"
                        y3="0.23951"
                        z3="0.06913"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.51144"
                        y3="-3.4492"
                        z3="0.15857"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.73784"
                        y3="-2.27371"
                        z3="0.17069"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.01844"
                        y3="1.02992"
                        z3="0.79054"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.02738"
                        y3="1.02323"
                        z3="-1.00652"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.33963"
                        y3="0.24469"
                        z3="-0.09906"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.23372"
                        y3="-2.1766"
                        z3="-0.09886"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.56038"
                        y3="-3.03433"
                        z3="-0.09808"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C 14 H 15 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.1686999999999</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/C14H15N3O2/c1-9(2)13(18)15-12-10(3)14(19)17(16-12)11-7-5-4-6-8-11/h4-8,10,15H,1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,9,16,14,15,11,12,17,6,10,7,13,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:34O1O1NN2NCC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s1s3s6;s6;s3;s10;s10;s2s5;s11;s12;s14s15;s13;s17;s17;s6;s9;s9;s9;s5;s11;s12;s14;s15;s16;s18;s18;s18;s19;s19;/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-6775.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=000103840-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">000103840</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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">0.000496 0.000114 0.016377 0.005518</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.004143e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1338.5391692495</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-1.837615"
                                 y3="2.839388"
                                 z3="-0.122941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.308289"
                                 y3="-1.995521"
                                 z3="-0.092966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.18317"
                                 y3="0.532196"
                                 z3="-0.070479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.044085"
                                 y3="-0.22886"
                                 z3="-0.053449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.384012"
                                 y3="0.348753"
                                 z3="-0.118762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.558755"
                                 y3="2.102282"
                                 z3="-0.192013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.024383"
                                 y3="0.659269"
                                 z3="-0.117795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.974071"
                                 y3="1.920521"
                                 z3="-0.130115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.071587"
                                 y3="3.045717"
                                 z3="0.921838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.407145"
                                 y3="-0.203073"
                                 z3="-0.004709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.656807"
                                 y3="0.472359"
                                 z3="0.002091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.35528"
                                 y3="-1.620389"
                                 z3="0.05161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.987393"
                                 y3="-0.934651"
                                 z3="-0.102769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.8464"
                                 y3="-0.284206"
                                 z3="0.065014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.556628"
                                 y3="-2.355357"
                                 z3="0.114768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.80828"
                                 y3="-1.69627"
                                 z3="0.121819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.501755"
                                 y3="-0.904466"
                                 z3="-0.102849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.251335"
                                 y3="0.418833"
                                 z3="-0.104519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.140831"
                                 y3="-2.105538"
                                 z3="-0.099962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.807414"
                                 y3="2.537475"
                                 z3="-1.180699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.506145"
                                 y3="3.99207"
                                 z3="0.872854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.918144"
                                 y3="2.602233"
                                 z3="1.92052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.14533"
                                 y3="3.280835"
                                 z3="0.80139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.009446"
                                 y3="1.156612"
                                 z3="-0.126123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.687858"
                                 y3="1.5631"
                                 z3="-0.039308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.383313"
                                 y3="-2.118825"
                                 z3="0.044341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.808897"
                                 y3="0.239509"
                                 z3="0.069129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.511437"
                                 y3="-3.449195"
                                 z3="0.158569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.737839"
                                 y3="-2.273705"
                                 z3="0.170685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.018435"
                                 y3="1.029919"
                                 z3="0.790544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.02738"
                                 y3="1.023228"
                                 z3="-1.006516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.33963"
                                 y3="0.244693"
                                 z3="-0.099063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.233717"
                                 y3="-2.176605"
                                 z3="-0.098855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.560375"
                                 y3="-3.03433"
                                 z3="-0.09808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O2/c1-9(2)13(18)15-12-10(3)14(19)17(16-12)11-7-5-4-6-8-11/h4-8,10,15H,1H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,9,16,14,15,11,12,17,6,10,7,13,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:34O1O1NN2NCC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s1s3s6;s6;s3;s10;s10;s2s5;s11;s12;s14s15;s13;s17;s17;s6;s9;s9;s9;s5;s11;s12;s14;s15;s16;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.369126 0.000000 2.398788 4.310469 0.000000 3.599968 2.872155 1.444178 0.000000 4.901573 2.345639 3.572222 2.411050 0.000000 2.508124 4.456755 2.348243 2.391298 2.532152 0.000000 3.597774 2.949058 2.211713 1.324348 1.394637 1.518092 0.000000 1.260982 5.109858 1.405249 2.379571 3.707736 1.544805 2.363203 0.000000 3.097998 5.288983 3.519433 3.567884 3.174732 1.547168 2.603497 2.560740 0.000000 3.097566 5.045392 1.429357 2.451850 4.824179 3.761158 3.540029 2.564972 4.849196 0.000000 2.987962 6.456147 2.475425 3.767147 6.043292 4.523858 4.686454 3.051512 5.461302 1.420531 0.000000 4.493112 4.680866 2.454052 2.775670 5.134923 4.733839 4.080154 3.805103 5.854337 1.419382 2.464958 0.000000 6.125723 1.259652 4.421117 3.027150 1.418256 3.889628 2.528679 4.883232 4.534695 5.444801 6.792354 5.388713 0.000000 4.341077 7.358202 3.755546 4.892233 7.260390 5.914143 5.948921 4.460250 6.844348 2.441600 1.411199 2.826879 7.862540 0.000000 5.476941 5.879616 3.742403 4.185143 6.531305 6.074622 5.488872 5.001270 7.158445 2.442931 2.831733 1.409753 6.699995 2.440421 0.000000 5.427426 7.126096 4.259632 5.072421 7.481247 6.582747 6.294914 5.276913 7.596006 2.830388 2.458287 2.455177 7.836008 1.413720 1.414595 0.000000 7.362368 2.449855 5.863738 4.508847 2.460822 4.959409 3.812821 6.161653 5.331039 6.945105 8.274587 6.896037 1.514663 9.370214 8.190847 9.346346 0.000000 7.490837 3.806673 6.435594 5.247625 2.868215 4.986177 4.233805 6.404015 5.042244 7.684338 8.908941 7.876763 2.637680 10.123599 9.237122 10.282059 1.520853 0.000000 8.552867 2.834686 6.852116 5.431473 3.691063 6.221707 4.958792 7.321345 6.643662 7.784625 9.168119 7.513323 2.451179 10.153288 8.703695 9.959995 1.360515 2.526793 0.000000 2.864643 4.897330 3.035812 3.083176 2.898944 1.108478 2.168986 2.158251 2.179165 4.384854 5.058949 5.367406 4.239092 6.440442 6.683031 7.152424 5.163030 5.039369 6.442365 0.000000 2.795263 6.327067 3.964138 4.346008 4.217042 2.169795 3.515326 2.736476 1.103498 5.182335 5.520576 6.353101 5.601876 6.898469 7.574341 7.820766 6.394760 6.019976 7.720590 2.534500 0.000000 3.438922 5.208260 3.558743 3.560284 3.374257 2.200433 2.818000 2.872336 1.103444 4.757499 5.398788 5.660271 4.570015 6.708532 6.918238 7.382709 5.406776 5.257810 6.639017 3.103871 1.788573 0.000000 4.112556 5.354098 4.403871 4.178988 3.082329 2.212026 2.995669 3.528288 1.105763 5.788993 6.495476 6.696242 4.392823 7.882643 8.046766 8.578233 4.887446 4.319606 6.228842 2.504252 1.788264 1.794140 0.000000 5.130862 3.229344 4.239224 3.273863 1.021694 2.627645 2.046435 4.056104 2.902109 5.585959 6.702505 6.043477 2.091510 7.989168 7.450187 8.325698 2.544714 2.360265 3.896808 2.804970 3.912070 3.263757 2.473722 0.000000 2.249290 6.972836 2.708726 4.139894 6.192621 4.283428 4.798780 2.738729 5.076837 2.181923 1.091968 3.452337 7.127536 2.183035 3.923680 3.450333 8.553519 9.012368 9.560771 4.739161 4.931693 5.112336 6.138686 6.710190 0.000000 4.981792 3.696212 2.661044 2.370442 4.506471 4.652444 3.679823 4.063770 5.785242 2.172727 3.447433 1.092342 4.530671 3.919085 2.187283 3.451805 6.010853 7.104958 6.525753 5.289720 6.449769 5.577198 6.494673 5.482142 4.344479 0.000000 4.750510 8.420828 4.637080 5.872971 8.195791 6.639662 6.848712 5.122601 7.479504 3.431217 2.165688 3.922626 8.875974 1.095762 3.436296 2.179736 10.375346 11.063049 11.199303 7.114653 7.389685 7.366356 8.547257 8.868054 2.502490 5.014793 0.000000 6.513617 6.003803 4.617874 4.801796 7.018379 6.892624 6.126134 5.946042 7.985648 3.432700 3.927366 2.166257 6.973236 3.436282 1.095647 2.180802 8.411613 9.582120 8.759794 7.502422 8.486671 7.703599 8.815074 7.988518 5.019301 2.512338 4.346592 0.000000 6.437522 8.055251 5.355021 6.136960 8.539645 7.676452 7.376531 6.354172 8.673452 3.925787 3.449636 3.447130 8.831620 2.182644 2.183455 1.095399 10.334356 11.317572 10.883335 8.234927 8.873574 8.434382 9.664112 9.400541 4.355180 4.359111 2.516269 2.517695 0.000000 7.149409 4.156774 6.280843 5.200097 2.868974 4.690856 4.112774 6.127880 4.433767 7.569144 8.728823 7.870313 2.963558 9.978391 9.243834 10.219766 2.192477 1.108515 3.261759 4.887865 5.398321 4.534468 3.649859 2.211869 8.761990 7.173129 10.880088 9.655080 11.269232 0.000000 7.155927 4.164238 6.299858 5.225829 2.868871 4.668660 4.116585 6.131120 4.843275 7.601289 8.759900 7.912775 2.968433 10.017439 9.292863 10.266889 2.192920 1.108624 3.259431 4.486803 5.726048 5.286456 4.083078 2.205661 8.785347 7.216217 10.917698 9.709345 11.320137 1.797095 0.000000 8.579065 4.611974 7.528346 6.313495 3.957036 6.072709 5.331423 7.503305 6.053119 8.758737 9.999541 8.893969 3.553640 11.199729 10.234349 11.317775 2.167571 1.102153 2.638315 6.085409 7.001214 6.247337 5.255580 3.452891 10.113965 8.077786 12.149692 10.524006 12.340192 1.775820 1.775271 0.000000 9.503008 3.929607 7.896114 6.489015 4.604135 7.107935 5.931248 8.290936 7.413639 8.863870 10.239613 8.608303 3.475785 11.241753 9.794307 11.054642 2.148964 2.775141 1.095195 7.268955 8.473597 7.427684 6.878154 4.637564 10.603141 7.618595 12.283744 9.831265 11.974984 3.542561 3.538083 2.423613 0.000000 8.685359 2.480129 6.760856 5.316910 4.022715 6.512033 5.113345 7.428436 7.083703 7.521374 8.934707 7.060306 2.623537 9.801898 8.148131 9.466280 2.130676 3.521619 1.095257 6.804542 8.170055 7.007955 6.820762 4.468799 9.443154 6.015468 10.875099 8.086540 10.329763 4.185402 4.184152 3.730649 1.880363 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H15N3O2</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="-1.960016"
                                 y3="2.766047"
                                 z3="-0.276747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.215686"
                                 y3="-2.034477"
                                 z3="0.013495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.291707"
                                 y3="0.467796"
                                 z3="-0.116782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.059979"
                                 y3="-0.283366"
                                 z3="-0.051567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.276891"
                                 y3="0.306989"
                                 z3="-0.112241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.441663"
                                 y3="2.043155"
                                 z3="-0.283869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.915424"
                                 y3="0.6079"
                                 z3="-0.141748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.090651"
                                 y3="1.853682"
                                 z3="-0.233493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.934139"
                                 y3="3.03708"
                                 z3="0.794699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.511747"
                                 y3="-0.27237"
                                 z3="-0.034824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.765644"
                                 y3="0.394119"
                                 z3="-0.072829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.451639"
                                 y3="-1.685567"
                                 z3="0.083104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.88813"
                                 y3="-0.970362"
                                 z3="-0.033424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.951134"
                                 y3="-0.367209"
                                 z3="0.007633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.649023"
                                 y3="-2.425389"
                                 z3="0.162724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.904809"
                                 y3="-1.775233"
                                 z3="0.125649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.402146"
                                 y3="-0.929793"
                                 z3="-0.015752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.143293"
                                 y3="0.397337"
                                 z3="-0.064956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.048723"
                                 y3="-2.125207"
                                 z3="0.046877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.70026"
                                 y3="2.437168"
                                 z3="-1.287167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.363394"
                                 y3="3.976543"
                                 z3="0.697911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.770672"
                                 y3="2.635869"
                                 z3="1.809537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.007833"
                                 y3="3.274186"
                                 z3="0.677759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.897241"
                                 y3="1.118069"
                                 z3="-0.146504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.803065"
                                 y3="1.481834"
                                 z3="-0.161533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.476523"
                                 y3="-2.177158"
                                 z3="0.109528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.916901"
                                 y3="0.149566"
                                 z3="-0.02291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.597475"
                                 y3="-3.515998"
                                 z3="0.254138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.831246"
                                 y3="-2.356415"
                                 z3="0.187629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.895033"
                                 y3="1.044699"
                                 z3="0.79997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.927138"
                                 y3="0.960865"
                                 z3="-0.994881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.232508"
                                 y3="0.231082"
                                 z3="-0.038317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.141932"
                                 y3="-2.188642"
                                 z3="0.064792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.474183"
                                 y3="-3.057031"
                                 z3="0.081438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 15 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H15N3O2/c1-9(2)13(18)15-12-10(3)14(19)17(16-12)11-7-5-4-6-8-11/h4-8,10,15H,1H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,9,16,14,15,11,12,17,6,10,7,13,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:34O1O1NN2NCC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s1s3s6;s6;s3;s10;s10;s2s5;s11;s12;s14s15;s13;s17;s17;s6;s9;s9;s9;s5;s11;s12;s14;s15;s16;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6953529 0.1968015 0.1552295</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9031 LenP2D= 29078.</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= 220 RedAO= T EigKep= 8.50D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34.</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">-855.622390192308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.773615981414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.848774210895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-855.551232622794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.777616641381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-855.956382099474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.405149476680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.003237063217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046854963743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.062659655264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059422592047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.065678802849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003019147585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066323032870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000644230021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066511045976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188013106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066538378237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027332261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066601936829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063558593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066601568805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000368025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066602253259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000684455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066602314809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066602357755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066602363008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066602363159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.066602363189</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">-856.066602363192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-856.066602363</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.519670759478e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.672022339490e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.625449491930e+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=301063847.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166822 IEndB=      166822 NGot=   402653184 MDV=   106986158</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986158 LenY=   106937317</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=  24310 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652620 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=300907179.</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= 24310 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 6.52D+02 1.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.76D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.77D-01 7.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.95D-04 1.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 5.10D-08 1.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.79D-12 2.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 8.99D-16 2.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 497 with 105 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 196.42 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">295.812 -4.541 209.520 -0.027 -5.721 83.932</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">485.161 -26.178 447.571 -1.481 -22.245 131.789</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">PT2488.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T07:40:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.75568 -18.75235 -14.07849 -14.06944 -14.04391 -10.02363 -10.01530 -9.99856 -9.95172 -9.94904 -9.94376 -9.92666 -9.92140 -9.91785 -9.90025 -9.89990 -9.89755 -9.89698 -9.89587 -0.98575 -0.96831 -0.93995 -0.88635 -0.80274 -0.75949 -0.74765 -0.74495 -0.67676 -0.66929 -0.65127 -0.64375 -0.61866 -0.57664 -0.55924 -0.54046 -0.52841 -0.50535 -0.47125 -0.46440 -0.45809 -0.44896 -0.43116 -0.41893 -0.41108 -0.40232 -0.39183 -0.38507 -0.38270 -0.38173 -0.37807 -0.36958 -0.36404 -0.36304 -0.35183 -0.35062 -0.33660 -0.32846 -0.31604 -0.31503 -0.29744 -0.28327 -0.26292 -0.24821 -0.23566 -0.22584 -0.21923 -0.20814 -0.18613</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.09988 -0.06488 -0.04053 -0.02885 0.00377 0.01679 0.02816 0.06291 0.07914 0.08793 0.09574 0.10100 0.10989 0.11341 0.11589 0.12328 0.13255 0.13729 0.14060 0.14176 0.14640 0.14808 0.15796 0.16039 0.17191 0.17661 0.18004 0.19181 0.20294 0.20488 0.21580 0.21879 0.22958 0.23732 0.24619 0.24984 0.26161 0.26514 0.26647 0.27622 0.27832 0.28190 0.28947 0.30175 0.30537 0.31392 0.32112 0.32926 0.33152 0.34063 0.34714 0.34872 0.35800 0.36318 0.37057 0.37737 0.38108 0.38600 0.38945 0.39899 0.40594 0.41118 0.41266 0.42653 0.43559 0.44377 0.44982 0.45592 0.46775 0.47373 0.48280 0.49391 0.49802 0.50460 0.51549 0.52562 0.54418 0.54850 0.57255 0.58463 0.59653 0.61181 0.62850 0.63460 0.64048 0.64207 0.66699 0.67188 0.70254 0.71815 0.74010 0.77997 0.78646 0.79036 0.80622 0.83754 0.86037 0.87760 0.88063 0.90296 0.91285 0.92055 0.94132 0.94985 0.96097 0.96963 0.98334 0.99404 1.01535 1.02652 1.03571 1.04660 1.05994 1.07185 1.07625 1.08481 1.12061 1.14114 1.14937 1.18580 1.21853 1.23137 1.24914 1.30030 1.31549 1.35863 1.41243 1.42627 1.45125 1.50123 1.52941 1.68449 1.71197 22.29823 22.33442 22.41839 22.48085 22.53656 22.56275 22.56663 22.59011 22.59651 22.64094 22.64820 22.67568 22.69043 22.77913 31.47013 31.49520 31.52954 41.54285 41.55401</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.233257 -0.199122 -0.269691 0.006864 -0.431506 -0.402333 0.233200 0.168255 -0.683302 0.414950 -0.353343 -0.389913 0.107304 -0.222007 -0.205413 -0.249589 0.351811 -0.827706 -0.631440 0.281255 0.269157 0.241186 0.202605 0.343101 0.297224 0.298954 0.224939 0.227048 0.226693 0.229792 0.228713 0.252678 0.228438 0.264454</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O 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="19">-0.233257 -0.199122 -0.269691 0.006864 -0.088405 -0.121078 0.233200 0.168255 0.029645 0.414950 -0.056119 -0.090960 0.107304 0.002932 0.021635 -0.022896 0.351811 -0.116522 -0.138548</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">2.29154136e+00 9.73941034e-01 7.38730425e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.95812162e+02 -4.54108346e+00 2.09519599e+02 -2.74196154e-02 -5.72125139e+00 8.39320295e+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">-2.8966 -1.1295 -0.0006 -0.0002 0.0001 1.8013 30.2680 39.5068 53.1110</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">30.1395 39.5019 53.1103 59.5427 61.7688 71.7317 120.7572 146.8451 201.1246 211.8917 219.9686 229.4104 239.6340 266.0254 290.0616 334.2647 346.9682 368.8609 379.6948 410.6084 420.5344 435.0137 518.5473 547.2000 580.4619 596.9762 613.5816 617.4398 641.1671 649.0013 679.7143 694.4291 701.6720 768.4893 770.7905 787.8151 829.8266 858.4584 885.7485 910.2531 935.2031 943.2424 985.0605 991.2169 994.5336 998.4759 999.5734 1009.5082 1030.2396 1043.0091 1049.2762 1068.5677 1083.4518 1100.0158 1130.9245 1160.5641 1172.2907 1189.3847 1212.4000 1261.5601 1274.1216 1294.3822 1323.9591 1358.2887 1383.6989 1391.6715 1396.5180 1413.5839 1447.7558 1469.0060 1473.9532 1481.0472 1482.5068 1485.2926 1504.1543 1576.5553 1593.3946 1607.1746 1611.0614 1634.3331 1658.8667 2959.5646 2987.9159 2995.7226 3033.3249 3083.2814 3091.6253 3104.0646 3105.0036 3128.7398 3141.0344 3160.6004 3184.7270 3188.2693 3217.9160 3543.3863</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">3.6115 4.0797 4.1852 5.1901 4.5065 6.2475 4.6648 4.4290 3.2256 3.5314 1.1673 1.2950 2.5295 4.9946 7.5170 4.5431 5.4880 5.0861 3.9894 2.9886 4.1667 4.0514 3.5801 4.3332 4.4046 4.7710 5.7884 1.2418 2.5328 2.4250 5.8684 5.5598 2.1325 2.9301 1.9370 2.1525 3.8667 1.2415 4.1739 4.5328 1.4119 1.9908 6.1598 1.3506 1.3140 1.3829 1.2987 2.7556 2.1017 2.6557 1.5058 1.7381 2.6299 2.0111 2.7309 3.1424 1.0530 1.1767 1.5879 1.5916 2.8234 3.6536 1.3727 3.3159 9.0203 1.1768 1.2288 1.2401 2.3872 1.1545 1.1805 1.0544 1.0473 2.4082 2.0192 5.7187 7.0388 4.6968 5.8300 11.1762 5.5607 1.0394 1.0369 1.0812 1.0983 1.0991 1.0953 1.1013 1.0619 1.0853 1.0909 1.0973 1.0946 1.0962 1.1157 1.0761</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0019 0.0038 0.0070 0.0108 0.0101 0.0189 0.0401 0.0563 0.0769 0.0934 0.0333 0.0402 0.0856 0.2083 0.3726 0.2991 0.3893 0.4077 0.3389 0.2969 0.4342 0.4517 0.5672 0.7645 0.8744 1.0018 1.2840 0.2789 0.6135 0.6018 1.5974 1.5797 0.6186 1.0195 0.6780 0.7871 1.5688 0.5391 1.9294 2.2128 0.7276 1.0436 3.5216 0.7818 0.7658 0.8123 0.7645 1.6545 1.3143 1.7022 0.9768 1.1693 1.8189 1.4337 2.0579 2.4937 0.8526 0.9808 1.3752 1.4925 2.7005 3.6066 1.4177 3.6044 10.1755 1.3429 1.4119 1.4600 2.9480 1.4679 1.5111 1.3627 1.3562 3.1302 2.6917 8.3746 10.5292 7.1478 8.9155 17.5883 9.0158 5.3639 5.4539 5.7169 5.9541 6.1562 6.1683 6.2519 6.0318 6.2593 6.3412 6.4584 6.5411 6.5653 6.8066 7.9606</array>
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               <property>
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                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.1686999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H15N3O2/c1-9(2)13(18)15-12-10(3)14(19)17(16-12)11-7-5-4-6-8-11/h4-8,10,15H,1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,9,16,14,15,11,12,17,6,10,7,13,8,5,4,3,2,1/E:(5,6)(7,8)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:34O1O1NN2NCC3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;s3;;;s4s5s6;s1s3s6;s6;s3;s10;s10;s2s5;s11;s12;s14s15;s13;s17;s17;s6;s9;s9;s9;s5;s11;s12;s14;s15;s16;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
