<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-May-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="5.1491"
                        y3="-0.2821"
                        z3="-0.6288"/>
                  <atom elementType="O" id="a2" x3="2.0981" y3="2.8636" z3="1.6105"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.8899"
                        y3="0.6194"
                        z3="-0.2756"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.0537"
                        y3="-1.9429"
                        z3="0.4137"/>
                  <atom elementType="N" id="a5" x3="3.3290" y3="1.5847" z3="0.0946"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.6471"
                        y3="-0.0244"
                        z3="-0.1021"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1772"
                        y3="-1.3049"
                        z3="0.2421"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.4963"
                        y3="-0.9938"
                        z3="0.8895"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5689"
                        y3="0.3082"
                        z3="-0.9222"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3063"
                        y3="-1.4475"
                        z3="0.1680"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.2672"
                        y3="-1.6311"
                        z3="1.0607"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3398"
                        y3="-0.3290"
                        z3="-0.7507"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5992"
                        y3="-0.1405"
                        z3="0.2808"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3331"
                        y3="-2.3995"
                        z3="-0.2252"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.1246"
                        y3="-0.0713"
                        z3="0.0393"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.9480"
                        y3="1.9851"
                        z3="-0.7580"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.9663"
                        y3="0.3489"
                        z3="0.0075"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5999"
                        y3="-2.0673"
                        z3="-0.4958"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.0097"
                        y3="-0.6554"
                        z3="-0.3976"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.3732"
                        y3="2.5034"
                        z3="0.4674"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.6413"
                        y3="3.0763"
                        z3="-0.7179"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.3120"
                        y3="-1.2670"
                        z3="1.5528"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.6588"
                        y3="1.0449"
                        z3="-1.7155"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0079"
                        y3="-2.9053"
                        z3="0.7325"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1628"
                        y3="-2.3826"
                        z3="1.8398"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.5346"
                        y3="-0.0689"
                        z3="-1.4328"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.8520"
                        y3="0.5700"
                        z3="0.6130"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.0428"
                        y3="-3.4443"
                        z3="-0.3031"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.3133"
                        y3="-0.0566"
                        z3="1.1179"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.1031"
                        y3="-1.1106"
                        z3="-0.3076"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.9802"
                        y3="0.4063"
                        z3="-0.4514"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.8231"
                        y3="2.0180"
                        z3="-1.8454"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.9138"
                        y3="2.4465"
                        z3="-0.5233"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.1786"
                        y3="2.6092"
                        z3="-0.2892"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3374"
                        y3="-2.8051"
                        z3="-0.7867"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.3361"
                        y3="3.6622"
                        z3="-1.3258"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.8391"
                        y3="3.7336"
                        z3="-0.3698"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.1980"
                        y3="2.2835"
                        z3="-1.3254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19009999999986</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/C16H17N3O2/c1-11(20)17-15-10-13(6-9-16(15)21)18-12-4-7-14(8-5-12)19(2)3/h4-10,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,11,12,14,8,9,18,13,20,7,10,6,17,19,5,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:38O1O1NNN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s4;s7s8;s7s9;s10;s10;s3;s3;s5s13;s14;s1s17s18;s2s5;s20;s8;s9;s4;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s21;s21;s21;/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-26595.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=000047454.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000047454</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 14 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 2 2 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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="39">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 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 18 18 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">19 20 6 15 16 7 10 24 17 20 8 9 11 12 11 22 12 23 13 14 25 26 17 27 18 28 29 30 31 32 33 34 19 19 35 21 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2211 1.2297 1.4104 1.4494 1.4496 1.397 1.3692 1.0149 1.2909 1.3772 1.3949 1.3949 1.4016 1.4016 1.395 1.0863 1.395 1.0863 1.3442 1.4544 1.0875 1.0869 1.4776 1.0833 1.3373 1.0872 1.0951 1.0959 1.0959 1.095 1.0958 1.096 1.5038 1.4734 1.083 1.5063 1.0934 1.094 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 6 15 7 7 10 17 3 3 8 4 4 11 6 6 11 6 6 12 4 4 13 7 7 8 7 7 9 10 10 17 10 10 18 3 3 3 29 29 30 3 3 3 32 32 33 5 5 13 14 14 19 1 1 17 2 2 5 20 20 20 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">15 16 16 10 24 24 20 8 9 9 11 12 12 11 22 22 12 23 23 13 14 14 8 25 25 9 26 26 17 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 19 19 19 35 35 17 18 18 5 21 21 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">120.4248 120.4195 119.1526 128.2266 115.5887 116.1523 117.5099 119.9965 119.9974 120.0061 120.4757 120.4782 119.0461 119.9978 121.849 118.149 119.9891 121.8078 118.1927 122.418 117.2291 120.3528 120.4751 120.3031 119.2215 120.4858 121.6834 117.7922 120.5414 120.8761 118.5339 124.1173 117.3815 118.5011 110.7561 111.4972 111.1082 109.1412 107.4964 106.672 110.7446 111.1467 111.4693 107.4917 109.1212 106.699 124.3733 117.5535 118.0731 119.21 122.0192 118.7708 119.6215 122.673 117.7054 127.0365 120.7568 112.2065 109.4229 109.5388 111.0173 108.7184 109.7221 108.3813</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">15 15 16 16 6 6 6 16 16 16 6 6 6 15 15 15 10 10 24 24 7 7 24 24 20 20 17 17 3 3 9 9 3 3 8 8 4 4 12 12 4 4 11 11 6 6 22 22 6 6 23 23 4 4 14 14 4 4 13 13 10 10 27 27 10 10 28 28 5 5 13 13 14 14 35 35 2 2 2 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 10 10 10 10 17 17 20 20 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">8 9 8 9 29 30 31 29 30 31 32 33 34 32 33 34 11 12 11 12 13 14 13 14 13 19 2 21 11 22 11 22 12 23 12 23 8 25 8 25 9 26 9 26 7 25 7 25 7 26 7 26 17 27 17 27 18 28 18 28 5 19 5 19 19 35 19 35 1 18 1 18 1 17 1 17 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-30.005 149.9878 149.3535 -30.6538 79.8092 -41.9358 -160.7885 -99.5574 138.6977 19.8449 79.7156 -160.8705 -41.9766 -100.9178 18.4961 137.39 -150.0441 29.9276 32.1242 -147.9041 30.1413 -149.9575 -152.0373 27.8639 -0.0108 -179.9146 90.1681 -89.9946 179.968 -0.7891 -0.0247 179.2182 -179.9806 -1.1725 0.0121 178.8203 179.9875 0.1996 0.0154 -179.7725 179.9998 2.3073 -0.0281 -177.7206 0.0108 179.801 -179.2598 0.5304 0.0145 177.7949 -178.8363 -1.0559 179.9053 2.4772 0.0071 -177.421 -179.9142 0.2001 -0.0109 -179.8965 -179.8985 0.0048 -2.4111 177.4923 0.0013 -179.9525 179.8858 -0.068 -0.0115 179.8963 -179.9215 -0.0137 179.9155 0.0107 -0.1292 179.966 114.18 -4.9116 -124.5684 -65.6689 175.2395 55.5827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">195</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 66195 LenC2= 11015 LenP2D= 35033.</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= 244 RedAO= T EigKep= 3.71D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 17 out of a maximum of 195</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="108">0.00095 0.00386 0.00727 0.00944 0.01038 0.01143 0.01261 0.01620 0.01633 0.01711 0.01860 0.01938 0.01974 0.01982 0.02026 0.02096 0.02113 0.02117 0.02132 0.02144 0.02166 0.02179 0.02196 0.02302 0.02425 0.02519 0.02805 0.04200 0.04310 0.07203 0.07265 0.07274 0.07387 0.07538 0.07748 0.13739 0.15673 0.15906 0.15980 0.15989 0.15997 0.16000 0.16000 0.16002 0.16008 0.16016 0.16028 0.16050 0.16078 0.16255 0.16341 0.16442 0.16806 0.21862 0.21999 0.22903 0.23264 0.23357 0.24112 0.24462 0.24699 0.24972 0.24999 0.25020 0.25092 0.25376 0.27153 0.31030 0.31564 0.32138 0.33383 0.34045 0.34134 0.34147 0.34187 0.34235 0.34264 0.34363 0.34419 0.34463 0.34776 0.35006 0.35111 0.35206 0.35367 0.35494 0.35629 0.35639 0.37190 0.38449 0.39114 0.39415 0.42027 0.42745 0.44740 0.45203 0.45478 0.46327 0.46599 0.47215 0.47531 0.49364 0.53618 0.55718 0.61440 0.67924 0.87308 0.92762</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.68315851D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00161027 0.00000160 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000096 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="185">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 R36 R37 R38 R39 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 A59 A60 A61 A62 A63 A64 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 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="185">2.39631 2.40949 2.63740 2.77556 2.77710 2.68351 2.63435 1.93380 2.51738 2.64186 2.70848 2.70759 2.68687 2.68495 2.64965 2.06543 2.65111 2.06544 2.63981 2.77876 2.07426 2.06440 2.72954 2.06227 2.58554 2.07762 2.09554 2.09574 2.08035 2.09544 2.08045 2.09476 2.89048 2.79847 2.06909 2.87852 2.08901 2.08092 2.08689 2.09566 2.09487 2.09258 2.27741 1.99669 2.00715 2.22149 2.11920 2.11885 2.04514 2.06164 2.15845 2.06172 2.11029 2.10313 2.06968 2.12200 2.09931 2.06186 2.19358 1.99193 2.09730 2.11930 2.08711 2.07666 2.10755 2.10144 2.07366 2.11441 2.11641 2.04876 2.12351 2.06202 2.09765 1.95009 1.95140 1.90995 1.88562 1.88204 1.88220 1.95118 1.91009 1.94876 1.88247 1.88556 1.88335 2.18277 2.02166 2.07871 2.12082 2.13027 2.03205 2.14337 2.10840 2.03142 2.16008 2.13788 1.97919 1.90593 1.91795 1.93718 1.90430 1.86750 1.92996 0.00934 -3.13579 3.13756 -0.00757 1.04874 -1.06718 3.13186 -2.07951 2.08776 0.00361 1.07857 -3.12017 -1.03616 -2.07637 0.00808 2.09209 -2.68855 0.51055 0.38191 -2.70217 0.15372 -3.01759 -2.91640 0.19547 0.18046 -2.97154 0.79805 -2.45900 -3.12146 0.00632 0.02353 -3.13188 3.12771 -0.02026 -0.01728 3.11794 -3.10332 0.05505 -0.01600 -3.14081 3.10635 0.00022 0.02227 -3.08386 -0.00719 3.11772 -3.13523 -0.01031 -0.00560 3.10109 -3.14095 -0.03426 3.12858 0.08055 0.01835 -3.02967 -3.11867 0.02816 -0.00499 -3.14135 3.11710 -0.01378 -0.11457 3.03774 -0.01286 3.13982 3.12340 -0.00711 0.00503 -3.13518 3.13687 -0.00334 -3.12377 0.01647 0.00733 -3.13562 1.77733 -0.31088 -2.45116 -1.25048 2.94449 0.80422</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="185">0.00000 0.00009 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00006 -0.00013 -0.00001 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00007 -0.00005 -0.00006 0.00002 0.00004 0.00008 -0.00004 0.00006 -0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="185">-0.00004 0.00010 0.00008 -0.00011 -0.00008 0.00008 0.00009 -0.00003 -0.00019 -0.00026 0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00007 -0.00001 0.00002 0.00006 0.00003 -0.00001 0.00009 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00011 -0.00005 0.00015 -0.00016 0.00013 0.00005 0.00069 -0.00009 0.00003 0.00006 -0.00002 -0.00006 0.00008 -0.00002 -0.00008 0.00010 -0.00004 -0.00001 0.00005 0.00003 0.00001 -0.00005 -0.00006 -0.00004 0.00009 -0.00003 -0.00008 0.00012 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00009 0.00003 0.00004 -0.00006 -0.00011 0.00000 0.00009 0.00005 0.00003 -0.00015 -0.00005 0.00002 -0.00018 0.00013 0.00005 0.00008 -0.00008 0.00000 0.00000 0.00011 -0.00011 -0.00027 0.00008 0.00019 0.00001 -0.00005 -0.00002 0.00007 0.00003 -0.00002 -0.00010 -0.00008 -0.00060 -0.00058 0.00079 0.00078 0.00073 0.00129 0.00128 0.00123 0.00135 0.00125 0.00133 0.00085 0.00075 0.00083 -0.00017 -0.00011 0.00028 0.00033 0.00130 0.00119 0.00085 0.00074 0.00109 0.00103 0.00031 0.00027 0.00008 0.00004 0.00006 0.00002 -0.00012 -0.00029 -0.00010 -0.00027 -0.00003 0.00010 -0.00009 0.00004 0.00000 0.00007 0.00006 0.00013 0.00003 -0.00010 0.00008 -0.00005 0.00004 -0.00003 0.00021 0.00014 -0.00029 -0.00048 -0.00018 -0.00037 0.00019 0.00034 0.00009 0.00024 -0.00028 -0.00022 -0.00008 -0.00003 0.00041 0.00011 0.00025 -0.00004 0.00074 0.00072 0.00069 0.00067 -0.00078 -0.00077 -0.00050 -0.00049 0.00027 0.00022 0.00030 0.00033 0.00028 0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="185">0.00001 0.00006 -0.00008 0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00012 -0.00026 -0.00002 0.00008 -0.00005 0.00002 0.00003 0.00001 -0.00003 -0.00002 0.00000 -0.00005 0.00000 0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00001 -0.00004 -0.00002 0.00002 -0.00010 -0.00003 -0.00002 -0.00007 0.00004 -0.00001 -0.00003 0.00000 0.00019 -0.00020 -0.00013 0.00003 0.00010 0.00038 -0.00008 0.00014 -0.00006 0.00014 -0.00012 -0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00014 0.00012 0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00008 0.00005 -0.00002 -0.00010 0.00012 -0.00003 0.00004 -0.00001 -0.00007 -0.00005 0.00002 0.00000 0.00021 -0.00010 -0.00004 -0.00003 0.00001 0.00016 0.00002 -0.00013 -0.00010 0.00014 -0.00004 -0.00001 0.00002 0.00000 -0.00005 -0.00001 0.00006 -0.00001 -0.00011 0.00010 -0.00005 0.00004 0.00013 -0.00017 0.00000 0.00005 0.00021 0.00011 0.00009 -0.00001 -0.00069 -0.00061 -0.00046 -0.00057 -0.00049 -0.00034 -0.00063 -0.00046 -0.00063 -0.00075 -0.00059 -0.00075 0.00014 0.00022 0.00003 0.00012 0.00023 0.00043 0.00034 0.00053 0.00014 0.00029 0.00070 0.00056 -0.00012 -0.00016 -0.00003 -0.00006 0.00020 0.00011 0.00010 0.00002 0.00023 0.00007 0.00014 -0.00002 -0.00015 -0.00029 -0.00007 -0.00021 -0.00010 0.00006 -0.00006 0.00010 -0.00005 0.00008 0.00003 0.00016 0.00011 0.00003 -0.00010 -0.00018 -0.00006 -0.00004 0.00013 0.00014 0.00001 -0.00014 0.00008 -0.00008 0.00011 0.00002 0.00010 0.00001 0.00028 0.00022 0.00042 0.00036 -0.00040 -0.00035 -0.00032 -0.00026 -0.00218 -0.00196 -0.00214 -0.00205 -0.00183 -0.00200</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="185">-0.00003 0.00016 0.00001 -0.00010 -0.00006 0.00006 0.00005 -0.00002 -0.00031 -0.00051 -0.00001 0.00006 -0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00005 0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00009 0.00001 -0.00001 -0.00001 -0.00010 0.00015 -0.00005 -0.00028 0.00016 0.00014 0.00107 -0.00018 0.00017 0.00001 0.00012 -0.00018 0.00005 0.00002 -0.00011 0.00009 -0.00003 -0.00002 0.00005 -0.00011 0.00012 -0.00001 -0.00004 -0.00002 0.00006 -0.00001 -0.00016 0.00017 0.00001 -0.00008 0.00009 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00006 -0.00006 0.00010 -0.00010 0.00005 0.00002 0.00004 0.00001 -0.00003 -0.00011 -0.00028 0.00027 0.00001 0.00007 -0.00006 0.00000 -0.00005 0.00009 -0.00004 -0.00028 -0.00003 0.00029 -0.00004 -0.00002 0.00011 -0.00010 0.00003 0.00003 0.00011 0.00003 -0.00051 -0.00059 0.00009 0.00017 0.00027 0.00071 0.00079 0.00089 0.00072 0.00078 0.00069 0.00010 0.00016 0.00007 -0.00003 0.00012 0.00031 0.00045 0.00152 0.00162 0.00118 0.00128 0.00123 0.00132 0.00101 0.00083 -0.00004 -0.00012 0.00004 -0.00005 0.00008 -0.00018 0.00000 -0.00026 0.00019 0.00016 0.00005 0.00002 -0.00015 -0.00022 -0.00001 -0.00008 -0.00006 -0.00003 0.00002 0.00005 -0.00001 0.00004 0.00024 0.00030 -0.00018 -0.00046 -0.00028 -0.00056 0.00013 0.00030 0.00022 0.00038 -0.00026 -0.00036 -0.00001 -0.00011 0.00052 0.00013 0.00035 -0.00003 0.00101 0.00094 0.00110 0.00103 -0.00119 -0.00112 -0.00082 -0.00075 -0.00191 -0.00174 -0.00184 -0.00172 -0.00155 -0.00165</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="185">2.39628 2.40965 2.63741 2.77546 2.77703 2.68357 2.63440 1.93378 2.51707 2.64134 2.70846 2.70765 2.68683 2.68495 2.64965 2.06544 2.65108 2.06542 2.63980 2.77874 2.07424 2.06442 2.72959 2.06230 2.58556 2.07759 2.09557 2.09573 2.08036 2.09546 2.08046 2.09476 2.89047 2.79843 2.06910 2.87843 2.08902 2.08091 2.08688 2.09555 2.09501 2.09253 2.27713 1.99685 2.00729 2.22256 2.11902 2.11902 2.04514 2.06176 2.15827 2.06177 2.11031 2.10303 2.06977 2.12197 2.09929 2.06191 2.19347 1.99205 2.09729 2.11925 2.08709 2.07673 2.10754 2.10128 2.07383 2.11441 2.11633 2.04885 2.12349 2.06203 2.09765 1.95012 1.95138 1.91001 1.88556 1.88214 1.88210 1.95123 1.91012 1.94880 1.88249 1.88553 1.88324 2.18249 2.02193 2.07873 2.12088 2.13021 2.03204 2.14332 2.10849 2.03137 2.15980 2.13785 1.97948 1.90588 1.91793 1.93729 1.90420 1.86752 1.92999 0.00944 -3.13577 3.13705 -0.00816 1.04883 -1.06701 3.13213 -2.07879 2.08855 0.00450 1.07929 -3.11939 -1.03547 -2.07627 0.00824 2.09216 -2.68858 0.51066 0.38222 -2.70172 0.15524 -3.01597 -2.91522 0.19675 0.18169 -2.97021 0.79906 -2.45816 -3.12149 0.00620 0.02357 -3.13192 3.12779 -0.02044 -0.01727 3.11769 -3.10313 0.05521 -0.01595 -3.14079 3.10620 0.00000 0.02226 -3.08394 -0.00726 3.11769 -3.13521 -0.01026 -0.00561 3.10114 -3.14071 -0.03396 3.12840 0.08010 0.01807 -3.03023 -3.11853 0.02846 -0.00477 -3.14097 3.11683 -0.01414 -0.11457 3.03764 -0.01234 3.13996 3.12375 -0.00714 0.00604 -3.13424 3.13798 -0.00231 -3.12496 0.01535 0.00651 -3.13637 1.77542 -0.31263 -2.45300 -1.25219 2.94294 0.80257</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">0.000127 0.000022 0.007526 0.001610</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.964433e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 18 18 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">19 20 6 15 16 7 10 24 17 20 8 9 11 12 11 22 12 23 13 14 25 26 17 27 18 28 29 30 31 32 33 34 19 19 35 21 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2681 1.275 1.3957 1.4688 1.4696 1.4201 1.394 1.0233 1.3321 1.398 1.4333 1.4328 1.4218 1.4208 1.4021 1.093 1.4029 1.093 1.3969 1.4705 1.0976 1.0924 1.4444 1.0913 1.3682 1.0994 1.1089 1.109 1.1009 1.1089 1.1009 1.1085 1.5296 1.4809 1.0949 1.5232 1.1055 1.1012 1.1043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 6 15 7 7 10 17 3 3 8 4 4 11 6 6 11 6 6 12 4 4 13 7 7 8 7 7 9 10 10 17 10 10 18 3 3 3 29 29 30 3 3 3 32 32 33 5 5 13 14 14 19 1 1 17 2 2 5 20 20 20 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">15 16 16 10 24 24 20 8 9 9 11 12 12 11 22 22 12 23 23 13 14 14 8 25 25 9 26 26 17 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 19 19 19 35 35 17 18 18 5 21 21 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">120.0723 120.0271 119.8962 130.4862 114.4018 115.0012 127.282 121.421 121.4009 117.1778 118.1234 123.67 118.1278 120.9108 120.5006 118.584 121.5817 120.2813 118.136 125.6829 114.1291 120.1663 121.4268 119.5825 118.9839 120.7537 120.4035 118.8122 121.1465 121.2613 117.3855 121.6679 118.1451 120.1863 111.7321 111.8068 109.4321 108.0383 107.8328 107.8423 111.7946 109.4403 111.6556 107.8577 108.0344 107.9079 125.0635 115.8324 119.1015 121.5138 122.0558 116.4276 122.8059 120.8024 116.3916 123.7637 122.4913 113.3994 109.2016 109.8906 110.9923 109.1084 106.9997 110.5787</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">15 15 16 16 6 6 6 16 16 16 6 6 6 15 15 15 10 10 24 24 7 7 24 24 20 20 17 17 3 3 9 9 3 3 8 8 4 4 12 12 4 4 11 11 6 6 22 22 6 6 23 23 4 4 14 14 4 4 13 13 10 10 27 27 10 10 28 28 5 5 13 13 14 14 35 35 2 2 2 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 6 6 6 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 10 10 10 10 17 17 20 20 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">8 9 8 9 29 30 31 29 30 31 32 33 34 32 33 34 11 12 11 12 13 14 13 14 13 19 2 21 11 22 11 22 12 23 12 23 8 25 8 25 9 26 9 26 7 25 7 25 7 26 7 26 17 27 17 27 18 28 18 28 5 19 5 19 19 35 19 35 1 18 1 18 1 17 1 17 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">0.535 -179.6678 179.7692 -0.4336 60.0882 -61.1448 179.4422 -119.1469 119.62 0.2071 61.7974 -178.7726 -59.3678 -118.967 0.4629 119.8678 -154.0427 29.2523 21.882 -154.823 8.8074 -172.8952 -167.0976 11.1998 10.3396 -170.2566 45.7249 -140.8901 -178.8462 0.3621 1.3483 -179.4434 179.2046 -1.1606 -0.9899 178.6449 -177.8071 3.1542 -0.9165 -179.9552 177.9809 0.0128 1.2761 -176.6921 -0.412 178.6323 -179.6352 -0.5909 -0.3206 177.6794 -179.9629 -1.9629 179.2542 4.6154 1.0514 -173.5873 -178.6865 1.6134 -0.2861 -179.9862 178.5965 -0.7893 -6.5642 174.05 -0.7366 179.8986 178.9575 -0.4073 0.2882 -179.6327 179.7297 -0.1912 -178.9791 0.9435 0.4198 -179.6577 101.8336 -17.8123 -140.4412 -71.647 168.7071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.1491"
                                 y3="-0.2821"
                                 z3="-0.6288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.0981" y3="2.8636" z3="1.6105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.8899"
                                 y3="0.6194"
                                 z3="-0.2756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.0537"
                                 y3="-1.9429"
                                 z3="0.4137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="3.3290" y3="1.5847" z3="0.0946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.6471"
                                 y3="-0.0244"
                                 z3="-0.1021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.1772"
                                 y3="-1.3049"
                                 z3="0.2421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.4963"
                                 y3="-0.9938"
                                 z3="0.8895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5689"
                                 y3="0.3082"
                                 z3="-0.9222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.3063"
                                 y3="-1.4475"
                                 z3="0.1680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.2672"
                                 y3="-1.6311"
                                 z3="1.0607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3398"
                                 y3="-0.3290"
                                 z3="-0.7507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.5992"
                                 y3="-0.1405"
                                 z3="0.2808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.3331"
                                 y3="-2.3995"
                                 z3="-0.2252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.1246"
                                 y3="-0.0713"
                                 z3="0.0393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.9480"
                                 y3="1.9851"
                                 z3="-0.7580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.9663"
                                 y3="0.3489"
                                 z3="0.0075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.5999"
                                 y3="-2.0673"
                                 z3="-0.4958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.0097"
                                 y3="-0.6554"
                                 z3="-0.3976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.3732"
                                 y3="2.5034"
                                 z3="0.4674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.6413"
                                 y3="3.0763"
                                 z3="-0.7179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.3120"
                                 y3="-1.2670"
                                 z3="1.5528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.6588"
                                 y3="1.0449"
                                 z3="-1.7155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0079"
                                 y3="-2.9053"
                                 z3="0.7325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.1628"
                                 y3="-2.3826"
                                 z3="1.8398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.5346"
                                 y3="-0.0689"
                                 z3="-1.4328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.8520"
                                 y3="0.5700"
                                 z3="0.6130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.0428"
                                 y3="-3.4443"
                                 z3="-0.3031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.3133"
                                 y3="-0.0566"
                                 z3="1.1179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.1031"
                                 y3="-1.1106"
                                 z3="-0.3076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.9802"
                                 y3="0.4063"
                                 z3="-0.4514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.8231"
                                 y3="2.0180"
                                 z3="-1.8454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.9138"
                                 y3="2.4465"
                                 z3="-0.5233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.1786"
                                 y3="2.6092"
                                 z3="-0.2892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.3374"
                                 y3="-2.8051"
                                 z3="-0.7867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.3361"
                                 y3="3.6622"
                                 z3="-1.3258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.8391"
                                 y3="3.7336"
                                 z3="-0.3698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.1980"
                                 y3="2.2835"
                                 z3="-1.3254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19009999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N3O2/c1-11(20)17-15-10-13(6-9-16(15)21)18-12-4-7-14(8-5-12)19(2)3/h4-10,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,11,12,14,8,9,18,13,20,7,10,6,17,19,5,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:38O1O1NNN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s4;s7s8;s7s9;s10;s10;s3;s3;s5s13;s14;s1s17s18;s2s5;s20;s8;s9;s4;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.921229 0.000000 10.085582 7.577991 0.000000 5.459685 5.358577 5.610677 0.000000 2.705737 2.334235 8.283669 4.824249 0.000000 8.815722 6.654387 1.410366 4.200311 7.161974 0.000000 6.467353 5.475080 4.213678 1.396999 5.355127 2.803312 0.000000 8.806514 6.833497 2.429402 3.705358 7.339295 1.394901 2.427784 0.000000 7.746100 5.892837 2.429399 3.705416 6.119523 1.394884 2.427862 2.416098 0.000000 4.093917 4.614470 6.546889 1.369232 3.645674 5.160847 2.488694 4.877640 4.391833 0.000000 7.725006 6.289710 3.705267 2.429487 6.526268 2.416136 1.401646 1.395044 2.789946 3.687889 0.000000 6.490214 5.252344 3.705185 2.429474 5.116099 2.416008 1.401596 2.789750 1.395035 3.016106 2.415927 0.000000 3.667317 3.322893 6.557091 2.377999 2.450142 5.261535 3.010934 5.202188 4.361376 1.344159 4.216537 3.120456 0.000000 3.546284 5.579000 7.828667 2.410880 4.119216 6.435763 3.706579 6.099217 5.643319 1.454383 4.838051 4.248919 2.428523 0.000000 11.295446 8.871026 1.449384 6.466410 9.597705 2.481975 5.102907 2.912354 3.702905 7.558357 4.284363 4.856421 7.727884 8.776284 0.000000 10.349315 7.485257 1.449559 6.466766 8.330425 2.482063 5.103257 3.700748 2.915317 7.194198 4.855024 4.286516 6.961545 8.516044 2.499771 0.000000 2.359588 3.105978 7.865952 3.728349 1.290868 6.624834 4.467514 6.659277 5.612881 2.451206 5.693782 4.424581 1.477555 2.829981 9.100662 8.117837 0.000000 2.367414 5.568274 8.907500 3.663086 3.709321 7.539725 4.893509 7.309413 6.624116 2.466857 6.085707 5.242833 2.884175 1.337297 9.941642 9.463471 2.548094 0.000000 1.221081 4.479960 8.991267 4.238608 2.392417 7.688437 5.266403 7.623069 6.669461 2.873273 6.517523 5.371068 2.556533 2.425406 10.160516 9.345722 1.503798 1.473445 0.000000 4.082436 1.229675 7.540168 5.015232 1.377150 6.554244 5.211454 6.845408 5.583390 4.103356 6.243349 4.826244 2.761178 4.951740 8.889598 7.441116 2.281479 4.829477 3.661199 0.000000 4.857103 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.7412 -3.8017 -14.2071</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-310.5098 -64.9844 -1.7848 8.6827 -22.2357 8.7046 -0.7810 -20.4432 -18.5640 0.3675</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8230.4173 -2008.5690 -501.4961 -257.9803 103.7205 -77.2612 -67.1864 -25.3050 -7.5558 -1632.6260 -1480.9345 -474.2238 -59.8932 -76.2625 -7.4974</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.267874"
                                 y3="-0.489128"
                                 z3="-0.222926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.779227"
                                 y3="2.849036"
                                 z3="1.035963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.226334"
                                 y3="0.441144"
                                 z3="-0.122209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.082436"
                                 y3="-1.987326"
                                 z3="0.125001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.353816"
                                 y3="1.553495"
                                 z3="-0.148845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.960986"
                                 y3="-0.145686"
                                 z3="-0.073472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.338211"
                                 y3="-1.327993"
                                 z3="0.055275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.726482"
                                 y3="-1.356428"
                                 z3="0.656843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.842231"
                                 y3="0.434573"
                                 z3="-0.755075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.21252"
                                 y3="-1.480829"
                                 z3="0.025575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.445778"
                                 y3="-1.923864"
                                 z3="0.718469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.565167"
                                 y3="-0.143069"
                                 z3="-0.695166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.558359"
                                 y3="-0.127657"
                                 z3="-0.001288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.259924"
                                 y3="-2.512131"
                                 z3="-0.014491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.351313"
                                 y3="-0.174743"
                                 z3="0.593594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.431195"
                                 y3="1.68576"
                                 z3="-0.876276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.938423"
                                 y3="0.289095"
                                 z3="-0.09108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.586854"
                                 y3="-2.18595"
                                 z3="-0.084212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.035456"
                                 y3="-0.775712"
                                 z3="-0.139132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.591354"
                                 y3="2.705883"
                                 z3="0.06349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.937536"
                                 y3="3.844084"
                                 z3="-0.887789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.543387"
                                 y3="-1.850197"
                                 z3="1.189251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.968639"
                                 y3="1.345654"
                                 z3="-1.345473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.140844"
                                 y3="-2.986654"
                                 z3="0.33743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.29735"
                                 y3="-2.839387"
                                 z3="1.305512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.752636"
                                 y3="0.315697"
                                 z3="-1.263271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.806224"
                                 y3="0.651842"
                                 z3="0.131474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.950369"
                                 y3="-3.566838"
                                 z3="0.008059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.159147"
                                 y3="-0.237736"
                                 z3="1.683912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.564932"
                                 y3="-1.197898"
                                 z3="0.222865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.256796"
                                 y3="0.433599"
                                 z3="0.445448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.213374"
                                 y3="1.553861"
                                 z3="-1.9555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.480757"
                                 y3="2.003907"
                                 z3="-0.780118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.790179"
                                 y3="2.505581"
                                 z3="-0.494492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.372014"
                                 y3="-2.948547"
                                 z3="-0.112723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.926148"
                                 y3="4.257264"
                                 z3="-0.615834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.180569"
                                 y3="4.640105"
                                 z3="-0.810731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.014407"
                                 y3="3.480896"
                                 z3="-1.927858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19009999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N3O2/c1-11(20)17-15-10-13(6-9-16(15)21)18-12-4-7-14(8-5-12)19(2)3/h4-10,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,11,12,14,8,9,18,13,20,7,10,6,17,19,5,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:38O1O1NNN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s4;s7s8;s7s9;s10;s10;s3;s3;s5s13;s14;s1s17s18;s2s5;s20;s8;s9;s4;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.989869 0.000000 10.535841 7.497813 0.000000 5.566998 5.261753 5.693704 0.000000 2.800253 2.358289 8.651994 4.941683 0.000000 9.236457 6.568809 1.395654 4.298160 7.509941 0.000000 6.664941 5.303560 4.275377 1.420053 5.509968 2.879822 0.000000 9.078802 6.938480 2.467334 3.736303 7.697233 1.433264 2.463034 0.000000 8.179866 5.513195 2.466680 3.775791 6.325385 1.432793 2.454665 2.446037 0.000000 4.182239 4.482162 6.721209 1.394036 3.717888 5.343929 2.555478 4.980735 4.551833 0.000000 7.902222 6.382166 3.745863 2.437543 6.817591 2.466767 1.421828 1.402136 2.809044 3.749603 0.000000 6.858077 4.809832 3.751496 2.504486 5.231940 2.475168 1.420815 2.823376 1.402908 3.166167 2.438251 0.000000 3.733670 3.159965 6.809567 2.483249 2.464084 5.519846 3.135940 5.465579 4.499943 1.396926 4.447192 3.199706 0.000000 3.630943 5.484217 8.048446 2.404481 4.212358 6.656069 3.788618 6.133792 5.938309 1.470457 4.798637 4.550505 2.485575 0.000000 11.652083 8.685886 1.468764 6.542465 9.885724 2.481831 5.172134 2.879256 3.808389 7.696757 4.281147 4.956722 7.932150 8.943520 0.000000 10.937417 7.549839 1.469576 6.565314 8.816069 2.481976 5.167496 3.809384 2.878002 7.414821 4.948263 4.280606 7.273785 8.804446 2.543345 0.000000 2.459544 3.027748 8.166232 3.788717 1.332139 6.913117 4.574493 6.905657 5.820482 2.474870 5.877259 4.564429 1.444411 2.883243 9.326474 8.521603 0.000000 2.392545 5.465656 9.196486 3.680614 3.747257 7.818739 5.001181 7.397443 6.974979 2.479257 6.091440 5.575837 2.891062 1.368210 10.162261 9.845950 2.558585 0.000000 1.268072 4.428342 9.341401 4.300560 2.426918 8.021492 5.405470 7.824225 7.010475 2.914325 6.637780 5.663603 2.564174 2.486604 10.429910 9.809165 1.529577 1.480888 0.000000 4.177785 1.275048 8.141239 5.401773 1.398010 7.147262 5.631492 7.534553 5.945817 4.408081 6.872863 5.095955 3.016658 5.229110 9.410117 8.141567 2.446469 4.994283 3.774651 0.000000 4.964801 2.456139 8.877775 6.644646 2.442565 8.010679 6.776560 8.593041 6.711787 5.671386 8.051668 6.017378 4.296829 6.451610 10.228792 8.642578 3.643171 6.117897 4.807123 1.523245 0.000000 10.005379 7.879197 2.727011 4.588193 8.702956 2.199777 3.439732 1.092978 3.448842 5.883965 2.151053 3.916007 6.451033 6.940619 2.535853 4.190179 7.886273 8.236217 8.747324 8.539891 9.628247 0.000000 8.512736 5.520293 2.722443 4.647711 6.438055 2.197006 3.430565 3.447439 1.092985 5.229805 3.901664 2.146841 4.946836 6.632638 4.184981 2.529823 6.130514 7.552317 7.417061 5.894821 6.429194 4.372427 0.000000 5.983801 6.183034 6.150062 1.023325 5.749962 4.778433 2.065056 3.951767 4.493979 2.048501 2.566600 3.343789 3.343035 2.472390 6.822198 7.161868 4.516198 3.835968 4.749406 6.320200 7.591875 4.625961 5.440356 0.000000 8.067990 7.003521 4.623766 2.650558 7.303988 3.453303 2.183428 2.159250 3.906626 3.975312 1.097649 3.436413 4.891595 4.755866 4.903240 5.920991 6.257092 6.081298 6.815438 7.496137 8.768318 2.456969 4.999292 2.368415 0.000000 6.162516 4.256128 4.618628 2.771351 4.431370 3.452825 2.187047 3.914920 2.153787 2.958119 3.436518 1.092436 2.670180 4.316432 5.918924 4.890373 3.872811 5.145833 5.037926 4.319208 5.119363 5.007570 2.445043 3.720491 4.351936 0.000000 4.618845 2.567586 6.041565 2.784775 2.716943 4.837804 2.919616 4.985438 3.760904 2.173610 4.189790 2.634145 1.091307 3.485007 7.219912 6.402339 2.174256 3.978880 3.541056 2.722204 3.971372 5.999787 4.112461 3.765370 4.816557 2.118574 0.000000 4.531169 6.499948 8.221067 2.576981 5.311506 6.830449 3.978619 6.126457 6.289887 2.212727 4.746594 4.957390 3.461463 1.099428 8.987050 9.102710 3.981746 2.143234 3.487068 6.305630 7.529862 6.819892 7.082461 2.195056 4.500632 4.898632 4.372821 0.000000 11.587754 8.542002 2.143150 6.512886 9.852105 2.815810 5.204090 2.867787 4.171641 7.657469 4.190969 5.174324 7.900121 8.884718 1.108913 3.283947 9.284069 10.094867 10.370287 9.373469 10.296822 2.335680 4.675857 6.752002 4.671751 6.182438 7.191510 8.925002 0.000000 11.862394 9.309339 2.144150 6.531120 10.299995 2.824093 5.231026 2.875807 4.180889 7.785097 4.211898 5.191637 8.196555 8.925337 1.109017 3.287697 9.624109 10.204377 10.614967 9.955023 10.814436 2.333676 4.675753 6.669459 4.698815 6.187273 7.600252 8.841288 1.794778 0.000000 12.576387 9.371913 2.108333 7.578588 10.686085 3.386327 6.187495 3.963836 4.574892 8.693137 5.364519 5.833368 8.844293 9.972804 1.100875 2.578309 10.210349 11.168139 11.371856 10.114110 10.832051 3.623749 4.735771 7.895984 6.004019 6.725898 8.072082 10.048218 1.785865 1.786057 0.000000 10.818141 7.715102 2.144590 6.572292 8.755612 2.828245 5.231175 4.183893 2.883773 7.377406 5.186933 4.216329 7.245882 8.726396 3.283422 1.108859 8.457393 9.743302 9.709118 8.143541 8.533608 4.682517 2.335448 7.183618 6.199841 4.680856 6.434646 9.021992 4.165288 3.760873 3.345910 0.000000 12.023145 8.499396 2.109183 7.595242 9.865100 3.386643 6.184272 4.576323 3.962614 8.484046 5.827023 5.364676 8.353294 9.868145 2.578829 1.100929 9.598766 10.926847 10.896233 9.138252 9.596983 4.741934 3.617720 8.145496 6.731140 5.991232 7.467207 10.135991 3.346616 3.356280 2.137783 1.786148 0.000000 10.497926 6.754062 2.142598 6.537035 8.206740 2.809633 5.187930 4.167989 2.855079 7.224564 5.156304 4.178076 6.890654 8.666705 3.287128 1.108498 8.050269 9.610071 9.422579 7.405301 7.852633 4.676398 2.321122 7.243828 6.166270 4.657076 5.928567 9.086353 3.761024 4.168945 3.355711 1.794272 1.786425 0.000000 2.619819 6.453991 10.179311 4.563177 4.615887 8.791841 5.938105 8.289314 7.993963 3.486507 6.944289 6.592425 3.985787 2.158943 11.098766 10.870268 3.540901 1.094917 2.198904 5.930799 6.985578 9.076667 8.593313 4.535414 6.819365 6.183938 5.073194 2.502247 11.021876 11.081254 12.123518 10.749287 11.948007 10.669538 0.000000 4.948014 3.053000 9.928462 7.457379 2.802858 9.049144 7.704476 9.575802 7.774529 6.379726 8.977090 7.037313 5.021118 6.997330 11.257513 9.707746 4.122782 6.474006 5.056683 2.156372 1.105455 10.596813 7.519836 8.362027 9.632547 6.151923 4.826123 8.093796 11.278609 11.854323 11.866127 9.624653 10.649332 8.891426 7.237101 0.000000 6.015480 2.603705 8.542104 7.065383 3.367754 7.820872 6.982118 8.544322 6.551192 6.253188 8.174792 6.076401 4.875849 7.196858 9.896863 8.165256 4.474766 7.007175 5.763916 2.161995 1.101175 9.556963 6.136261 8.054483 8.970677 5.244902 4.322362 8.250899 9.978348 10.565717 10.408483 8.093565 9.053675 7.297090 7.929520 1.797665 0.000000 4.872987 3.272484 8.967177 6.611061 2.644799 8.077559 6.782589 8.690223 6.704902 5.628625 8.125767 5.968681 4.342051 6.336134 10.365236 8.698077 3.683358 5.986641 4.728721 2.178322 1.104336 9.759979 6.379284 7.544292 8.866534 4.964955 4.137688 7.385832 10.536945 10.875682 10.973432 8.450480 9.677652 7.994832 6.817298 1.776352 1.813016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5195650 0.1406795 0.1146458</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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 66195 LenC2= 10748 LenP2D= 33881.</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= 244 RedAO= T EigKep= 4.17D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38.</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">-932.913880801487</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.960373302584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046492501097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.745711492867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.214661809717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-931.874774598306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.870936894561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.247520731924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.372746133618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.172065459286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075455272638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.303340155137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131274695851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.311067900929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007727745792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.313425330241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002357429312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314308158721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000882828479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314358253306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050094586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314369234263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010980957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314372331446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003097183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314710747034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000338415588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314710443028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000304006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314711150594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000707566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314711170757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314711266084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314711279611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314711280403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314711280494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314711280491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.314711280525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-933.314711281</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.302680036813e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.295797597361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.871777356400e+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=454274097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200162 IEndB=      200162 NGot=   939524096 MDV=   492602940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602940 LenY=   492542963</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=  29890 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">-3.97643562e+00 -1.91491425e+00 -8.94634027e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 7 7 7 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066147334 0.013854196 -0.014546338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000941228 0.009782564 0.049194886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006723832 -0.003907794 0.000670108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006740285 -0.026493933 0.001705234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020340554 0.016273326 0.007531595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037543158 0.019455703 -0.003601027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003680391 0.006766314 0.002987463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002828656 -0.019142963 0.010866911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019958710 0.004626362 -0.007802208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003767386 -0.018087388 -0.002410289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004485374 -0.006212950 0.004418817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002525741 0.010225198 -0.009865857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030416557 0.043373372 -0.003037063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020800195 -0.021936740 0.007217737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002619654 0.000077207 0.004279843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000192998 0.002063032 -0.004638357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031161228 -0.039991733 0.000595923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016511087 0.012216032 -0.001955685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037568965 -0.014001014 0.006260019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012257921 0.011839838 -0.033140656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005287156 0.011203642 -0.005683327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005252585 0.000630604 0.001733094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003006223 0.003347138 -0.003194332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000418569 -0.007694387 0.000432270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002049309 -0.003473019 0.005139087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005971501 -0.000940858 -0.000929243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004654206 0.004280533 0.003093682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004795222 -0.007903226 -0.000487940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006443657 -0.003263289 0.010258558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001476858 -0.006826425 -0.000289392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002278610 0.004024096 -0.002882813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001291789 0.005965037 -0.010843020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005081486 -0.000235701 0.001894312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005998022 0.002860738 0.001382509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006832615 -0.003151745 -0.002428503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003128341 0.002094662 -0.007522797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002875711 0.003913368 0.002546930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000192767 -0.005609796 -0.006950130</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066147334</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014331370</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349959579758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349989885742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030305983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349963279263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026606479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349989480639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026201376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349991167855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001687216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349991212793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349991231479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349991231821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349991231923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349991231909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-933.349991232</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.287987603967e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.202243498151e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.826129171174e+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=454274097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200162 IEndB=      200162 NGot=   939524096 MDV=   492602940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602940 LenY=   492542963</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=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-18.750141 -18.724934 -14.064098 -14.043984 -13.988444 -9.983601 -9.983573 -9.977618 -9.963840 -9.962065 -9.957029 -9.947568 -9.946165 -9.943220 -9.926324 -9.924433 -9.921752 -9.920175 -9.917999 -9.902468 -9.879040 -0.941708 -0.927228 -0.901568 -0.887039 -0.827583 -0.789452 -0.763098 -0.703280 -0.700129 -0.689483 -0.676590 -0.662956 -0.640485 -0.612349 -0.581710 -0.571563 -0.553256 -0.536024 -0.519249 -0.503590 -0.483412 -0.462760 -0.447780 -0.432642 -0.431481 -0.423029 -0.417719 -0.405291 -0.399395 -0.398463 -0.393172 -0.383955 -0.381993 -0.379525 -0.371959 -0.364032 -0.361779 -0.359313 -0.353399 -0.349136 -0.334747 -0.332076 -0.327559 -0.316689 -0.299669 -0.287526 -0.274333 -0.247070 -0.243420 -0.214897 -0.200995 -0.198308 -0.176684 -0.169979 -0.136057 -0.054031 -0.047370 -0.040322 -0.010011 0.000584 0.034967 0.053225 0.065187 0.076807 0.079335 0.089448 0.090724 0.099186 0.113696 0.115954 0.121471 0.125845 0.129361 0.134407 0.141319 0.146565 0.152845 0.158880 0.167979 0.169149 0.172407 0.178634 0.184136 0.192881 0.197843 0.199540 0.205033 0.217569 0.219050 0.234595 0.242566 0.243342 0.250032 0.255786 0.265771 0.270310 0.277271 0.280923 0.289241 0.295520 0.301103 0.306820 0.307099 0.311674 0.319281 0.322433 0.330499 0.331871 0.335623 0.340032 0.343660 0.350220 0.353865 0.362095 0.368859 0.376666 0.380019 0.386004 0.394000 0.400079 0.403299 0.403497 0.410112 0.418791 0.421367 0.426246 0.428786 0.440423 0.445952 0.455685 0.470109 0.475259 0.486061 0.494425 0.498555 0.510131 0.520079 0.533195 0.554379 0.574473 0.579417 0.588155 0.601896 0.603242 0.615082 0.625039 0.627703 0.646927 0.653837 0.663654 0.667506 0.680708 0.699130 0.735106 0.739819 0.762769 0.772349 0.793826 0.809166 0.817382 0.827331 0.857396 0.870041 0.877986 0.892148 0.903837 0.906707 0.914872 0.935421 0.955542 0.958361 0.966302 0.977187 0.995090 1.008516 1.015009 1.035542 1.046362 1.053063 1.068945 1.083776 1.093920 1.099921 1.110807 1.113663 1.117264 1.136102 1.155076 1.161824 1.180043 1.242181 1.278260 1.300640 1.328802 1.351845 1.425273 1.438697 1.474651 1.488799 1.567852 1.663446 1.711407 22.266188 22.306947 22.437423 22.509186 22.542075 22.547090 22.552829 22.559452 22.563702 22.608551 22.615828 22.627128 22.687346 22.713127 22.748574 22.770109 31.498305 31.542131 31.564888 41.555438 41.559705</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">29.116937 29.117636 22.045171 22.047349 22.044144 15.955338 15.958371 15.956466 15.957068 15.956605 15.955532 15.957777 15.957775 15.954386 15.954510 15.953861 15.954185 15.954798 15.954487 15.952863 15.955183 2.594761 2.518486 1.879360 1.833833 2.131305 1.572120 1.632698 1.627288 1.592100 1.649620 1.517750 1.672796 1.549462 1.676135 1.479115 1.562571 1.679108 1.473579 1.478949 1.193332 1.475344 1.485351 1.467175 1.011621 1.405570 1.442905 1.485117 1.383036 1.344912 1.370225 1.269891 1.285888 0.996829 1.314717 1.206698 1.485784 1.405819 1.174278 1.540255 1.979055 1.424674 1.489103 1.488282 1.414734 1.501633 1.371288 1.505148 1.531004 1.148425 2.121445 1.616303 2.380797 2.253187 1.648081 1.874178 1.373452 1.703851 1.665358 1.905425 1.929824 1.318140 1.462566 1.188025 1.160032 1.232231 1.310779 1.828843 1.874684 1.238633 1.288759 1.305609 0.687293 1.417097 1.355088 1.807484 1.381377 1.162537 1.351944 1.407947 1.397430 1.583823 1.459528 1.382357 1.246024 1.149836 1.537590 1.451476 1.711683 1.519562 1.683853 1.999011 1.768963 1.469211 1.390699 1.776347 1.659774 1.453582 1.339986 1.305952 1.644791 1.321903 2.076681 1.437213 1.245879 1.407835 2.000348 2.063453 1.528412 1.412000 1.661485 1.767983 1.875202 1.851947 1.713441 1.845179 1.621206 1.742277 2.211534 1.773700 1.743226 1.722132 1.877960 1.939736 2.378408 2.462907 2.345104 2.159832 2.000868 1.995228 2.591880 2.429628 1.781893 1.942828 2.172105 1.769372 2.234976 2.424141 2.403401 2.068860 2.608513 2.814940 2.398836 2.566507 2.592447 2.260727 2.169891 2.216704 2.219008 2.385080 2.530604 1.912159 2.460290 2.404355 2.484224 2.285413 2.468087 2.491288 2.498543 2.779916 2.708910 3.014402 2.468121 2.616796 2.727309 2.889446 2.748574 2.685619 2.770696 2.811899 2.886948 2.762203 2.851007 2.839809 2.668273 2.804082 2.741361 2.656804 2.791825 2.899909 2.649897 2.622103 2.865356 2.755889 2.677244 2.809611 2.731884 2.747653 2.677325 2.699256 2.695148 2.553830 2.660451 2.750638 2.741748 2.748369 3.705881 3.079639 3.418402 3.840888 4.112849 5.128541 5.153391 57.413736 57.413783 57.405021 57.390950 57.398330 57.409733 57.396866 57.412620 57.408329 57.393209 57.390491 57.386055 57.398458 57.399415 57.385008 57.383783 80.070505 80.068561 80.069157 105.844465 105.844388</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.287987603967D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6300.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T22:38:59.000+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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N N N C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.136464 -0.189528 -0.176625 -0.488623 0.047755 0.481928 0.466189 -0.347727 -0.366111 0.483852 -0.470267 -0.394796 -0.464441 -0.351489 -0.666574 -0.664210 0.004343 -0.288852 0.030003 0.009548 -0.768653 0.245375 0.245569 0.302580 0.240500 0.264613 0.306463 0.233478 0.226240 0.242573 0.232227 0.225066 0.232294 0.247124 0.268090 0.253429 0.248198 0.236923</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="70">-9.98360 -9.98357 -9.97762 -9.96384 -9.96206 -9.95703 -9.94757 -9.94617 -9.94322 -9.92632 -9.92443 -9.92175 -9.92018 -9.91800 -9.90247 -9.87904 -0.94171 -0.92723 -0.90157 -0.88704 -0.82758 -0.78945 -0.76310 -0.70328 -0.70013 -0.68948 -0.67659 -0.66296 -0.64049 -0.61235 -0.58171 -0.57156 -0.55326 -0.53602 -0.51925 -0.50359 -0.48341 -0.46276 -0.44778 -0.43264 -0.43148 -0.42303 -0.41772 -0.40529 -0.39939 -0.39846 -0.39317 -0.38396 -0.38199 -0.37953 -0.37196 -0.36403 -0.36178 -0.35931 -0.35340 -0.34914 -0.33475 -0.33208 -0.32756 -0.31669 -0.29967 -0.28753 -0.27433 -0.24707 -0.24342 -0.21490 -0.20100 -0.19831 -0.17668 -0.16998</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.13606 -0.05403 -0.04737 -0.04032 -0.01001 0.00058 0.03497 0.05322 0.06519 0.07681 0.07934 0.08945 0.09072 0.09919 0.11370 0.11595 0.12147 0.12584 0.12936 0.13441 0.14132 0.14656 0.15284 0.15888 0.16798 0.16915 0.17241 0.17863 0.18414 0.19288 0.19784 0.19954 0.20503 0.21757 0.21905 0.23459 0.24257 0.24334 0.25003 0.25579 0.26577 0.27031 0.27727 0.28092 0.28924 0.29552 0.30110 0.30682 0.30710 0.31167 0.31928 0.32243 0.33050 0.33187 0.33562 0.34003 0.34366 0.35022 0.35386 0.36209 0.36886 0.37667 0.38002 0.38600 0.39400 0.40008 0.40330 0.40350 0.41011 0.41879 0.42137 0.42625 0.42879 0.44042 0.44595 0.45568 0.47011 0.47526 0.48606 0.49442 0.49855 0.51013 0.52008 0.53320 0.55438 0.57447 0.57942 0.58816 0.60190 0.60324 0.61508 0.62504 0.62770 0.64693 0.65384 0.66365 0.66751 0.68071 0.69913 0.73511 0.73982 0.76277 0.77235 0.79383 0.80917 0.81738 0.82733 0.85740 0.87004 0.87799 0.89215 0.90384 0.90671 0.91487 0.93542 0.95554 0.95836 0.96630 0.97719 0.99509 1.00852 1.01501 1.03554 1.04636 1.05306 1.06894 1.08378 1.09392 1.09992 1.11081 1.11366 1.11726 1.13610 1.15508 1.16182 1.18004 1.24218 1.27826 1.30064 1.32880 1.35184 1.42527 1.43870 1.47465 1.48880 1.56785 1.66345 1.71141 22.26619 22.30695 22.43742 22.50919 22.54208 22.54709 22.55283 22.55945 22.56370 22.60855 22.61583 22.62713 22.68735 22.71313 22.74857 22.77011 31.49830 31.54213 31.56489 41.55544 41.55970</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="244">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="244">-18.75014 -18.72493 -14.06410 -14.04398 -13.98844 -9.98360 -9.98357 -9.97762 -9.96384 -9.96206 -9.95703 -9.94757 -9.94617 -9.94322 -9.92632 -9.92443 -9.92175 -9.92018 -9.91800 -9.90247 -9.87904 -0.94171 -0.92723 -0.90157 -0.88704 -0.82758 -0.78945 -0.76310 -0.70328 -0.70013 -0.68948 -0.67659 -0.66296 -0.64049 -0.61235 -0.58171 -0.57156 -0.55326 -0.53602 -0.51925 -0.50359 -0.48341 -0.46276 -0.44778 -0.43264 -0.43148 -0.42303 -0.41772 -0.40529 -0.39939 -0.39846 -0.39317 -0.38396 -0.38199 -0.37953 -0.37196 -0.36403 -0.36178 -0.35931 -0.35340 -0.34914 -0.33475 -0.33208 -0.32756 -0.31669 -0.29967 -0.28753 -0.27433 -0.24707 -0.24342 -0.21490 -0.20100 -0.19831 -0.17668 -0.16998 -0.13606 -0.05403 -0.04737 -0.04032 -0.01001 0.00058 0.03497 0.05322 0.06519 0.07681 0.07934 0.08945 0.09072 0.09919 0.11370 0.11595 0.12147 0.12584 0.12936 0.13441 0.14132 0.14656 0.15284 0.15888 0.16798 0.16915 0.17241 0.17863 0.18414 0.19288 0.19784 0.19954 0.20503 0.21757 0.21905 0.23459 0.24257 0.24334 0.25003 0.25579 0.26577 0.27031 0.27727 0.28092 0.28924 0.29552 0.30110 0.30682 0.30710 0.31167 0.31928 0.32243 0.33050 0.33187 0.33562 0.34003 0.34366 0.35022 0.35386 0.36209 0.36886 0.37667 0.38002 0.38600 0.39400 0.40008 0.40330 0.40350 0.41011 0.41879 0.42137 0.42625 0.42879 0.44042 0.44595 0.45568 0.47011 0.47526 0.48606 0.49442 0.49855 0.51013 0.52008 0.53320 0.55438 0.57447 0.57942 0.58816 0.60190 0.60324 0.61508 0.62504 0.62770 0.64693 0.65384 0.66365 0.66751 0.68071 0.69913 0.73511 0.73982 0.76277 0.77235 0.79383 0.80917 0.81738 0.82733 0.85740 0.87004 0.87799 0.89215 0.90384 0.90671 0.91487 0.93542 0.95554 0.95836 0.96630 0.97719 0.99509 1.00852 1.01501 1.03554 1.04636 1.05306 1.06894 1.08378 1.09392 1.09992 1.11081 1.11366 1.11726 1.13610 1.15508 1.16182 1.18004 1.24218 1.27826 1.30064 1.32880 1.35184 1.42527 1.43870 1.47465 1.48880 1.56785 1.66345 1.71141 22.26619 22.30695 22.43742 22.50919 22.54208 22.54709 22.55283 22.55945 22.56370 22.60855 22.61583 22.62713 22.68735 22.71313 22.74857 22.77011 31.49830 31.54213 31.56489 41.55544 41.55970</array>
                        <matrix cols="244"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                  <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">-11.1413 -4.4347 -1.8116</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.1276</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.2399 -107.9672 -126.6990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.9239 -3.4098 -13.4678</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6046 9.6682 -9.0636 -10.9239 -3.4098 -13.4678</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-371.4794 -50.7632 15.6239 30.5078 18.5809 21.8150 15.3383 -1.5794 -7.5574 7.5914</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8765.2870 -2284.6607 -372.1506 -360.8534 48.2326 -181.3013 22.8155 53.7074 108.6970 -1751.2844 -1600.3854 -504.6871 -55.0856 -23.1283 -57.4494</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">-933.3499912</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.363E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.723E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.4494831,7.1880655,-6.7385824,-8.1216368,-2.5350856,-10.0130008</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H17N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-4.3833393 -1.7447647 -0.7127438</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.26787402"
                        y3="-0.48912814"
                        z3="-0.22292587">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002038 0.000006162 0.000007121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000053796 0.000021942 0.000071555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000080183 -0.000059478 -0.000012706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016094 0.000005170 -0.000008293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000167906 0.000045049 -0.000001538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000082317 0.000018995 0.000022667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012272 -0.000023601 0.000018964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003581 0.000001558 -0.000015067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000078659 0.000003955 -0.000007034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000016630 -0.000043250 -0.000004035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015806 0.000015172 -0.000007395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000037823 0.000019906 -0.000025391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016288 0.000038752 0.000012216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017504 0.000000081 -0.000005646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010910 0.000034721 0.000019741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000044606 -0.000006391 -0.000004803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000121234 0.000027271 -0.000012464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003882 0.000014923 -0.000024650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000050501 -0.000006931 0.000034915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000181116 -0.000080610 -0.000110351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000048764 -0.000032851 0.000028737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005418 0.000005178 0.000005857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000315 -0.000018331 -0.000001204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005296 0.000008762 0.000015645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000775 0.000003587 -0.000003293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000023329 -0.000002377 0.000015122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000022821 -0.000016686 -0.000004713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009065 0.000010762 0.000000028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000017748 -0.000009902 -0.000015086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008222 0.000008015 0.000001061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002604 -0.000022992 -0.000024385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000008121 -0.000006069 0.000012346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000012482 0.000013952 0.000017633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000016673 0.000005670 -0.000001972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000951 0.000004832 -0.000005837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001878 0.000008955 0.000006825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000009798 -0.000001887 -0.000004914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000010647 0.000007986 0.000010343</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.77922749"
                        y3="2.84903625"
                        z3="1.03596298"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.2263336"
                        y3="0.44114378"
                        z3="-0.12220897"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.0824363"
                        y3="-1.98732645"
                        z3="0.12500149"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.35381568"
                        y3="1.55349474"
                        z3="-0.14884524"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.96098574"
                        y3="-0.14568624"
                        z3="-0.07347175"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.33821058"
                        y3="-1.32799308"
                        z3="0.05527456"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.72648238"
                        y3="-1.35642782"
                        z3="0.65684251"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.84223077"
                        y3="0.43457309"
                        z3="-0.75507465"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.21251977"
                        y3="-1.48082933"
                        z3="0.02557469"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.44577791"
                        y3="-1.92386364"
                        z3="0.7184692"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.56516736"
                        y3="-0.14306949"
                        z3="-0.69516646"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.55835867"
                        y3="-0.12765722"
                        z3="-0.00128786"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.25992422"
                        y3="-2.51213071"
                        z3="-0.01449094"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.35131272"
                        y3="-0.17474326"
                        z3="0.59359408"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.43119535"
                        y3="1.6857597"
                        z3="-0.8762758"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.93842323"
                        y3="0.28909505"
                        z3="-0.09107952"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.58685443"
                        y3="-2.18595"
                        z3="-0.08421181"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.03545616"
                        y3="-0.77571226"
                        z3="-0.13913173"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.59135402"
                        y3="2.70588275"
                        z3="0.0634898"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.93753596"
                        y3="3.84408405"
                        z3="-0.8877891"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.54338712"
                        y3="-1.85019748"
                        z3="1.18925132"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.96863889"
                        y3="1.34565362"
                        z3="-1.3454727"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.14084441"
                        y3="-2.98665429"
                        z3="0.33742981"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.29735038"
                        y3="-2.83938735"
                        z3="1.30551218"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.75263649"
                        y3="0.31569668"
                        z3="-1.26327145"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.80622434"
                        y3="0.6518423"
                        z3="0.13147406"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.95036856"
                        y3="-3.56683835"
                        z3="0.00805916"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.15914731"
                        y3="-0.23773556"
                        z3="1.68391161"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.56493213"
                        y3="-1.19789766"
                        z3="0.22286509"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.25679561"
                        y3="0.43359898"
                        z3="0.44544793"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.2133739"
                        y3="1.55386124"
                        z3="-1.95550045"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.48075694"
                        y3="2.00390719"
                        z3="-0.78011784"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.79017852"
                        y3="2.50558089"
                        z3="-0.49449178"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3720143"
                        y3="-2.94854722"
                        z3="-0.11272319"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.9261479"
                        y3="4.25726416"
                        z3="-0.61583404"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.18056879"
                        y3="4.64010507"
                        z3="-0.81073089"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.01440689"
                        y3="3.48089604"
                        z3="-1.92785842"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19009999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17N3O2/c1-11(20)17-15-10-13(6-9-16(15)21)18-12-4-7-14(8-5-12)19(2)3/h4-10,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,11,12,14,8,9,18,13,20,7,10,6,17,19,5,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:38O1O1NNN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s4;s7s8;s7s9;s10;s10;s3;s3;s5s13;s14;s1s17s18;s2s5;s20;s8;s9;s4;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-May-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H17N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.26787"
                        y3="-0.48913"
                        z3="-0.22293"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.77923"
                        y3="2.84904"
                        z3="1.03596"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.22633"
                        y3="0.44114"
                        z3="-0.12221"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.08244"
                        y3="-1.98733"
                        z3="0.1250"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.35382"
                        y3="1.5535"
                        z3="-0.14885"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.96099"
                        y3="-0.14569"
                        z3="-0.07347"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.33821"
                        y3="-1.32799"
                        z3="0.05528"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.72648"
                        y3="-1.35643"
                        z3="0.65684"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.84223"
                        y3="0.43457"
                        z3="-0.75508"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.21252"
                        y3="-1.48083"
                        z3="0.02558"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.44578"
                        y3="-1.92386"
                        z3="0.71847"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.56517"
                        y3="-0.14307"
                        z3="-0.69517"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.55836"
                        y3="-0.12766"
                        z3="-0.00129"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.25992"
                        y3="-2.51213"
                        z3="-0.01449"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.35131"
                        y3="-0.17474"
                        z3="0.59359"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.43119"
                        y3="1.68576"
                        z3="-0.87628"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.93842"
                        y3="0.2891"
                        z3="-0.09108"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.58685"
                        y3="-2.18595"
                        z3="-0.08421"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.03546"
                        y3="-0.77571"
                        z3="-0.13913"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.59135"
                        y3="2.70588"
                        z3="0.06349"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.93754"
                        y3="3.84408"
                        z3="-0.88779"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.54339"
                        y3="-1.8502"
                        z3="1.18925"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.96864"
                        y3="1.34565"
                        z3="-1.34547"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.14084"
                        y3="-2.98665"
                        z3="0.33743"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.29735"
                        y3="-2.83939"
                        z3="1.30551"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.75264"
                        y3="0.3157"
                        z3="-1.26327"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.80622"
                        y3="0.65184"
                        z3="0.13147"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.95037"
                        y3="-3.56684"
                        z3="0.00806"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.15915"
                        y3="-0.23774"
                        z3="1.68391"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.56493"
                        y3="-1.1979"
                        z3="0.22287"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.2568"
                        y3="0.4336"
                        z3="0.44545"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.21337"
                        y3="1.55386"
                        z3="-1.9555"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.48076"
                        y3="2.00391"
                        z3="-0.78012"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.79018"
                        y3="2.50558"
                        z3="-0.49449"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.37201"
                        y3="-2.94855"
                        z3="-0.11272"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.92615"
                        y3="4.25726"
                        z3="-0.61583"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.18057"
                        y3="4.64011"
                        z3="-0.81073"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.01441"
                        y3="3.4809"
                        z3="-1.92786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19009999999986</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/C16H17N3O2/c1-11(20)17-15-10-13(6-9-16(15)21)18-12-4-7-14(8-5-12)19(2)3/h4-10,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,11,12,14,8,9,18,13,20,7,10,6,17,19,5,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:38O1O1NNN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s4;s7s8;s7s9;s10;s10;s3;s3;s5s13;s14;s1s17s18;s2s5;s20;s8;s9;s4;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s21;s21;s21;/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-27632.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=000047454-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000047454</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 14 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 2 2 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 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">0.000171 0.000054 0.083176 0.028003</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.668653e-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">1513.9655633982</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.267874"
                                 y3="-0.489128"
                                 z3="-0.222926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.779227"
                                 y3="2.849036"
                                 z3="1.035963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.226334"
                                 y3="0.441144"
                                 z3="-0.122209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.082436"
                                 y3="-1.987326"
                                 z3="0.125001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.353816"
                                 y3="1.553495"
                                 z3="-0.148845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.960986"
                                 y3="-0.145686"
                                 z3="-0.073472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.338211"
                                 y3="-1.327993"
                                 z3="0.055275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.726482"
                                 y3="-1.356428"
                                 z3="0.656843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.842231"
                                 y3="0.434573"
                                 z3="-0.755075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.21252"
                                 y3="-1.480829"
                                 z3="0.025575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.445778"
                                 y3="-1.923864"
                                 z3="0.718469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.565167"
                                 y3="-0.143069"
                                 z3="-0.695166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.558359"
                                 y3="-0.127657"
                                 z3="-0.001288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.259924"
                                 y3="-2.512131"
                                 z3="-0.014491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.351313"
                                 y3="-0.174743"
                                 z3="0.593594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.431195"
                                 y3="1.68576"
                                 z3="-0.876276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.938423"
                                 y3="0.289095"
                                 z3="-0.09108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.586854"
                                 y3="-2.18595"
                                 z3="-0.084212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.035456"
                                 y3="-0.775712"
                                 z3="-0.139132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.591354"
                                 y3="2.705883"
                                 z3="0.06349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.937536"
                                 y3="3.844084"
                                 z3="-0.887789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.543387"
                                 y3="-1.850197"
                                 z3="1.189251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.968639"
                                 y3="1.345654"
                                 z3="-1.345473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.140844"
                                 y3="-2.986654"
                                 z3="0.33743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.29735"
                                 y3="-2.839387"
                                 z3="1.305512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.752636"
                                 y3="0.315697"
                                 z3="-1.263271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.806224"
                                 y3="0.651842"
                                 z3="0.131474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.950369"
                                 y3="-3.566838"
                                 z3="0.008059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.159147"
                                 y3="-0.237736"
                                 z3="1.683912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.564932"
                                 y3="-1.197898"
                                 z3="0.222865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.256796"
                                 y3="0.433599"
                                 z3="0.445448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.213374"
                                 y3="1.553861"
                                 z3="-1.9555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.480757"
                                 y3="2.003907"
                                 z3="-0.780118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.790179"
                                 y3="2.505581"
                                 z3="-0.494492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.372014"
                                 y3="-2.948547"
                                 z3="-0.112723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.926148"
                                 y3="4.257264"
                                 z3="-0.615834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.180569"
                                 y3="4.640105"
                                 z3="-0.810731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.014407"
                                 y3="3.480896"
                                 z3="-1.927858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19009999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N3O2/c1-11(20)17-15-10-13(6-9-16(15)21)18-12-4-7-14(8-5-12)19(2)3/h4-10,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,11,12,14,8,9,18,13,20,7,10,6,17,19,5,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:38O1O1NNN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s4;s7s8;s7s9;s10;s10;s3;s3;s5s13;s14;s1s17s18;s2s5;s20;s8;s9;s4;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.989870 0.000000 10.535841 7.497812 0.000000 5.566998 5.261752 5.693704 0.000000 2.800253 2.358289 8.651994 4.941683 0.000000 9.236457 6.568809 1.395654 4.298160 7.509942 0.000000 6.664942 5.303559 4.275377 1.420054 5.509969 2.879822 0.000000 9.078802 6.938479 2.467335 3.736303 7.697234 1.433265 2.463033 0.000000 8.179866 5.513195 2.466680 3.775791 6.325385 1.432793 2.454665 2.446037 0.000000 4.182239 4.482161 6.721210 1.394036 3.717888 5.343929 2.555478 4.980734 4.551833 0.000000 7.902222 6.382166 3.745864 2.437543 6.817591 2.466768 1.421827 1.402136 2.809045 3.749603 0.000000 6.858077 4.809831 3.751497 2.504486 5.231939 2.475168 1.420815 2.823376 1.402908 3.166167 2.438252 0.000000 3.733669 3.159964 6.809568 2.483249 2.464084 5.519846 3.135941 5.465579 4.499943 1.396925 4.447193 3.199706 0.000000 3.630943 5.484217 8.048447 2.404481 4.212359 6.656070 3.788618 6.133791 5.938309 1.470457 4.798637 4.550505 2.485575 0.000000 11.652083 8.685886 1.468764 6.542466 9.885725 2.481831 5.172133 2.879256 3.808389 7.696757 4.281147 4.956723 7.932151 8.943520 0.000000 10.937417 7.549838 1.469576 6.565313 8.816069 2.481976 5.167496 3.809384 2.878002 7.414821 4.948264 4.280606 7.273785 8.804446 2.543346 0.000000 2.459544 3.027748 8.166232 3.788716 1.332139 6.913117 4.574494 6.905657 5.820482 2.474870 5.877259 4.564429 1.444410 2.883244 9.326474 8.521603 0.000000 2.392546 5.465656 9.196486 3.680613 3.747257 7.818739 5.001181 7.397442 6.974979 2.479256 6.091439 5.575836 2.891062 1.368210 10.162260 9.845949 2.558585 0.000000 1.268072 4.428342 9.341401 4.300559 2.426918 8.021492 5.405470 7.824224 7.010475 2.914324 6.637780 5.663602 2.564174 2.486604 10.429910 9.809164 1.529577 1.480889 0.000000 4.177785 1.275048 8.141239 5.401773 1.398010 7.147263 5.631492 7.534553 5.945817 4.408081 6.872864 5.095955 3.016658 5.229111 9.410117 8.141566 2.446469 4.994283 3.774651 0.000000 4.964801 2.456140 8.877775 6.644646 2.442565 8.010679 6.776560 8.593041 6.711787 5.671385 8.051668 6.017377 4.296829 6.451610 10.228792 8.642578 3.643171 6.117897 4.807123 1.523245 0.000000 10.005378 7.879196 2.727011 4.588193 8.702956 2.199777 3.439731 1.092978 3.448842 5.883965 2.151052 3.916007 6.451033 6.940619 2.535853 4.190179 7.886273 8.236216 8.747323 8.539891 9.628247 0.000000 8.512737 5.520292 2.722444 4.647711 6.438055 2.197006 3.430565 3.447440 1.092986 5.229806 3.901665 2.146842 4.946836 6.632638 4.184982 2.529822 6.130514 7.552317 7.417061 5.894822 6.429194 4.372427 0.000000 5.983800 6.183033 6.150063 1.023325 5.749962 4.778433 2.065056 3.951767 4.493980 2.048501 2.566600 3.343789 3.343035 2.472389 6.822198 7.161868 4.516197 3.835967 4.749406 6.320200 7.591875 4.625961 5.440357 0.000000 8.067989 7.003520 4.623767 2.650558 7.303988 3.453304 2.183427 2.159249 3.906626 3.975312 1.097649 3.436413 4.891595 4.755865 4.903241 5.920991 6.257091 6.081297 6.815437 7.496137 8.768317 2.456969 4.999292 2.368415 0.000000 6.162516 4.256127 4.618629 2.771350 4.431370 3.452826 2.187048 3.914920 2.153788 2.958119 3.436518 1.092436 2.670180 4.316431 5.918924 4.890373 3.872810 5.145832 5.037925 4.319207 5.119362 5.007570 2.445044 3.720491 4.351935 0.000000 4.618845 2.567586 6.041565 2.784774 2.716943 4.837804 2.919615 4.985437 3.760904 2.173609 4.189790 2.634144 1.091307 3.485007 7.219912 6.402339 2.174256 3.978880 3.541056 2.722204 3.971372 5.999786 4.112461 3.765370 4.816557 2.118573 0.000000 4.531169 6.499947 8.221068 2.576981 5.311506 6.830450 3.978620 6.126457 6.289887 2.212727 4.746594 4.957390 3.461463 1.099427 8.987051 9.102710 3.981746 2.143233 3.487067 6.305629 7.529861 6.819893 7.082462 2.195056 4.500632 4.898632 4.372821 0.000000 11.587754 8.542001 2.143150 6.512886 9.852105 2.815810 5.204089 2.867787 4.171641 7.657469 4.190969 5.174324 7.900121 8.884717 1.108914 3.283948 9.284068 10.094867 10.370286 9.373469 10.296822 2.335680 4.675857 6.752002 4.671750 6.182438 7.191509 8.925002 0.000000 11.862394 9.309339 2.144150 6.531120 10.299995 2.824093 5.231025 2.875807 4.180889 7.785097 4.211897 5.191637 8.196555 8.925336 1.109017 3.287697 9.624109 10.204377 10.614966 9.955023 10.814436 2.333675 4.675753 6.669459 4.698815 6.187274 7.600252 8.841288 1.794779 0.000000 12.576387 9.371913 2.108333 7.578589 10.686086 3.386327 6.187495 3.963837 4.574892 8.693138 5.364519 5.833368 8.844294 9.972804 1.100875 2.578310 10.210349 11.168139 11.371857 10.114110 10.832051 3.623749 4.735772 7.895985 6.004020 6.725899 8.072082 10.048218 1.785866 1.786058 0.000000 10.818141 7.715102 2.144589 6.572291 8.755612 2.828244 5.231175 4.183894 2.883773 7.377406 5.186933 4.216329 7.245883 8.726396 3.283422 1.108859 8.457393 9.743301 9.709117 8.143541 8.533608 4.682516 2.335448 7.183618 6.199841 4.680856 6.434645 9.021992 4.165288 3.760872 3.345910 0.000000 12.023145 8.499396 2.109182 7.595241 9.865100 3.386642 6.184272 4.576324 3.962614 8.484046 5.827024 5.364676 8.353294 9.868145 2.578828 1.100929 9.598766 10.926847 10.896232 9.138252 9.596983 4.741934 3.617720 8.145496 6.731140 5.991232 7.467206 10.135991 3.346616 3.356280 2.137783 1.786148 0.000000 10.497926 6.754062 2.142598 6.537035 8.206741 2.809633 5.187930 4.167990 2.855080 7.224564 5.156304 4.178076 6.890655 8.666706 3.287128 1.108498 8.050270 9.610072 9.422579 7.405302 7.852633 4.676398 2.321122 7.243829 6.166271 4.657077 5.928567 9.086353 3.761025 4.168945 3.355711 1.794271 1.786425 0.000000 2.619819 6.453990 10.179311 4.563177 4.615887 8.791841 5.938105 8.289313 7.993963 3.486506 6.944289 6.592425 3.985786 2.158942 11.098766 10.870268 3.540901 1.094917 2.198904 5.930799 6.985577 9.076667 8.593313 4.535414 6.819364 6.183938 5.073193 2.502246 11.021876 11.081253 12.123518 10.749287 11.948006 10.669538 0.000000 4.948014 3.053000 9.928462 7.457378 2.802857 9.049144 7.704477 9.575802 7.774529 6.379725 8.977090 7.037312 5.021118 6.997330 11.257513 9.707746 4.122782 6.474006 5.056683 2.156372 1.105455 10.596812 7.519836 8.362026 9.632547 6.151922 4.826123 8.093795 11.278609 11.854323 11.866127 9.624654 10.649332 8.891427 7.237101 0.000000 6.015480 2.603705 8.542104 7.065382 3.367753 7.820872 6.982118 8.544322 6.551192 6.253188 8.174792 6.076401 4.875848 7.196859 9.896863 8.165256 4.474766 7.007174 5.763916 2.161995 1.101175 9.556963 6.136261 8.054482 8.970677 5.244901 4.322362 8.250898 9.978349 10.565718 10.408484 8.093565 9.053676 7.297090 7.929520 1.797665 0.000000 4.872986 3.272484 8.967178 6.611060 2.644799 8.077559 6.782589 8.690223 6.704902 5.628624 8.125768 5.968681 4.342050 6.336134 10.365237 8.698076 3.683357 5.986641 4.728720 2.178322 1.104336 9.759978 6.379284 7.544292 8.866534 4.964955 4.137689 7.385831 10.536945 10.875682 10.973432 8.450480 9.677652 7.994832 6.817298 1.776352 1.813015 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.422044"
                                 y3="-0.768564"
                                 z3="-0.171541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.076448"
                                 y3="2.582489"
                                 z3="1.402065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.01656"
                                 y3="0.65663"
                                 z3="-0.080327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.001967"
                                 y3="-2.032453"
                                 z3="-0.041845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.606054"
                                 y3="1.345453"
                                 z3="0.101459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.781365"
                                 y3="0.006907"
                                 z3="-0.081733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.219905"
                                 y3="-1.308956"
                                 z3="-0.053427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.61589"
                                 y3="-1.284829"
                                 z3="0.516837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.625911"
                                 y3="0.601281"
                                 z3="-0.685506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.320866"
                                 y3="-1.582037"
                                 z3="-0.072924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.364638"
                                 y3="-1.917416"
                                 z3="0.530486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.378752"
                                 y3="-0.041081"
                                 z3="-0.674698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.730842"
                                 y3="-0.252219"
                                 z3="0.049156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.318697"
                                 y3="-2.653055"
                                 z3="-0.212567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.18045"
                                 y3="0.023529"
                                 z3="0.553559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.150454"
                                 y3="1.983093"
                                 z3="-0.698569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.130339"
                                 y3="0.103891"
                                 z3="0.018907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.660521"
                                 y3="-2.386439"
                                 z3="-0.233131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.176273"
                                 y3="-1.00197"
                                 z3="-0.131757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.895877"
                                 y3="2.504438"
                                 z3="0.428314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.310357"
                                 y3="3.71937"
                                 z3="-0.3917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.463453"
                                 y3="-1.792123"
                                 z3="0.984694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.699803"
                                 y3="1.575223"
                                 z3="-1.17601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.107042"
                                 y3="-3.044693"
                                 z3="0.061508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.268913"
                                 y3="-2.896486"
                                 z3="1.017405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.536663"
                                 y3="0.435473"
                                 z3="-1.181845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.014537"
                                 y3="0.544437"
                                 z3="0.256995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.959176"
                                 y3="-3.687779"
                                 z3="-0.306531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.008439"
                                 y3="-0.164721"
                                 z3="1.632755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.436553"
                                 y3="-0.942587"
                                 z3="0.072988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.053666"
                                 y3="0.68766"
                                 z3="0.462172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.922401"
                                 y3="1.956607"
                                 z3="-1.7834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.18512"
                                 y3="2.340001"
                                 z3="-0.579708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.477298"
                                 y3="2.725244"
                                 z3="-0.224397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.408993"
                                 y3="-3.179042"
                                 z3="-0.335171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.313104"
                                 y3="4.052443"
                                 z3="-0.066749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.590874"
                                 y3="4.538612"
                                 z3="-0.237517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.386063"
                                 y3="3.465894"
                                 z3="-1.463883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">266.19009999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17N3O2/c1-11(20)17-15-10-13(6-9-16(15)21)18-12-4-7-14(8-5-12)19(2)3/h4-10,18H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,11,12,14,8,9,18,13,20,7,10,6,17,19,5,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:38O1O1NNN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s4;s7s8;s7s9;s10;s10;s3;s3;s5s13;s14;s1s17s18;s2s5;s20;s8;s9;s4;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5195650 0.1406795 0.1146458</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= 12880 NPrTT= 66195 LenC2= 10748 LenP2D= 33881.</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= 244 RedAO= T EigKep= 4.17D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38.</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">-932.937277803688</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.840710571013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.096567232676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.323197393677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.517513177336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-932.995177532179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.671980138502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.141541637541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146364105361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.019252271736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.122289365805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.288037263235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268784991500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.332084915025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044047651790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.342838520265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010753605240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349289637192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006451116927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349781121724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000491484532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349883647660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102525936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349907021611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023373950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349910898015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003876405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349975440058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064542043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349974858237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000581821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349975769243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000911005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349975962989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349976055443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349976080511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349976082104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349976082312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349976082324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.349976082350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-933.349976082</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.287989031522e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.202244040270e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.826129597637e+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=454274501.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200566 IEndB=      200566 NGot=   939524096 MDV=   492602536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602536 LenY=   492542559</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=  29890 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523468 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=454085259.</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= 29890 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 8.61D+03 8.54D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.95D+03 6.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 7.49D+00 2.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 3.90D-03 4.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 7.12D-07 5.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 7.16D-11 9.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 7.51D-15 8.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 556 with 117 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 300.39 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">540.822 0.145 248.199 -8.923 -6.370 112.152</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1650.895 131.273 593.535 -23.837 0.446 202.087</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">PT3111.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T22:52:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.75014 -18.72493 -14.06410 -14.04397 -13.98843 -9.98360 -9.98356 -9.97761 -9.96385 -9.96207 -9.95702 -9.94757 -9.94617 -9.94321 -9.92632 -9.92443 -9.92175 -9.92017 -9.91800 -9.90247 -9.87904 -0.94170 -0.92722 -0.90157 -0.88704 -0.82757 -0.78945 -0.76309 -0.70328 -0.70013 -0.68948 -0.67659 -0.66295 -0.64048 -0.61235 -0.58171 -0.57156 -0.55325 -0.53602 -0.51924 -0.50359 -0.48341 -0.46276 -0.44778 -0.43264 -0.43148 -0.42303 -0.41772 -0.40529 -0.39939 -0.39846 -0.39317 -0.38395 -0.38200 -0.37953 -0.37196 -0.36403 -0.36178 -0.35932 -0.35339 -0.34913 -0.33474 -0.33207 -0.32756 -0.31669 -0.29966 -0.28753 -0.27433 -0.24707 -0.24342 -0.21489 -0.20099 -0.19830 -0.17668 -0.16998</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.13605 -0.05403 -0.04736 -0.04032 -0.01001 0.00060 0.03497 0.05323 0.06519 0.07682 0.07934 0.08946 0.09074 0.09919 0.11373 0.11597 0.12148 0.12601 0.12937 0.13441 0.14133 0.14656 0.15285 0.15890 0.16797 0.16915 0.17241 0.17864 0.18414 0.19289 0.19786 0.19956 0.20505 0.21757 0.21906 0.23461 0.24258 0.24336 0.25012 0.25580 0.26576 0.27037 0.27730 0.28095 0.28925 0.29554 0.30112 0.30682 0.30711 0.31167 0.31928 0.32245 0.33050 0.33187 0.33562 0.34004 0.34371 0.35023 0.35386 0.36214 0.36887 0.37666 0.38002 0.38601 0.39400 0.40007 0.40332 0.40351 0.41011 0.41881 0.42137 0.42627 0.42878 0.44045 0.44596 0.45570 0.47011 0.47526 0.48607 0.49443 0.49858 0.51013 0.52010 0.53320 0.55438 0.57450 0.57944 0.58815 0.60189 0.60326 0.61509 0.62503 0.62768 0.64693 0.65383 0.66364 0.66749 0.68071 0.69911 0.73513 0.73980 0.76276 0.77236 0.79385 0.80917 0.81737 0.82732 0.85739 0.87004 0.87799 0.89215 0.90384 0.90671 0.91488 0.93543 0.95555 0.95837 0.96632 0.97719 0.99508 1.00850 1.01501 1.03557 1.04637 1.05300 1.06894 1.08377 1.09389 1.09992 1.11080 1.11370 1.11726 1.13615 1.15507 1.16179 1.18004 1.24219 1.27827 1.30064 1.32881 1.35186 1.42530 1.43870 1.47470 1.48885 1.56785 1.66344 1.71141 22.26619 22.30695 22.43743 22.50918 22.54208 22.54709 22.55283 22.55945 22.56370 22.60856 22.61583 22.62713 22.68735 22.71313 22.74858 22.77011 31.49831 31.54214 31.56491 41.55544 41.55971</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N N N C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.168392 -0.253559 -0.150257 -0.502395 -0.039160 0.420474 0.493587 -0.328809 -0.350808 0.510579 -0.468927 -0.376848 -0.455445 -0.382970 -0.645202 -0.645739 0.065338 -0.279576 0.044131 0.081451 -0.746554 0.242625 0.244256 0.306850 0.227095 0.262771 0.302846 0.220796 0.238850 0.234963 0.222425 0.236500 0.221361 0.243299 0.259135 0.252407 0.232308 0.230596</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.168392 -0.253559 -0.150257 -0.195544 -0.039160 0.420474 0.493587 -0.086184 -0.106552 0.510579 -0.241832 -0.114077 -0.152599 -0.162174 0.051036 0.055420 0.065338 -0.020441 0.044131 0.081451 -0.031244</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.45000674e+00 -1.44265519e+00 -9.41343773e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.40822476e+02 1.44976982e-01 2.48198792e+02 -8.92307361e+00 -6.36985734e+00 1.12151511e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2592 0.0004 0.0005 0.0005 3.7760 5.4240 20.1307 27.4704 41.4800</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">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|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">19.9092 27.4538 41.4732 48.9450 67.9718 80.6252 89.6082 92.3365 105.0810 113.6331 139.9424 172.1165 203.9286 205.2154 230.5329 235.5121 266.2087 291.1664 318.5383 371.1373 387.8165 398.0880 417.4883 461.5344 467.8004 474.6236 507.6948 518.0152 537.5034 565.4166 578.6473 589.6641 595.7266 618.1658 632.7505 689.4517 716.6156 726.6474 761.4101 784.2902 793.7852 815.1815 828.0030 841.0106 865.9362 872.5722 928.7552 941.1294 944.2349 953.9329 976.7503 987.2410 992.1449 1032.3701 1056.4631 1106.9616 1111.7975 1117.6411 1141.2464 1165.5319 1185.6269 1201.3198 1206.6732 1239.9475 1259.2846 1272.8087 1303.2904 1327.3547 1338.3250 1368.3337 1369.7371 1376.1413 1408.2167 1431.0775 1443.2008 1448.3981 1450.0435 1459.0584 1465.8924 1477.9104 1490.8833 1504.7510 1507.3512 1518.2251 1527.0915 1533.2982 1565.8084 1576.1030 1583.9886 1629.8185 1641.1426 2943.7880 2951.2718 2993.3713 3010.9389 3015.3835 3082.1902 3098.7115 3100.1709 3110.5374 3117.1579 3124.1264 3161.8992 3164.9856 3171.7481 3180.7167 3188.2152 3515.5405</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.4463 5.5810 3.4478 5.1226 4.7507 2.5790 1.0627 4.4676 6.1131 2.4756 1.9581 4.7413 1.1942 3.5840 4.1260 2.8106 7.3884 4.0228 3.9384 4.7400 3.6021 3.6494 3.0219 3.7678 3.8528 4.1226 2.8796 3.1931 4.7317 2.5845 1.5590 3.6860 4.1850 5.3645 7.0153 5.5427 3.7799 4.6990 2.1715 4.0471 1.4684 1.8599 2.3852 3.8807 1.8490 6.1407 1.3683 2.8619 2.8726 1.3729 1.3248 1.8234 2.7626 1.7356 1.5005 1.2389 1.3233 2.3091 1.4565 1.7291 1.7625 1.3989 1.6928 2.7384 2.8733 1.6392 2.6172 2.6561 1.7590 1.8480 1.6824 3.7504 2.5996 1.2808 1.1564 1.2289 1.9981 1.2142 1.0421 1.0454 1.1358 1.1940 3.0680 3.0272 2.6623 6.2671 9.4591 7.1708 3.2396 5.5175 6.3391 1.0369 1.0392 1.0358 1.1000 1.1022 1.0970 1.0893 1.0964 1.0944 1.0899 1.1013 1.0875 1.0961 1.0929 1.0944 1.0927 1.0755</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0010 0.0025 0.0035 0.0072 0.0129 0.0099 0.0050 0.0224 0.0398 0.0188 0.0226 0.0828 0.0293 0.0889 0.1292 0.0918 0.3085 0.2009 0.2354 0.3847 0.3192 0.3407 0.3103 0.4729 0.4968 0.5472 0.4373 0.5048 0.8054 0.4868 0.3076 0.7551 0.8751 1.2078 1.6549 1.5523 1.1437 1.4619 0.7417 1.4667 0.5451 0.7282 0.9635 1.6172 0.8169 2.7547 0.6954 1.4935 1.5090 0.7361 0.7446 1.0471 1.6022 1.0898 0.9867 0.8944 0.9637 1.6994 1.1177 1.3840 1.4597 1.1895 1.4523 2.4806 2.6846 1.5646 2.6192 2.7572 1.8562 2.0386 1.8598 4.1846 3.0374 1.5454 1.4191 1.5190 2.4753 1.5230 1.3193 1.3454 1.4874 1.5929 4.1071 4.1111 3.6580 8.6810 13.6640 10.4950 4.7891 8.6352 10.0594 5.2942 5.3330 5.4682 5.8758 5.9048 6.1402 6.1624 6.2088 6.2387 6.2398 6.3328 6.4056 6.4694 6.4776 6.5232 6.5440 7.8313</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.1041 1.3341 2.1282 4.5390 3.9868 0.4448 0.1085 1.1378 3.0191 6.1581 1.2237 3.6940 0.1535 2.1670 2.6914 0.8267 0.3461 3.3308 2.4186 0.2301 5.7499 0.9242 2.9671 2.8749 2.2079 9.8089 39.1426 27.2364 7.8657 34.8356 25.6510 4.6644 6.0705 74.3645 1.8588 0.9340 1.2961 3.1893 6.6043 4.9906 2.6434 119.3306 24.6598 7.4675 18.0489 32.8035 1.2245 29.1488 21.9830 3.1641 0.1268 24.8528 0.7647 3.1588 24.3097 0.1747 0.9494 20.7858 6.3963 3.6078 61.3048 79.8328 86.6988 151.1727 37.2568 27.1693 156.5328 23.2024 71.9586 118.9346 84.5679 105.5310 31.7003 14.1695 33.7835 12.2263 8.7196 51.8375 1.3918 24.1179 4.7964 195.8521 401.6854 294.8504 210.9554 291.9333 36.4428 113.9861 98.9101 250.9013 176.5100 108.3329 193.6859 4.6743 18.4204 60.0195 13.0169 19.2487 4.0038 47.6165 9.8463 12.7740 7.2692 9.3462 22.0355 5.2818 2.4886 56.1822</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 7 7 7 6 6 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 1 1</array>
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                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">283.13208</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                     <array cmlx:templateRef="rottemp"
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="108">28.64 39.50 59.67 70.42 97.80 116.00 128.93 132.85 151.19 163.49 201.35 247.64 293.41 295.26 331.69 338.85 383.01 418.92 458.30 533.98 557.98 572.76 600.67 664.04 673.06 682.88 730.46 745.31 773.35 813.51 832.54 848.39 857.12 889.40 910.39 991.97 1031.05 1045.48 1095.50 1128.42 1142.08 1172.86 1191.31 1210.03 1245.89 1255.44 1336.27 1354.07 1358.54 1372.49 1405.32 1420.42 1427.47 1485.35 1520.01 1592.67 1599.63 1608.03 1642.00 1676.94 1705.85 1728.43 1736.13 1784.01 1811.83 1831.29 1875.14 1909.76 1925.55 1968.72 1970.74 1979.96 2026.11 2059.00 2076.44 2083.92 2086.29 2099.26 2109.09 2126.38 2145.05 2165.00 2168.74 2184.38 2197.14 2206.07 2252.85 2267.66 2279.00 2344.94 2361.24 4235.45 4246.22 4306.79 4332.06 4338.46 4434.58 4458.35 4460.45 4475.36 4484.89 4494.92 4549.26 4553.70 4563.43 4576.34 4587.12 5058.07</array>
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                             units="nonsi:hartree">0.246706</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-933.051388</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-933.030647</scalar>
                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-933.103270</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.820</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.211</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.669</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.610</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.358</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.913</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.794</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.735</scalar>
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               <property>
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                             dictRef="g:irspectrum">000047454</scalar>
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               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">12.1287</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8073 -5.9670 -11.0949</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.2566 14.9853 -10.7287 -9.8073 -5.9670 -11.0949</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-433.9400 -35.9631 -3.5857 6.0124 39.1084 12.5042 -6.7533 -0.6475 -16.5567 5.4908</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9107.6120 -2248.6893 -350.9052 -145.2447 -52.5113 -39.8124 -53.4412 -12.2368 -20.3350 -1718.5126 -1614.9720 -516.0368 -70.9020 -39.4930 -15.5873</array>
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               <property dictRef="cc:virtualorbs">
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                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">266.19009999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17N3O2/c1-11(20)17-15-10-13(6-9-16(15)21)18-12-4-7-14(8-5-12)19(2)3/h4-10,18H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,11,12,14,8,9,18,13,20,7,10,6,17,19,5,4,3,2,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:38O1O1NNN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s6;s6;s4;s7s8;s7s9;s10;s10;s3;s3;s5s13;s14;s1s17s18;s2s5;s20;s8;s9;s4;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
