<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.0000"
                        y3="-0.9735"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.8086"
                        y3="-1.1417"
                        z3="0.0002"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.8087"
                        y3="-1.1416"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1871"
                        y3="-0.3386"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.1871"
                        y3="-0.3386"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2156"
                        y3="1.0709"
                        z3="0.0000"/>
                  <atom elementType="C" id="a7" x3="1.2156" y3="1.0709" z3="0.0000"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0001"
                        y3="1.7660"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.3801"
                        y3="-1.0694"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3801"
                        y3="-1.0694"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0001"
                        y3="-2.4523"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4583"
                        y3="1.7244"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4583"
                        y3="1.7245"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.6056"
                        y3="-0.4046"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6056"
                        y3="-0.4045"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6450"
                        y3="0.9887"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.6450"
                        y3="0.9887"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.0001"
                        y3="2.8551"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.4365"
                        y3="-2.1495"
                        z3="-0.0537"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4365"
                        y3="-2.1495"
                        z3="-0.0537"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8348"
                        y3="-2.8646"
                        z3="0.5661"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.8351"
                        y3="-2.8650"
                        z3="0.5649"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.0007"
                        y3="-2.7985"
                        z3="-1.0361"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.5121"
                        y3="2.8109"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.5120"
                        y3="2.8109"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.5956"
                        y3="1.5162"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.5957"
                        y3="1.5162"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.7843"
                        y3="-2.1527"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.6974"
                        y3="-0.6591"
                        z3="-0.0009"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.7844"
                        y3="-2.1526"
                        z3="0.0017"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.6973"
                        y3="-0.6589"
                        z3="0.0006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.16989999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,15-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,8,9,10,6,7,14,15,4,5,2,3,1/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s4;s5;s1;s6;s7;s2s9;s3s10;s12s14;s13s15;s8;s9;s10;s11;s11;s11;s12;s13;s16;s17;s2;s2;s3;s3;/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-28862.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=000002016.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000002016</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 5 11 14 28 29 15 30 31 6 9 7 10 8 12 8 13 18 14 19 15 20 21 22 23 16 24 17 25 16 17 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3462 1.3462 1.4788 1.4109 1.0113 1.0114 1.4109 1.0113 1.0112 1.4098 1.399 1.4098 1.399 1.4002 1.4041 1.4004 1.4041 1.0891 1.3942 1.0829 1.3943 1.0829 1.0895 1.0894 1.0925 1.3962 1.0878 1.3963 1.0877 1.3939 1.3938 1.0872 1.0872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">4 4 5 14 14 28 15 15 30 1 1 6 1 1 7 4 4 8 5 5 8 6 6 7 4 4 14 5 5 15 1 1 1 21 21 22 6 6 16 7 7 17 2 2 9 3 3 10 12 12 14 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">5 11 11 28 29 29 30 31 31 6 9 9 7 10 10 8 12 12 8 13 13 7 18 18 14 19 19 15 20 20 21 22 23 22 23 23 16 24 24 17 25 25 9 16 16 10 17 17 14 26 26 15 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">123.7213 118.1432 118.1355 120.1197 120.0024 119.8779 120.1175 119.9941 119.8881 119.2977 120.3701 120.3322 119.2977 120.3701 120.3322 118.6053 118.8969 122.4978 118.6012 118.9006 122.4982 120.4767 119.7637 119.7596 120.0309 124.4313 115.4557 120.0273 124.4308 115.4594 112.2413 112.2595 108.4709 100.0584 111.8625 111.8447 120.4644 120.5734 118.9622 120.4573 120.572 118.9707 120.0248 119.8768 120.0984 120.0233 119.8745 120.1021 120.1772 119.1765 120.6462 120.1806 119.1756 120.6438</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">5 5 11 11 4 4 11 11 4 4 4 5 5 5 28 28 29 29 30 30 31 31 1 1 9 9 1 1 6 6 1 1 10 10 1 1 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 8 8 4 4 19 19 5 5 20 20 6 6 24 24 7 7 25 25 2 2 9 9 3 3 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">4 4 4 4 5 5 5 5 11 11 11 11 11 11 14 14 14 14 15 15 15 15 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">6 9 6 9 7 10 7 10 21 22 23 21 22 23 9 16 9 16 10 17 10 17 8 12 8 12 14 19 14 19 8 13 8 13 15 20 15 20 7 18 7 18 16 24 16 24 6 18 6 18 17 25 17 25 2 16 2 16 3 17 3 17 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">0.0 180.0 179.9956 -0.0044 0.0 179.9953 -179.9956 -0.0004 -145.8576 -34.0641 90.034 34.1382 145.9318 -89.9702 -0.0123 -179.9935 -179.9328 0.086 -0.1498 179.8689 -179.9411 0.0776 0.0 179.9953 180.0 -0.0047 -179.9953 -3.4468 0.0047 176.5532 0.0 179.9953 -179.9953 0.0001 -180.0 3.4584 -0.0048 -176.5464 0.0 -179.9939 -179.9952 0.0109 0.0047 179.9998 179.9998 -0.005 0.0 179.9939 -179.9952 -0.0012 0.0047 179.9998 179.9998 -0.005 -179.9859 -0.0048 3.1667 -176.8521 -179.9765 0.0047 -3.1355 176.8457 -0.0047 179.9892 180.0 -0.006 -0.0047 179.9953 180.0 0.0 179.9859 -0.0079 0.0048 -179.9891 179.9813 -0.0187 0.0 180.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">175</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7733 LenP2D= 25996.</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= 198 RedAO= T EigKep= 2.94D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 6 out of a maximum of 175</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="87">0.00650 0.01056 0.01547 0.01547 0.01548 0.01552 0.01732 0.01971 0.01972 0.02044 0.02045 0.02052 0.02067 0.02086 0.02089 0.02092 0.02104 0.02108 0.02134 0.02142 0.02153 0.02153 0.02162 0.02168 0.02171 0.02182 0.07119 0.07472 0.13655 0.15736 0.15991 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16009 0.16032 0.16046 0.17041 0.22200 0.22440 0.23480 0.23510 0.23808 0.24589 0.24667 0.24841 0.24960 0.24999 0.25325 0.26191 0.34303 0.34735 0.34878 0.34934 0.35067 0.35080 0.35138 0.35171 0.35349 0.35647 0.36545 0.38018 0.39561 0.41762 0.41843 0.43251 0.43860 0.44286 0.44367 0.45204 0.45336 0.45728 0.45753 0.45757 0.45767 0.45818 0.45937 0.46019 0.46537 0.47029 0.50478 0.55111 0.58177</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.88843424D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00093427 0.00000073</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000211 0.00000205</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="165">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="165">2.66302 2.66295 2.80100 2.59883 1.92440 1.92433 2.59883 1.92440 1.92433 2.74600 2.66986 2.74595 2.66982 2.66296 2.71662 2.66295 2.71661 2.07131 2.68657 2.06384 2.68657 2.06386 2.07687 2.07681 2.08777 2.61313 2.06985 2.61314 2.06985 2.72992 2.72994 2.06909 2.06909 2.13068 2.07647 2.07604 2.12339 2.11126 2.04853 2.12339 2.11126 2.04853 2.06878 2.12802 2.08637 2.06887 2.12785 2.08645 2.08632 2.07040 2.12643 2.08627 2.07037 2.12650 2.11670 2.08313 2.08314 2.10399 2.11796 2.06058 2.10395 2.11791 2.06068 1.91320 1.91336 1.94792 1.86548 1.91100 1.91104 2.12306 2.06413 2.09599 2.12304 2.06413 2.09600 2.10865 2.08123 2.09328 2.10865 2.08124 2.09327 2.08870 2.10801 2.08640 2.08872 2.10800 2.08639 -0.13926 3.00873 2.99925 -0.13594 0.13925 -3.00893 -2.99926 0.13574 -2.59048 -0.54790 1.57248 0.54813 2.59070 -1.57210 0.01126 -3.13762 -3.12585 0.00846 -0.01122 3.13762 3.12583 -0.00851 0.05018 -3.10075 -3.09766 0.03460 3.10798 -0.07308 -0.02715 3.07498 -0.05014 3.10074 3.09788 -0.03443 -3.10794 0.07300 0.02700 -3.07525 0.03487 -3.12926 -3.09708 0.02198 -0.01493 3.13090 3.11710 -0.02025 -0.03489 3.12924 3.09710 -0.02195 0.01486 -3.13093 -3.11723 0.02017 3.13406 -0.00020 0.03065 -3.10361 -3.13406 0.00023 -0.03055 3.10374 -0.01229 -3.14143 3.12498 -0.00415 0.01224 3.14146 -3.12508 0.00414 -3.11412 0.01517 0.02025 -3.13365 3.11423 -0.01514 -0.02017 3.13364</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="165">-0.00010 -0.00001 0.00002 0.00005 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00006 0.00005 0.00009 0.00009 0.00007 -0.00002 0.00008 -0.00002 0.00000 0.00006 0.00002 0.00006 -0.00001 0.00002 0.00004 -0.00001 0.00006 -0.00001 0.00005 -0.00001 -0.00006 -0.00007 0.00001 0.00001 0.00007 -0.00013 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00002 -0.00001 -0.00002 -0.00003 0.00008 -0.00006 -0.00004 0.00002 0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00003 -0.00004 -0.00008 -0.00001 0.00006 0.00004 0.00004 -0.00002 0.00005 -0.00003 -0.00001 0.00004 -0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="165">-0.00031 -0.00032 -0.00015 0.00015 -0.00001 -0.00003 0.00015 -0.00001 -0.00003 -0.00010 0.00002 -0.00010 0.00002 0.00017 -0.00003 0.00017 -0.00003 -0.00002 -0.00006 0.00004 -0.00006 0.00004 0.00015 0.00015 -0.00008 0.00014 -0.00003 0.00014 -0.00003 -0.00015 -0.00015 0.00000 0.00000 0.00005 -0.00002 -0.00003 -0.00017 -0.00017 0.00034 -0.00017 -0.00017 0.00034 0.00007 -0.00018 0.00012 0.00007 -0.00019 0.00012 -0.00013 0.00006 0.00007 -0.00013 0.00006 0.00007 -0.00003 0.00001 0.00001 -0.00019 0.00001 0.00017 -0.00019 0.00001 0.00017 -0.00020 -0.00020 0.00009 -0.00013 0.00021 0.00021 -0.00016 0.00035 -0.00019 -0.00016 0.00035 -0.00019 -0.00009 -0.00004 0.00013 -0.00009 -0.00004 0.00013 0.00004 -0.00026 0.00021 0.00005 -0.00026 0.00021 -0.00036 -0.00020 -0.00095 -0.00079 0.00036 0.00020 0.00095 0.00079 0.00045 0.00007 0.00026 -0.00012 -0.00050 -0.00031 0.00004 0.00006 0.00006 0.00008 -0.00007 -0.00008 -0.00004 -0.00005 0.00008 0.00004 -0.00007 -0.00011 0.00005 -0.00033 0.00021 -0.00017 -0.00008 -0.00004 0.00008 0.00012 -0.00005 0.00033 -0.00021 0.00017 0.00018 0.00031 0.00022 0.00036 0.00003 -0.00003 -0.00002 -0.00007 -0.00018 -0.00031 -0.00022 -0.00036 -0.00003 0.00003 0.00001 0.00007 -0.00021 -0.00022 0.00017 0.00015 0.00021 0.00022 -0.00016 -0.00015 -0.00004 -0.00012 0.00002 -0.00006 0.00004 0.00011 -0.00002 0.00006 0.00012 0.00019 0.00014 0.00021 -0.00012 -0.00019 -0.00013 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="165">-0.00003 0.00013 0.00024 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00015 0.00010 0.00025 0.00021 0.00002 -0.00008 0.00005 -0.00008 0.00002 0.00014 0.00000 0.00014 -0.00006 -0.00008 0.00001 0.00001 0.00006 -0.00001 0.00002 -0.00001 -0.00008 -0.00012 0.00002 0.00003 0.00014 -0.00047 0.00033 -0.00010 -0.00009 0.00019 -0.00010 -0.00009 0.00019 -0.00002 0.00009 -0.00008 -0.00018 0.00043 -0.00025 -0.00009 0.00001 0.00007 0.00000 0.00008 -0.00008 0.00011 -0.00006 -0.00005 0.00005 -0.00031 0.00027 0.00013 -0.00019 0.00007 -0.00007 -0.00035 -0.00011 0.00040 0.00012 0.00002 0.00002 0.00007 -0.00008 0.00005 0.00006 -0.00011 -0.00003 0.00010 -0.00007 -0.00002 0.00008 -0.00005 0.00007 -0.00021 0.00014 0.00004 -0.00020 0.00016 -0.00024 0.00018 -0.00099 -0.00057 0.00022 0.00024 0.00097 0.00099 0.00119 0.00144 0.00115 0.00046 0.00071 0.00043 0.00021 0.00036 -0.00003 0.00012 -0.00020 -0.00030 0.00003 -0.00007 0.00016 0.00033 -0.00024 -0.00008 -0.00046 -0.00011 -0.00004 0.00031 -0.00014 -0.00024 -0.00016 -0.00026 0.00030 0.00019 0.00032 0.00021 -0.00010 0.00021 -0.00027 0.00004 0.00009 -0.00011 0.00026 0.00006 0.00009 -0.00022 0.00020 -0.00011 0.00007 0.00016 -0.00004 0.00006 0.00030 0.00014 -0.00003 -0.00018 -0.00028 -0.00018 -0.00018 -0.00008 0.00001 -0.00020 0.00021 0.00001 0.00008 0.00011 -0.00002 0.00001 -0.00028 -0.00007 -0.00013 0.00008 0.00008 0.00005 -0.00002 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="165">-0.00034 -0.00018 0.00008 0.00018 -0.00004 -0.00004 0.00018 -0.00004 -0.00004 0.00005 0.00013 0.00015 0.00024 0.00019 -0.00011 0.00022 -0.00011 0.00000 0.00008 0.00003 0.00008 -0.00003 0.00007 0.00015 -0.00007 0.00020 -0.00003 0.00016 -0.00003 -0.00024 -0.00027 0.00003 0.00003 0.00021 -0.00050 0.00029 -0.00027 -0.00026 0.00053 -0.00027 -0.00026 0.00053 0.00006 -0.00010 0.00003 -0.00010 0.00023 -0.00013 -0.00021 0.00007 0.00014 -0.00012 0.00014 -0.00001 0.00009 -0.00004 -0.00004 -0.00013 -0.00030 0.00044 -0.00006 -0.00019 0.00024 -0.00027 -0.00054 -0.00001 0.00028 0.00033 0.00023 -0.00015 0.00042 -0.00027 -0.00011 0.00041 -0.00029 -0.00012 0.00006 0.00006 -0.00012 0.00004 0.00008 0.00012 -0.00047 0.00035 0.00008 -0.00045 0.00037 -0.00060 -0.00003 -0.00193 -0.00137 0.00058 0.00044 0.00192 0.00177 0.00164 0.00151 0.00142 0.00034 0.00021 0.00012 0.00025 0.00042 0.00003 0.00020 -0.00027 -0.00038 -0.00001 -0.00012 0.00024 0.00037 -0.00031 -0.00019 -0.00040 -0.00043 0.00017 0.00014 -0.00022 -0.00028 -0.00008 -0.00014 0.00025 0.00052 0.00011 0.00037 0.00008 0.00053 -0.00005 0.00040 0.00012 -0.00014 0.00024 -0.00001 -0.00008 -0.00053 -0.00002 -0.00047 0.00004 0.00019 -0.00003 0.00013 0.00009 -0.00008 0.00014 -0.00003 -0.00007 0.00004 -0.00034 -0.00023 -0.00003 -0.00032 0.00023 -0.00005 0.00012 0.00022 -0.00004 0.00007 -0.00016 0.00012 0.00001 0.00029 -0.00004 -0.00014 -0.00015 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="165">2.66268 2.66277 2.80108 2.59901 1.92436 1.92429 2.59901 1.92436 1.92429 2.74606 2.66999 2.74610 2.67005 2.66315 2.71651 2.66316 2.71651 2.07131 2.68665 2.06388 2.68665 2.06384 2.07694 2.07696 2.08770 2.61332 2.06982 2.61330 2.06982 2.72969 2.72967 2.06912 2.06912 2.13089 2.07597 2.07632 2.12312 2.11100 2.04906 2.12312 2.11100 2.04906 2.06884 2.12792 2.08640 2.06877 2.12808 2.08632 2.08612 2.07047 2.12656 2.08615 2.07051 2.12649 2.11679 2.08309 2.08310 2.10386 2.11766 2.06102 2.10389 2.11772 2.06092 1.91294 1.91282 1.94791 1.86575 1.91133 1.91126 2.12292 2.06454 2.09572 2.12293 2.06454 2.09571 2.10853 2.08130 2.09334 2.10854 2.08128 2.09335 2.08882 2.10754 2.08676 2.08880 2.10755 2.08677 -0.13986 3.00870 2.99731 -0.13731 0.13982 -3.00850 -2.99735 0.13752 -2.58884 -0.54640 1.57389 0.54847 2.59091 -1.57198 0.01151 -3.13720 -3.12582 0.00866 -0.01149 3.13724 3.12582 -0.00863 0.05043 -3.10038 -3.09797 0.03441 3.10757 -0.07351 -0.02698 3.07512 -0.05036 3.10046 3.09780 -0.03457 -3.10769 0.07352 0.02711 -3.07487 0.03494 -3.12874 -3.09713 0.02237 -0.01481 3.13076 3.11735 -0.02027 -0.03498 3.12871 3.09709 -0.02242 0.01489 -3.13075 -3.11725 0.02029 3.13415 -0.00028 0.03079 -3.10364 -3.13413 0.00027 -0.03089 3.10351 -0.01233 3.14144 3.12522 -0.00420 0.01236 -3.14151 -3.12512 0.00420 -3.11428 0.01528 0.02026 -3.13336 3.11419 -0.01528 -0.02033 3.13339</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">0.000130 0.000033 0.005194 0.000934</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">-5.449675e-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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">4 5 11 14 28 29 15 30 31 6 9 7 10 8 12 8 13 18 14 19 15 20 21 22 23 16 24 17 25 16 17 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4092 1.4092 1.4822 1.3752 1.0183 1.0183 1.3752 1.0183 1.0183 1.4531 1.4128 1.4531 1.4128 1.4092 1.4376 1.4092 1.4376 1.0961 1.4217 1.0921 1.4217 1.0921 1.099 1.099 1.1048 1.3828 1.0953 1.3828 1.0953 1.4446 1.4446 1.0949 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">4 4 5 14 14 28 15 15 30 1 1 6 1 1 7 4 4 8 5 5 8 6 6 7 4 4 14 5 5 15 1 1 1 21 21 22 6 6 16 7 7 17 2 2 9 3 3 10 12 12 14 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">5 11 11 28 29 29 30 31 31 6 9 9 7 10 10 8 12 12 8 13 13 7 18 18 14 19 19 15 20 20 21 22 23 22 23 23 16 24 24 17 25 25 9 16 16 10 17 17 14 26 26 15 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">122.0787 118.9729 118.9481 121.6613 120.966 117.3722 121.6613 120.9661 117.3721 118.5323 121.9264 119.5402 118.5373 121.9168 119.5448 119.5375 118.6251 121.8352 119.5347 118.6234 121.8397 121.2778 119.3548 119.3549 120.5498 121.3503 118.0627 120.5476 121.347 118.0684 109.6184 109.6274 111.6078 106.8839 109.4925 109.4943 121.6424 118.2657 120.0915 121.6415 118.2661 120.092 120.8168 119.2459 119.9359 120.8168 119.2465 119.9353 119.6738 120.7802 119.5422 119.6749 120.7798 119.5416</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">5 5 11 11 4 4 11 11 4 4 4 5 5 5 28 28 29 29 30 30 31 31 1 1 9 9 1 1 6 6 1 1 10 10 1 1 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 8 8 4 4 19 19 5 5 20 20 6 6 24 24 7 7 25 25 2 2 9 9 3 3 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">4 4 4 4 5 5 5 5 11 11 11 11 11 11 14 14 14 14 15 15 15 15 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">6 9 6 9 7 10 7 10 21 22 23 21 22 23 9 16 9 16 10 17 10 17 8 12 8 12 14 19 14 19 8 13 8 13 15 20 15 20 7 18 7 18 16 24 16 24 6 18 6 18 17 25 17 25 2 16 2 16 3 17 3 17 14 26 14 26 15 27 15 27 12 26 12 26 13 27 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-7.9792 172.3877 171.8441 -7.789 7.9782 -172.3992 -171.8452 7.7774 -148.4234 -31.3926 90.0962 31.4055 148.4363 -90.0749 0.6449 -179.7724 -179.098 0.4846 -0.643 179.7725 179.0971 -0.4874 2.8753 -177.6596 -177.4826 1.9825 178.0739 -4.187 -1.5557 176.1834 -2.8728 177.6593 177.4955 -1.9725 -178.0718 4.1825 1.5471 -176.1986 1.9979 -179.2936 -177.4494 1.2591 -0.8555 179.3875 178.5967 -1.1603 -1.9992 179.2922 177.451 -1.2575 0.8512 -179.3894 -178.6039 1.1555 179.5681 -0.0117 1.7561 -177.8237 -179.5685 0.0131 -1.7504 177.8312 -0.7043 180.0095 179.0483 -0.2378 0.7014 -180.0079 -179.0537 0.237 -178.4261 0.8689 1.1603 -179.5446 178.4323 -0.8673 -1.1559</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.0000"
                                 y3="-0.9735"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.8086"
                                 y3="-1.1417"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.8087"
                                 y3="-1.1416"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.1871"
                                 y3="-0.3386"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.1871"
                                 y3="-0.3386"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2156"
                                 y3="1.0709"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.2156" y3="1.0709" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0001"
                                 y3="1.7660"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.3801"
                                 y3="-1.0694"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3801"
                                 y3="-1.0694"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.0001"
                                 y3="-2.4523"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4583"
                                 y3="1.7244"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4583"
                                 y3="1.7245"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.6056"
                                 y3="-0.4046"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6056"
                                 y3="-0.4045"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6450"
                                 y3="0.9887"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.6450"
                                 y3="0.9887"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.0001"
                                 y3="2.8551"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.4365"
                                 y3="-2.1495"
                                 z3="-0.0537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.4365"
                                 y3="-2.1495"
                                 z3="-0.0537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.8348"
                                 y3="-2.8646"
                                 z3="0.5661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.8351"
                                 y3="-2.8650"
                                 z3="0.5649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.0007"
                                 y3="-2.7985"
                                 z3="-1.0361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.5121"
                                 y3="2.8109"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.5120"
                                 y3="2.8109"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.5956"
                                 y3="1.5162"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.5957"
                                 y3="1.5162"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.7843"
                                 y3="-2.1527"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.6974"
                                 y3="-0.6591"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.7844"
                                 y3="-2.1526"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.6973"
                                 y3="-0.6589"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.16989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,15-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,8,9,10,6,7,14,15,4,5,2,3,1/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s4;s5;s1;s6;s7;s2s9;s3s10;s12s14;s13s15;s8;s9;s10;s11;s11;s11;s12;s13;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.811541 0.000000 4.811637 9.617300 0.000000 1.346219 3.709479 6.049333 0.000000 1.346219 6.049247 3.709555 2.374200 0.000000 2.378498 4.219627 6.417737 1.409788 2.785616 0.000000 2.378498 6.417677 4.219659 2.785616 1.409788 2.431200 0.000000 2.739500 5.619287 5.619492 2.416260 2.416358 1.400216 1.400389 0.000000 2.382031 2.429576 7.189163 1.399042 3.641289 2.436585 4.184488 3.701877 0.000000 2.382031 7.189064 2.429673 3.641289 1.399042 4.184488 2.436585 3.702006 4.760200 0.000000 1.478800 4.984102 4.984031 2.424288 2.424190 3.727045 3.726980 4.218300 2.752774 2.752601 0.000000 3.649918 3.706540 7.811738 2.423204 4.188664 1.404053 3.731568 2.458552 2.794894 5.587077 4.846499 0.000000 3.649992 7.811718 3.706604 4.188714 2.423289 3.731586 1.404100 2.458750 5.587127 2.794994 4.846484 4.916600 0.000000 3.650205 1.410860 8.446515 2.419400 4.793154 2.808772 5.041931 4.208460 1.394206 6.022505 4.146583 2.418458 6.426815 0.000000 3.650221 8.446433 1.410945 4.793153 2.419398 5.041902 2.808719 4.208580 6.022516 1.394253 4.146458 6.426749 2.418458 7.211200 0.000000 4.139596 2.427461 8.717983 2.793385 5.011079 2.430790 4.861295 3.726861 2.415729 6.366915 5.012707 1.396249 6.147493 1.393857 7.383238 0.000000 4.139596 8.717910 2.427422 5.011079 2.793385 4.861295 2.430790 3.727056 6.366915 2.415729 5.012562 6.147481 1.396302 7.383257 1.393757 7.290000 0.000000 3.828600 6.252686 6.252853 3.407153 3.407222 2.158891 2.159004 1.089100 4.589782 4.589886 5.307400 2.705777 2.705917 4.860584 4.860665 4.094966 4.095144 0.000000 2.705992 2.577872 7.315165 2.200737 4.051261 3.444482 4.869466 4.611948 1.082904 4.936512 2.455932 3.874332 6.242583 2.101034 6.289268 3.363279 6.843671 5.566414 0.000000 2.705992 7.315056 2.577993 4.051261 2.200737 4.869466 3.444482 4.612054 4.936510 1.082909 2.455734 6.242519 3.874435 6.289239 2.101122 6.843670 3.363282 5.566501 4.873000 0.000000 2.143273 5.927613 4.368228 3.284696 2.612520 4.473563 3.994201 4.739197 3.725425 2.435375 1.089528 5.676620 4.900607 5.107772 3.748304 5.936086 4.802656 5.807959 3.405426 1.860366 0.000000 2.143426 4.367763 5.928072 2.612607 3.284981 3.994396 4.473901 4.739462 2.435224 3.725680 1.089440 4.900673 5.677058 3.748128 5.108119 4.802683 5.936438 5.808250 1.859862 3.405580 1.669900 0.000000 2.098602 5.191172 5.189900 2.921554 2.920985 4.186304 4.185898 4.680616 3.119535 3.118500 1.092504 5.251343 5.250813 4.450781 4.449747 5.357920 5.357006 5.747774 2.706705 2.705445 1.807522 1.807259 0.000000 4.542282 4.571319 8.319638 3.416866 4.858336 2.169911 4.113800 2.720654 3.882545 6.244225 5.832017 1.087831 5.087744 3.396348 6.911226 2.145664 6.421082 2.512389 4.961266 7.006931 6.613140 5.945368 6.233204 0.000000 4.542227 8.319509 4.571333 4.858260 3.416828 4.113709 2.169851 2.720747 6.244147 3.882541 5.831888 5.087668 1.087726 6.911184 3.396286 6.420986 2.145717 2.512489 7.006862 4.961266 5.945137 6.613465 6.232632 5.024100 0.000000 5.226676 2.666421 9.772654 3.880484 6.072883 3.409207 5.828236 4.602284 3.404962 7.439470 6.072022 2.147417 7.056975 2.160919 8.423109 1.087151 8.257466 4.786572 4.254639 7.930364 7.000080 5.801326 6.388749 2.453002 7.224557 0.000000 5.226764 9.772681 2.666321 6.072978 3.880572 5.828336 3.409306 4.602584 7.439564 3.405027 6.071946 7.057072 2.147526 8.423229 2.160876 8.257566 1.087238 4.786860 7.930453 4.254691 5.801391 7.000536 6.387830 7.224754 2.453172 9.191300 0.000000 4.927478 1.011292 9.646138 4.028748 6.240879 4.809076 6.811050 6.184236 2.636990 7.245838 4.793771 4.521303 8.215104 2.108361 8.570101 3.341616 8.995637 6.925795 2.348423 7.221003 5.692207 4.052447 4.938361 5.458958 8.824586 3.673749 10.072002 0.000000 5.706068 1.011370 10.517174 4.521673 6.891956 4.804106 7.126182 6.191958 3.342578 8.087914 5.973029 4.021547 8.496881 2.107225 9.306483 2.632032 9.486605 6.693940 3.585742 8.269487 6.917757 5.369179 6.173898 4.710312 8.912640 2.438420 10.520449 1.750598 0.000000 4.927551 9.646117 1.011294 6.240946 4.028792 6.811091 4.809084 6.184405 7.245922 2.637041 4.793678 8.215098 4.521355 8.570158 2.108418 8.995696 3.341557 6.925930 7.221113 2.348556 4.052756 5.692406 4.937408 8.824695 5.458950 10.071966 3.673650 9.568700 10.587666 0.000000 5.705979 10.516988 1.011242 6.891847 4.521559 7.126036 4.803940 6.191971 8.087824 3.342503 5.972803 8.496701 4.021407 9.306375 2.107114 9.486472 2.631829 6.693920 8.269434 3.585757 5.369247 6.917916 6.172835 8.912562 4.710164 10.520212 2.438152 10.587510 11.394700 1.750579 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2975088 0.2791067 0.2300590</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-10.08645 -10.08643 -10.05910 -10.05449 -10.04765 -10.04764 -10.03798 -10.03797 -10.02984 -10.02983 -10.02601 -10.02600 -1.07275 -0.97291 -0.97080 -0.92114 -0.91789 -0.86035 -0.84086 -0.81105 -0.80738 -0.78921 -0.73576 -0.72993 -0.68983 -0.68806 -0.64600 -0.64427 -0.62308 -0.60390 -0.59515 -0.57300 -0.57108 -0.56338 -0.56229 -0.55122 -0.53029 -0.52351 -0.52218 -0.50295 -0.49793 -0.48367 -0.48230 -0.47400 -0.45422 -0.45317 -0.44559 -0.43858 -0.42695 -0.41186 -0.36778 -0.34648 -0.31614 -0.30885</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.23193 -0.17078 -0.15164 -0.14634 -0.09703 -0.06619 -0.05658 -0.04742 -0.02601 -0.02083 -0.01929 -0.01393 -0.01364 -0.00798 0.00307 0.00906 0.01447 0.02870 0.03471 0.03782 0.05293 0.05870 0.07278 0.08913 0.09321 0.10229 0.10435 0.10739 0.11108 0.11809 0.13900 0.14788 0.15306 0.15758 0.16042 0.16823 0.16921 0.16999 0.17931 0.18981 0.19443 0.20564 0.22325 0.22579 0.22798 0.23457 0.23550 0.24851 0.24937 0.25287 0.26611 0.26804 0.27505 0.27596 0.27819 0.29552 0.29873 0.30707 0.30853 0.31208 0.32243 0.33551 0.33623 0.36113 0.36326 0.37021 0.39327 0.39400 0.40541 0.41073 0.41311 0.41740 0.44060 0.45115 0.48851 0.50811 0.51954 0.53732 0.54479 0.55955 0.57403 0.57679 0.58839 0.61311 0.62450 0.66510 0.66663 0.68275 0.71242 0.74360 0.76890 0.79238 0.79514 0.82352 0.84069 0.85000 0.85381 0.86855 0.87911 0.89112 0.89450 0.93623 0.94448 0.95423 0.97954 0.99406 1.01064 1.02382 1.05580 1.06140 1.08721 1.10062 1.10291 1.13280 1.19075 1.21117 1.26078 1.29013 1.29393 1.34961 1.35358 1.45176 22.11986 22.28180 22.38749 22.43507 22.43588 22.46341 22.48267 22.52029 22.57283 22.59472 22.60460 22.64100 22.68125 22.69361 31.36305 31.36643 31.41177</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="198">-14.20047 -14.13757 -14.13754 -10.08986 -10.08984 -10.08645 -10.08643 -10.05910 -10.05449 -10.04765 -10.04764 -10.03798 -10.03797 -10.02984 -10.02983 -10.02601 -10.02600 -1.07275 -0.97291 -0.97080 -0.92114 -0.91789 -0.86035 -0.84086 -0.81105 -0.80738 -0.78921 -0.73576 -0.72993 -0.68983 -0.68806 -0.64600 -0.64427 -0.62308 -0.60390 -0.59515 -0.57300 -0.57108 -0.56338 -0.56229 -0.55122 -0.53029 -0.52351 -0.52218 -0.50295 -0.49793 -0.48367 -0.48230 -0.47400 -0.45422 -0.45317 -0.44559 -0.43858 -0.42695 -0.41186 -0.36778 -0.34648 -0.31614 -0.30885 -0.23193 -0.17078 -0.15164 -0.14634 -0.09703 -0.06619 -0.05658 -0.04742 -0.02601 -0.02083 -0.01929 -0.01393 -0.01364 -0.00798 0.00307 0.00906 0.01447 0.02870 0.03471 0.03782 0.05293 0.05870 0.07278 0.08913 0.09321 0.10229 0.10435 0.10739 0.11108 0.11809 0.13900 0.14788 0.15306 0.15758 0.16042 0.16823 0.16921 0.16999 0.17931 0.18981 0.19443 0.20564 0.22325 0.22579 0.22798 0.23457 0.23550 0.24851 0.24937 0.25287 0.26611 0.26804 0.27505 0.27596 0.27819 0.29552 0.29873 0.30707 0.30853 0.31208 0.32243 0.33551 0.33623 0.36113 0.36326 0.37021 0.39327 0.39400 0.40541 0.41073 0.41311 0.41740 0.44060 0.45115 0.48851 0.50811 0.51954 0.53732 0.54479 0.55955 0.57403 0.57679 0.58839 0.61311 0.62450 0.66510 0.66663 0.68275 0.71242 0.74360 0.76890 0.79238 0.79514 0.82352 0.84069 0.85000 0.85381 0.86855 0.87911 0.89112 0.89450 0.93623 0.94448 0.95423 0.97954 0.99406 1.01064 1.02382 1.05580 1.06140 1.08721 1.10062 1.10291 1.13280 1.19075 1.21117 1.26078 1.29013 1.29393 1.34961 1.35358 1.45176 22.11986 22.28180 22.38749 22.43507 22.43588 22.46341 22.48267 22.52029 22.57283 22.59472 22.60460 22.64100 22.68125 22.69361 31.36305 31.36643 31.41177</array>
                     <matrix cols="198"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.15905 0.83102 0.82663 0.69151 1.01085 0.99316 1.13438 0.03125 0.09767 0.38703 1.15906 0.83136 0.81586 0.77083 0.96312 0.98477 1.19385 0.20107 0.22261 0.53493 1.15906 0.83136 0.81586 0.77080 0.96312 0.98477 1.19387 0.20104 0.22260 0.53497 1.17425 0.81375 0.76761 0.27803 0.88299 0.94531 0.80640 -0.01361 -0.07385 0.17765 1.17425 0.81375 0.76761 0.27804 0.88298 0.94531 0.80643 -0.01364 -0.07378 0.17767 1.17419 0.81384 0.75696 0.35261 0.94948 0.91222 0.81945 -0.15737 -0.28143 0.21284 1.17419 0.81384 0.75695 0.35279 0.94943 0.91219 0.81942 -0.15729 -0.28137 0.21287 1.17438 0.81376 0.75718 0.62110 0.93939 0.96966 0.70192 0.03836 0.21573 0.20936 1.17414 0.81405 0.73586 0.54798 0.90289 0.93846 0.85772 0.12935 0.17305 0.26909 1.17414 0.81405 0.73586 0.54805 0.90288 0.93847 0.85769 0.12918 0.17310 0.26911 1.17416 0.81431 0.73480 0.71932 0.99790 0.74705 0.97926 0.19280 0.06802 0.22660 1.17436 0.81398 0.75559 0.57447 0.92123 0.96312 0.73746 0.08344 0.16874 0.22098 1.17436 0.81398 0.75559 0.57445 0.92121 0.96315 0.73745 0.08351 0.16878 0.22099 1.17444 0.81392 0.77419 0.31673 0.87837 0.93336 0.75448 -0.13546 -0.24134 0.17105 1.17444 0.81392 0.77419 0.31676 0.87835 0.93337 0.75449 -0.13543 -0.24142 0.17105 1.17429 0.81404 0.74733 0.57424 0.95375 0.91193 0.78636 0.20973 0.05792 0.23446 1.17429 0.81404 0.74732 0.57429 0.95371 0.91196 0.78636 0.20973 0.05784 0.23446 0.51458 0.19959 0.51844 0.23798 0.51844 0.23788 0.51526 0.22528 0.51530 0.22522 0.50972 0.21198 0.51499 0.22188 0.51503 0.22179 0.51436 0.22565 0.51433 0.22573 0.49377 0.17635 0.49187 0.16881 0.49377 0.17634 0.49194 0.16878</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0018 -2.9742 -0.0311</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9744</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.3803 -64.7901 -104.2372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0029 0.0395 -0.0775</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">47.4222 -3.9875 -43.4347 0.0029 0.0395 -0.0775</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0571 -2.9172 -0.8571 -0.0067 -50.5771 0.2430 -0.0009 1.8496 0.7920 -0.0551</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2094.5808 -908.2853 -116.5829 0.0837 1.1274 0.0061 -3.2975 -0.0110 2.6535 -672.4097 -906.2690 -223.4276 -0.8033 0.0817 -0.0069</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.000003"
                                 y3="-1.090515"
                                 z3="0.096782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.890854"
                                 y3="-1.054766"
                                 z3="-0.184531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.890735"
                                 y3="-1.054818"
                                 z3="-0.18382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.233021"
                                 y3="-0.41152"
                                 z3="0.029788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.232931"
                                 y3="-0.411414"
                                 z3="0.029837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.228216"
                                 y3="1.041177"
                                 z3="0.064594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.228106"
                                 y3="1.041257"
                                 z3="0.064611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.000074"
                                 y3="1.731134"
                                 z3="0.102096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.462204"
                                 y3="-1.102038"
                                 z3="-0.061756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.462064"
                                 y3="-1.102012"
                                 z3="-0.061414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.000394"
                                 y3="-2.565185"
                                 z3="0.246235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.487352"
                                 y3="1.734651"
                                 z3="0.047845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.487254"
                                 y3="1.734709"
                                 z3="0.04791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.691683"
                                 y3="-0.38866"
                                 z3="-0.086657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.691565"
                                 y3="-0.388668"
                                 z3="-0.086239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.689427"
                                 y3="1.054308"
                                 z3="-0.01778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.68932"
                                 y3="1.054318"
                                 z3="-0.017552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.000109"
                                 y3="2.826566"
                                 z3="0.140063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.497471"
                                 y3="-2.189872"
                                 z3="-0.151971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.497218"
                                 y3="-2.189884"
                                 z3="-0.151347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.883244"
                                 y3="-2.877549"
                                 z3="0.821454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.882334"
                                 y3="-2.878192"
                                 z3="0.821231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.000717"
                                 y3="-3.073524"
                                 z3="-0.734668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.477161"
                                 y3="2.829306"
                                 z3="0.084565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.477086"
                                 y3="2.829366"
                                 z3="0.084574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.640394"
                                 y3="1.596852"
                                 z3="-0.029892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.640302"
                                 y3="1.596836"
                                 z3="-0.029602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.935487"
                                 y3="-2.071028"
                                 z3="-0.231962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.772065"
                                 y3="-0.545435"
                                 z3="-0.216268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.935351"
                                 y3="-2.071087"
                                 z3="-0.23111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.771962"
                                 y3="-0.545513"
                                 z3="-0.215516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.16989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,15-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,8,9,10,6,7,14,15,4,5,2,3,1/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s4;s5;s1;s6;s7;s2s9;s3s10;s12s14;s13s15;s8;s9;s10;s11;s11;s11;s12;s13;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.899071 0.000000 4.898906 9.781589 0.000000 1.409209 3.720140 6.161156 0.000000 1.409174 6.161217 3.720100 2.465952 0.000000 2.460421 4.227288 6.472748 1.453122 2.858055 0.000000 2.460432 6.472794 4.227304 2.858132 1.453096 2.456322 0.000000 2.821654 5.635879 5.635893 2.473126 2.473062 1.409177 1.409170 0.000000 2.467332 2.432211 7.354104 1.412830 3.760236 2.476300 4.269435 3.757100 0.000000 2.467165 7.354101 2.432212 3.760153 1.412805 4.269345 2.476315 3.757070 4.924268 0.000000 1.482223 5.137239 5.136302 2.491271 2.490924 3.814226 3.814012 4.298736 2.880979 2.880164 0.000000 3.764424 3.689399 7.891196 2.485904 4.294930 1.437571 3.779644 2.487873 2.838917 5.705726 4.971601 0.000000 3.764399 7.891241 3.689428 4.295005 2.485860 3.779680 1.437570 2.487920 5.705812 2.838938 4.971206 4.974606 0.000000 3.762286 1.375241 8.608781 2.461524 4.926044 2.852364 5.125609 4.261119 1.421671 6.195007 4.298780 2.444781 6.534988 0.000000 3.762143 8.608790 1.375241 4.926005 2.461478 5.125569 2.852380 4.261130 6.195028 1.421671 4.297966 6.534943 2.444809 7.383248 0.000000 4.269108 2.432987 8.837147 2.860917 5.136167 2.462624 4.918240 3.752838 2.481499 6.518624 5.175442 1.382807 6.214390 1.444613 7.521031 0.000000 4.269010 8.837166 2.433001 5.136182 2.860850 4.918240 2.462620 3.752869 6.518671 2.481499 5.174800 6.214372 1.382817 7.521049 1.444621 7.378747 0.000000 3.917320 6.252159 6.252231 3.466616 3.466562 2.168307 2.168302 1.096090 4.640751 4.640755 5.392796 2.717933 2.718017 4.900694 4.900755 4.095959 4.096046 0.000000 2.740043 2.649115 7.474955 2.189614 4.136649 3.478159 4.936297 4.655731 1.092138 5.078250 2.557099 3.929619 6.347422 2.162123 6.446148 3.458825 6.987075 5.611306 0.000000 2.739756 7.474838 2.649218 4.136432 2.189567 4.936117 3.478155 4.655651 5.078120 1.092150 2.555984 6.347251 3.929661 6.446013 2.162195 6.986930 3.458881 5.611269 4.994688 0.000000 2.121027 6.137976 4.515850 3.344639 2.613572 4.515254 4.006093 4.747387 3.889026 2.534691 1.099033 5.764701 4.944101 5.286700 3.860712 6.088771 4.902812 5.812188 3.584646 2.006025 0.000000 2.121115 4.517153 6.137031 2.614160 3.344494 4.006693 4.515364 4.747781 2.535818 3.888300 1.099000 4.944949 5.764634 3.861925 5.285999 4.903902 6.088367 5.812621 2.007379 3.583441 1.765579 0.000000 2.150264 5.320292 5.318918 3.031958 3.031443 4.368051 4.367695 4.876978 3.225763 3.224649 1.104799 5.470042 5.469406 4.611099 4.609910 5.583018 5.582036 5.964580 2.713175 2.711752 1.799660 1.799654 0.000000 4.636970 4.580867 8.333327 3.471863 4.926464 2.181208 4.114185 2.709659 3.934095 6.314468 5.938429 1.095318 5.083788 3.443789 6.959721 2.151902 6.417671 2.477675 5.024789 7.070528 6.663597 5.971740 6.454024 0.000000 4.636978 8.333393 4.580898 4.926585 3.471826 4.114278 2.181211 2.709749 6.314581 3.934116 5.938124 5.083837 1.095318 6.959794 3.443817 6.417725 2.151915 2.477818 7.070709 5.024833 5.970946 6.663676 6.453501 4.954247 0.000000 5.363885 2.667906 9.894315 3.955668 6.207467 3.458418 5.895499 4.644139 3.468362 7.598010 6.239848 2.158847 7.129405 2.201257 8.565454 1.094915 8.347373 4.803470 4.352735 8.080818 7.159303 5.905373 6.621860 2.492312 7.224314 0.000000 5.363787 9.894339 2.667915 6.207491 3.955602 5.895518 3.458414 4.644187 7.598062 3.468359 6.239171 7.129408 2.158850 8.565479 2.201258 8.347387 1.094915 4.803586 8.080961 4.352802 5.904227 7.158862 6.620811 7.224286 2.492323 9.280696 0.000000 5.042671 1.018346 9.878747 4.065801 6.393140 4.849497 6.911161 6.239097 2.661774 7.462696 4.983551 4.533745 8.346199 2.097265 8.790768 3.371389 9.176113 6.962958 2.442222 7.434092 5.968065 4.264830 5.061998 5.491523 8.891585 3.685275 10.256214 0.000000 5.806193 1.018311 10.675009 4.547680 7.010599 4.821077 7.183236 6.212890 3.359890 8.254371 6.133072 4.007229 8.572350 2.090303 9.465821 2.633620 9.597734 6.694239 3.664870 8.431457 7.128026 5.516124 6.323368 4.726073 8.917863 2.429981 10.632100 1.739983 0.000000 5.042489 9.878734 1.018347 6.393046 4.065774 6.911091 4.849516 6.239096 7.462677 2.661776 4.982549 8.346135 4.533775 8.790742 2.097266 9.176077 3.371402 6.963012 7.434192 2.442328 4.263547 5.966933 5.060539 8.891503 5.491554 10.256176 3.685284 9.870838 10.815571 0.000000 5.806038 10.675015 1.018311 7.010557 4.547635 7.183212 4.821093 6.212921 8.254384 3.359890 6.132152 8.572326 4.007257 9.465822 2.090303 9.597729 2.633637 6.694338 8.431576 3.664973 5.514822 7.127124 6.321996 8.917818 4.726105 10.632090 2.429995 10.815587 11.544027 1.739982 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2557131 0.2686741 0.2222030</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7699 LenP2D= 25743.</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= 198 RedAO= T EigKep= 3.37D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 193 193 194 194 194 MxSgAt= 31 MxSgA2= 31.</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">-704.806443646424</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.883291522155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076847875730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.940260255928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056968733773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.379361652709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.560898603219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.969719761731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.590358109022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.010819383788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041099622057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.025788438327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014969054539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026396471054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000608032727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026480241285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083770231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026482509400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002268115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026347623894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000134885506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026347883257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026347698648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000184610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026348100600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000401952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026348121777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026348122158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026348122399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026348122423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.026348122422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-705.026348122</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.025617166583e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.887279377847e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.347320684287e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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=  19701 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">-6.95160725e-04 -1.17014341e+00 -1.22543006e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023529 -0.049002383 0.007689130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027961778 0.018281062 -0.000313247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028119858 0.018256384 -0.000227737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032288723 -0.013614811 -0.000396444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032299409 -0.013591131 -0.000389794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011600128 0.020673873 0.000399197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011675249 0.020753186 0.000419084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120062 0.007036538 0.000065146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005590418 -0.007655678 -0.003346903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005619736 -0.007637904 -0.003339626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034732 -0.004388666 0.007036495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031117635 0.001412366 -0.000161977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031075963 0.001284862 -0.000176631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036803577 -0.037464278 0.000687014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036808841 -0.037592144 0.000614942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005698268 0.043337014 0.000558777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005666021 0.043466847 0.000566336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000090 0.004295113 -0.000044464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004494172 -0.004175457 -0.000023082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004490580 -0.004171498 -0.000025133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009932173 0.002445394 -0.002750339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009967168 0.002449031 -0.002720503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020530 -0.007476855 -0.003993863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001767628 0.004550098 -0.000007544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001754509 0.004619035 -0.000005971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005001731 0.002000696 -0.000018895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004948008 0.001976507 -0.000015106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002975057 -0.005439651 0.000057376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005853197 0.000381466 -0.000080341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002982862 -0.005432555 0.000039745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005963054 0.000423538 -0.000095639</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049002383</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014863911</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051051357507</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051121619633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070262126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051118215630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003404003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051122316239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004100609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051097856214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024460025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051098382496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000526282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051098274897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000107599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051098423392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051098429502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051098429657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051098429772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051098429754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-705.051098430</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.014826577283e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.848542888960e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.328796184907e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-14.197020 -14.144803 -14.144800 -10.093925 -10.093904 -10.093444 -10.093437 -10.058611 -10.051741 -10.049095 -10.049075 -10.038429 -10.038427 -10.032481 -10.032474 -10.030756 -10.030744 -1.036452 -0.980425 -0.979423 -0.907236 -0.902958 -0.847989 -0.828461 -0.805671 -0.794742 -0.777701 -0.727507 -0.716748 -0.682619 -0.679234 -0.645208 -0.639903 -0.616848 -0.603744 -0.593766 -0.570304 -0.557388 -0.555739 -0.550226 -0.546416 -0.523464 -0.517337 -0.514780 -0.497589 -0.489981 -0.481096 -0.480286 -0.474461 -0.454997 -0.450255 -0.442466 -0.431509 -0.414988 -0.409411 -0.364611 -0.347764 -0.315917 -0.304414 -0.227361 -0.170614 -0.152802 -0.147095 -0.103501 -0.062291 -0.058796 -0.051137 -0.032865 -0.023559 -0.020407 -0.017473 -0.016211 -0.008074 0.000007 0.003555 0.008675 0.019478 0.030997 0.032442 0.039050 0.052315 0.066508 0.079936 0.091678 0.092590 0.094727 0.110019 0.113370 0.117119 0.140167 0.145046 0.149660 0.152446 0.158424 0.162809 0.165279 0.165727 0.187001 0.188543 0.191884 0.204978 0.218690 0.225350 0.226031 0.230694 0.239621 0.239755 0.250269 0.252797 0.258416 0.258754 0.269363 0.272250 0.277203 0.288909 0.291636 0.301438 0.302070 0.310099 0.314647 0.317031 0.333479 0.347533 0.351593 0.370849 0.378091 0.382063 0.393408 0.397764 0.408261 0.415896 0.437658 0.447335 0.467576 0.494136 0.498103 0.528905 0.538523 0.545651 0.548672 0.569462 0.592239 0.604481 0.621935 0.657583 0.665348 0.677887 0.706692 0.735389 0.768825 0.786883 0.787433 0.822960 0.831635 0.843807 0.854816 0.866965 0.877131 0.900000 0.902903 0.925045 0.931803 0.942593 0.958021 0.978884 1.003625 1.017647 1.047889 1.057292 1.071398 1.081174 1.090316 1.101676 1.195823 1.216474 1.259738 1.287249 1.293693 1.336944 1.343435 1.449327 22.122131 22.287863 22.389843 22.429225 22.432868 22.444973 22.470131 22.506410 22.551250 22.589625 22.598630 22.628214 22.648445 22.668984 31.357124 31.360830 31.405726</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-11T00:19:14.000+02:00</scalar>
               </property>
               <property>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.15916 0.83104 0.82005 0.74610 0.97028 0.97419 1.13336 0.09926 0.09984 0.40697 1.15905 0.83135 0.81716 0.76691 0.97219 0.99275 1.18521 0.19304 0.23330 0.51662 1.15905 0.83135 0.81716 0.76691 0.97218 0.99275 1.18521 0.19304 0.23330 0.51663 1.17438 0.81383 0.76375 0.35374 0.85932 0.91786 0.79258 -0.04217 -0.07987 0.18485 1.17438 0.81383 0.76375 0.35370 0.85934 0.91789 0.79258 -0.04220 -0.07989 0.18487 1.17427 0.81390 0.75275 0.41223 0.93426 0.89193 0.81262 -0.13438 -0.28995 0.21826 1.17427 0.81390 0.75275 0.41219 0.93426 0.89193 0.81262 -0.13442 -0.28997 0.21825 1.17440 0.81379 0.75654 0.62380 0.93385 0.96158 0.70573 0.03150 0.20607 0.21691 1.17418 0.81411 0.73395 0.56876 0.88803 0.92938 0.85678 0.14182 0.16417 0.28091 1.17418 0.81411 0.73395 0.56878 0.88804 0.92938 0.85678 0.14179 0.16409 0.28093 1.17421 0.81434 0.73401 0.73588 0.98775 0.74763 0.96755 0.20460 0.06908 0.21589 1.17440 0.81399 0.75663 0.56672 0.91626 0.95571 0.73650 0.07540 0.15732 0.22366 1.17440 0.81399 0.75663 0.56673 0.91625 0.95571 0.73649 0.07540 0.15732 0.22366 1.17447 0.81398 0.77385 0.33634 0.87249 0.92614 0.74672 -0.12168 -0.24582 0.16912 1.17447 0.81398 0.77385 0.33639 0.87250 0.92614 0.74671 -0.12164 -0.24580 0.16912 1.17432 0.81408 0.74676 0.57924 0.95107 0.89097 0.78993 0.19418 0.06216 0.24069 1.17432 0.81408 0.74676 0.57925 0.95107 0.89096 0.78993 0.19416 0.06218 0.24070 0.51182 0.21059 0.51404 0.23813 0.51404 0.23815 0.51079 0.23101 0.51079 0.23098 0.50643 0.22743 0.51204 0.23189 0.51204 0.23189 0.51085 0.23684 0.51085 0.23684 0.48965 0.17364 0.48854 0.16740 0.48965 0.17364 0.48854 0.16740</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.240266 -0.667588 -0.667582 0.261741 0.261758 0.414123 0.414218 -0.424173 -0.552092 -0.552048 -0.650941 -0.376570 -0.376572 0.554395 0.554284 -0.443415 -0.443411 0.277598 0.247824 0.247809 0.258205 0.258232 0.266145 0.256067 0.256069 0.252315 0.252313 0.336715 0.344066 0.336715 0.344066</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.35300566e-05 -1.22410870e+00 -1.24646553e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0001 -3.1114 -0.3168</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1275</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3585 -65.0605 -104.9764</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0015 0.0071 1.0258</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">53.7733 -6.9287 -46.8446 -0.0015 0.0071 1.0258</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0111 -0.4305 0.3315 0.0044 -56.0658 -22.0705 -0.0007 1.9654 0.2052 -0.0103</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1909.9645 -944.0230 -127.4159 0.0202 0.0909 0.0155 4.0192 -0.1463 -5.9701 -692.8353 -932.0958 -229.7944 27.8884 -0.0177 0.0125</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">-705.0510984</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.083E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.686E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">39.9791379,-5.1513409,-34.8277969,-0.0011309,0.0053054,0.7626837</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14N3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000555 -1.0489278 -0.1225454</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.00000255"
                        y3="-1.09051537"
                        z3="0.09678189">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007213 0.000153383 -0.000041341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000112990 -0.000084343 -0.000008757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000113375 -0.000082069 -0.000010022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000137470 -0.000148502 -0.000004775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000137174 -0.000140321 0.000008958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000147891 0.000046890 0.000018602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000153500 0.000048501 0.000013193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000176 0.000031712 -0.000019368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000067509 -0.000062309 -0.000002982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000102437 -0.000055675 -0.000008727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016883 -0.000127217 0.000001972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000111504 0.000064954 -0.000004679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000108572 0.000063338 -0.000003844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014025 0.000166074 0.000004711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014317 0.000163698 0.000003574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000066250 -0.000162871 -0.000014198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000062848 -0.000162647 -0.000012743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000552 0.000003824 0.000011360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000047269 -0.000017487 0.000004572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000024862 0.000005020 -0.000007279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000024093 0.000040151 0.000016308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000062129 0.000046338 0.000017073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001238 0.000029084 -0.000001434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000038089 -0.000005333 0.000000317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000039145 -0.000005237 -0.000000385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000014551 0.000050214 0.000007160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000014479 0.000050517 0.000006245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000048784 0.000006941 0.000010224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000033111 0.000037794 0.000002748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000049279 0.000007599 0.000009975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000032510 0.000037979 0.000003543</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.89085418"
                        y3="-1.05476626"
                        z3="-0.18453051"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.89073503"
                        y3="-1.05481775"
                        z3="-0.18382004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.23302079"
                        y3="-0.41151969"
                        z3="0.02978838"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.232931"
                        y3="-0.41141443"
                        z3="0.02983719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.22821601"
                        y3="1.04117736"
                        z3="0.06459429"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.22810595"
                        y3="1.04125738"
                        z3="0.06461126"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00007362"
                        y3="1.73113408"
                        z3="0.10209619"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.46220384"
                        y3="-1.10203825"
                        z3="-0.06175647"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.46206398"
                        y3="-1.10201166"
                        z3="-0.06141408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00039366"
                        y3="-2.56518451"
                        z3="0.24623531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.48735228"
                        y3="1.7346506"
                        z3="0.04784461"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.48725378"
                        y3="1.73470909"
                        z3="0.04790971"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.69168315"
                        y3="-0.38866023"
                        z3="-0.08665694"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.69156502"
                        y3="-0.38866769"
                        z3="-0.08623859"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.68942688"
                        y3="1.0543078"
                        z3="-0.01777982"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.68932034"
                        y3="1.05431752"
                        z3="-0.01755207"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.00010915"
                        y3="2.82656588"
                        z3="0.14006308"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.49747066"
                        y3="-2.18987218"
                        z3="-0.15197145"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.49721778"
                        y3="-2.1898845"
                        z3="-0.15134739"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.88324437"
                        y3="-2.87754872"
                        z3="0.82145393"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.88233418"
                        y3="-2.87819153"
                        z3="0.82123055"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.00071704"
                        y3="-3.07352436"
                        z3="-0.73466764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.47716119"
                        y3="2.8293058"
                        z3="0.08456468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.47708594"
                        y3="2.82936623"
                        z3="0.0845741"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.64039373"
                        y3="1.59685156"
                        z3="-0.02989202"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6403024"
                        y3="1.59683613"
                        z3="-0.02960228"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.93548695"
                        y3="-2.07102772"
                        z3="-0.23196169"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.77206477"
                        y3="-0.54543491"
                        z3="-0.21626756"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.93535057"
                        y3="-2.07108701"
                        z3="-0.23111019"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.77196197"
                        y3="-0.54551264"
                        z3="-0.21551644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.16989999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,15-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,8,9,10,6,7,14,15,4,5,2,3,1/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s4;s5;s1;s6;s7;s2s9;s3s10;s12s14;s13s15;s8;s9;s10;s11;s11;s11;s12;s13;s16;s17;s2;s2;s3;s3;/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-KIMIK2154</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H14N3)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.0000"
                        y3="-1.09052"
                        z3="0.09678"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.89085"
                        y3="-1.05477"
                        z3="-0.18453"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.89074"
                        y3="-1.05482"
                        z3="-0.18382"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.23302"
                        y3="-0.41152"
                        z3="0.02979"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.23293"
                        y3="-0.41141"
                        z3="0.02984"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.22822"
                        y3="1.04118"
                        z3="0.06459"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.22811"
                        y3="1.04126"
                        z3="0.06461"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00007"
                        y3="1.73113"
                        z3="0.1021"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4622"
                        y3="-1.10204"
                        z3="-0.06176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.46206"
                        y3="-1.10201"
                        z3="-0.06141"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00039"
                        y3="-2.56519"
                        z3="0.24624"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.48735"
                        y3="1.73465"
                        z3="0.04785"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.48725"
                        y3="1.73471"
                        z3="0.04791"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.69168"
                        y3="-0.38866"
                        z3="-0.08666"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.69157"
                        y3="-0.38867"
                        z3="-0.08624"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.68943"
                        y3="1.05431"
                        z3="-0.01778"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.68932"
                        y3="1.05432"
                        z3="-0.01755"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.00011"
                        y3="2.82657"
                        z3="0.14006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.49747"
                        y3="-2.18987"
                        z3="-0.15197"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.49722"
                        y3="-2.18988"
                        z3="-0.15135"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.88324"
                        y3="-2.87755"
                        z3="0.82145"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.88233"
                        y3="-2.87819"
                        z3="0.82123"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.00072"
                        y3="-3.07352"
                        z3="-0.73467"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.47716"
                        y3="2.82931"
                        z3="0.08457"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.47709"
                        y3="2.82937"
                        z3="0.08457"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.64039"
                        y3="1.59685"
                        z3="-0.02989"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6403"
                        y3="1.59684"
                        z3="-0.0296"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.93549"
                        y3="-2.07103"
                        z3="-0.23196"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.77207"
                        y3="-0.54544"
                        z3="-0.21627"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.93535"
                        y3="-2.07109"
                        z3="-0.23111"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.77196"
                        y3="-0.54551"
                        z3="-0.21552"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 N 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.16989999999993</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,15-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,8,9,10,6,7,14,15,4,5,2,3,1/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s4;s5;s1;s6;s7;s2s9;s3s10;s12s14;s13s15;s8;s9;s10;s11;s11;s11;s12;s13;s16;s17;s2;s2;s3;s3;/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-1775.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=000002016-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000002016</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 0.000068 0.003563 0.001059</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.220504e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1113.2129402490</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.000003"
                                 y3="-1.090515"
                                 z3="0.096782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.890854"
                                 y3="-1.054766"
                                 z3="-0.184531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.890735"
                                 y3="-1.054818"
                                 z3="-0.18382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.233021"
                                 y3="-0.41152"
                                 z3="0.029788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.232931"
                                 y3="-0.411414"
                                 z3="0.029837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.228216"
                                 y3="1.041177"
                                 z3="0.064594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.228106"
                                 y3="1.041257"
                                 z3="0.064611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.000074"
                                 y3="1.731134"
                                 z3="0.102096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.462204"
                                 y3="-1.102038"
                                 z3="-0.061756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.462064"
                                 y3="-1.102012"
                                 z3="-0.061414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.000394"
                                 y3="-2.565185"
                                 z3="0.246235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.487352"
                                 y3="1.734651"
                                 z3="0.047845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.487254"
                                 y3="1.734709"
                                 z3="0.04791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.691683"
                                 y3="-0.38866"
                                 z3="-0.086657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.691565"
                                 y3="-0.388668"
                                 z3="-0.086239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.689427"
                                 y3="1.054308"
                                 z3="-0.01778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.68932"
                                 y3="1.054318"
                                 z3="-0.017552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.000109"
                                 y3="2.826566"
                                 z3="0.140063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.497471"
                                 y3="-2.189872"
                                 z3="-0.151971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.497218"
                                 y3="-2.189884"
                                 z3="-0.151347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.883244"
                                 y3="-2.877549"
                                 z3="0.821454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.882334"
                                 y3="-2.878192"
                                 z3="0.821231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.000717"
                                 y3="-3.073524"
                                 z3="-0.734668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.477161"
                                 y3="2.829306"
                                 z3="0.084565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.477086"
                                 y3="2.829366"
                                 z3="0.084574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.640394"
                                 y3="1.596852"
                                 z3="-0.029892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.640302"
                                 y3="1.596836"
                                 z3="-0.029602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.935487"
                                 y3="-2.071028"
                                 z3="-0.231962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.772065"
                                 y3="-0.545435"
                                 z3="-0.216268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.935351"
                                 y3="-2.071087"
                                 z3="-0.23111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.771962"
                                 y3="-0.545513"
                                 z3="-0.215516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.16989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,15-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,8,9,10,6,7,14,15,4,5,2,3,1/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s4;s5;s1;s6;s7;s2s9;s3s10;s12s14;s13s15;s8;s9;s10;s11;s11;s11;s12;s13;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.899071 0.000000 4.898905 9.781589 0.000000 1.409209 3.720140 6.161156 0.000000 1.409174 6.161217 3.720101 2.465952 0.000000 2.460420 4.227287 6.472748 1.453122 2.858054 0.000000 2.460432 6.472793 4.227304 2.858132 1.453095 2.456322 0.000000 2.821654 5.635878 5.635893 2.473126 2.473062 1.409177 1.409171 0.000000 2.467333 2.432211 7.354104 1.412829 3.760236 2.476300 4.269434 3.757099 0.000000 2.467165 7.354100 2.432212 3.760153 1.412806 4.269345 2.476315 3.757070 4.924268 0.000000 1.482224 5.137240 5.136301 2.491272 2.490925 3.814226 3.814012 4.298736 2.880980 2.880164 0.000000 3.764425 3.689399 7.891196 2.485905 4.294930 1.437571 3.779643 2.487872 2.838917 5.705726 4.971602 0.000000 3.764399 7.891241 3.689428 4.295006 2.485859 3.779680 1.437570 2.487921 5.705812 2.838939 4.971206 4.974606 0.000000 3.762286 1.375241 8.608781 2.461524 4.926044 2.852364 5.125609 4.261119 1.421670 6.195007 4.298780 2.444781 6.534988 0.000000 3.762142 8.608790 1.375241 4.926006 2.461478 5.125568 2.852380 4.261130 6.195028 1.421671 4.297966 6.534943 2.444809 7.383248 0.000000 4.269108 2.432987 8.837147 2.860917 5.136168 2.462624 4.918240 3.752837 2.481499 6.518624 5.175443 1.382808 6.214390 1.444613 7.521031 0.000000 4.269009 8.837166 2.433002 5.136182 2.860850 4.918240 2.462620 3.752869 6.518671 2.481500 5.174801 6.214371 1.382816 7.521048 1.444622 7.378747 0.000000 3.917320 6.252159 6.252231 3.466617 3.466562 2.168307 2.168302 1.096090 4.640751 4.640756 5.392796 2.717933 2.718017 4.900694 4.900755 4.095959 4.096046 0.000000 2.740044 2.649115 7.474955 2.189613 4.136649 3.478158 4.936297 4.655731 1.092138 5.078250 2.557099 3.929620 6.347422 2.162122 6.446148 3.458825 6.987075 5.611306 0.000000 2.739756 7.474838 2.649217 4.136432 2.189567 4.936116 3.478154 4.655651 5.078120 1.092149 2.555984 6.347251 3.929661 6.446013 2.162194 6.986931 3.458881 5.611268 4.994689 0.000000 2.121027 6.137976 4.515851 3.344639 2.613572 4.515253 4.006093 4.747387 3.889026 2.534691 1.099032 5.764701 4.944102 5.286699 3.860713 6.088771 4.902813 5.812188 3.584646 2.006025 0.000000 2.121116 4.517153 6.137031 2.614160 3.344495 4.006693 4.515364 4.747781 2.535819 3.888300 1.099001 4.944950 5.764634 3.861926 5.285999 4.903903 6.088367 5.812622 2.007380 3.583441 1.765578 0.000000 2.150264 5.320291 5.318918 3.031958 3.031443 4.368050 4.367694 4.876978 3.225763 3.224649 1.104798 5.470042 5.469406 4.611099 4.609910 5.583018 5.582036 5.964580 2.713175 2.711752 1.799660 1.799654 0.000000 4.636970 4.580867 8.333327 3.471864 4.926464 2.181208 4.114185 2.709658 3.934094 6.314469 5.938430 1.095318 5.083788 3.443789 6.959721 2.151902 6.417671 2.477675 5.024790 7.070528 6.663597 5.971740 6.454024 0.000000 4.636977 8.333393 4.580898 4.926585 3.471826 4.114278 2.181211 2.709749 6.314581 3.934116 5.938124 5.083837 1.095318 6.959793 3.443818 6.417725 2.151915 2.477818 7.070709 5.024832 5.970947 6.663677 6.453501 4.954247 0.000000 5.363886 2.667906 9.894315 3.955668 6.207467 3.458419 5.895499 4.644138 3.468362 7.598011 6.239849 2.158847 7.129406 2.201257 8.565454 1.094915 8.347373 4.803470 4.352735 8.080818 7.159304 5.905374 6.621860 2.492312 7.224314 0.000000 5.363786 9.894338 2.667915 6.207491 3.955601 5.895518 3.458414 4.644187 7.598062 3.468359 6.239171 7.129407 2.158850 8.565479 2.201258 8.347387 1.094914 4.803586 8.080961 4.352801 5.904227 7.158862 6.620810 7.224285 2.492322 9.280696 0.000000 5.042672 1.018347 9.878747 4.065801 6.393140 4.849497 6.911161 6.239097 2.661774 7.462697 4.983551 4.533746 8.346200 2.097266 8.790768 3.371389 9.176113 6.962958 2.442221 7.434092 5.968064 4.264830 5.061998 5.491523 8.891586 3.685276 10.256213 0.000000 5.806193 1.018311 10.675009 4.547680 7.010599 4.821077 7.183236 6.212890 3.359890 8.254371 6.133073 4.007229 8.572351 2.090303 9.465821 2.633620 9.597734 6.694239 3.664870 8.431457 7.128026 5.516124 6.323368 4.726073 8.917863 2.429981 10.632100 1.739984 0.000000 5.042489 9.878734 1.018347 6.393046 4.065774 6.911092 4.849516 6.239097 7.462678 2.661776 4.982549 8.346135 4.533775 8.790742 2.097266 9.176078 3.371403 6.963012 7.434192 2.442328 4.263548 5.966934 5.060540 8.891504 5.491554 10.256177 3.685284 9.870838 10.815572 0.000000 5.806037 10.675015 1.018311 7.010557 4.547635 7.183212 4.821093 6.212922 8.254384 3.359890 6.132152 8.572326 4.007257 9.465822 2.090303 9.597729 2.633638 6.694338 8.431576 3.664972 5.514822 7.127124 6.321996 8.917818 4.726105 10.632090 2.429995 10.815587 11.544027 1.739982 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H14N3(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.000039"
                                 y3="-0.996904"
                                 z3="0.106754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.890834"
                                 y3="-0.96372"
                                 z3="-0.174589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.890755"
                                 y3="-0.963637"
                                 z3="-0.17443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.232998"
                                 y3="-0.318547"
                                 z3="0.033801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.232954"
                                 y3="-0.318409"
                                 z3="0.03371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.228211"
                                 y3="1.134402"
                                 z3="0.0557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.228111"
                                 y3="1.134514"
                                 z3="0.055577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.000076"
                                 y3="1.824681"
                                 z3="0.087001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.462177"
                                 y3="-1.009868"
                                 z3="-0.051536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.462091"
                                 y3="-1.009774"
                                 z3="-0.051472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.000459"
                                 y3="-2.470188"
                                 z3="0.269302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.487357"
                                 y3="1.827683"
                                 z3="0.032862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.487249"
                                 y3="1.827807"
                                 z3="0.032645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.691667"
                                 y3="-0.296755"
                                 z3="-0.082704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.691581"
                                 y3="-0.296662"
                                 z3="-0.082703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.689427"
                                 y3="1.146768"
                                 z3="-0.026649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.68932"
                                 y3="1.146877"
                                 z3="-0.026837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.000124"
                                 y3="2.920407"
                                 z3="0.115235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.497434"
                                 y3="-2.098461"
                                 z3="-0.132081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.497255"
                                 y3="-2.098401"
                                 z3="-0.131739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.883345"
                                 y3="-2.777418"
                                 z3="0.847224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.882233"
                                 y3="-2.778086"
                                 z3="0.847106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.000733"
                                 y3="-2.987221"
                                 z3="-0.707046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.477179"
                                 y3="2.922621"
                                 z3="0.059855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.477068"
                                 y3="2.922746"
                                 z3="0.059584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.640402"
                                 y3="1.68917"
                                 z3="-0.043527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.640294"
                                 y3="1.689279"
                                 z3="-0.04376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.935456"
                                 y3="-1.980364"
                                 z3="-0.212987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.772054"
                                 y3="-0.454703"
                                 z3="-0.2108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.935382"
                                 y3="-1.980286"
                                 z3="-0.212692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.771973"
                                 y3="-0.454622"
                                 z3="-0.210699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.16989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,15-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,16,17,8,9,10,6,7,14,15,4,5,2,3,1/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s4;s5;s1;s6;s7;s2s9;s3s10;s12s14;s13s15;s8;s9;s10;s11;s11;s11;s12;s13;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2557130 0.2686741 0.2222030</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= 8515 NPrTT= 43764 LenC2= 7699 LenP2D= 25743.</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= 198 RedAO= T EigKep= 3.37D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 193 193 194 194 194 MxSgAt= 31 MxSgA2= 31.</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">-704.833644805168</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.909988593972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076343788804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.971064265809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061075671837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-704.528418415460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.442645850349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.003844778307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.475426362847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.046530358168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042685579861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.050808822468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004278464299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051098023088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289200620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051117698837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019675750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051099291200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018407638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051099620504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000329304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051099788333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051099913180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051099922812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051099923141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051099923294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051099923316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-705.051099923310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-705.051099923</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.014826448839e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.848542838518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.328796153461e+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=198154867.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      140116 IEndB=      140116 NGot=  2818572288 MDV=  2624357622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2624357622 LenY=  2624317977</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 2818571776 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=198023939.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.54D-15 1.04D-09 XBig12= 2.84D+03 4.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.54D-15 1.04D-09 XBig12= 2.89D+02 2.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.54D-15 1.04D-09 XBig12= 1.78D+00 1.89D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.54D-15 1.04D-09 XBig12= 6.20D-04 3.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 8.54D-15 1.04D-09 XBig12= 3.36D-08 1.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.54D-15 1.04D-09 XBig12= 5.08D-12 2.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.54D-15 1.04D-09 XBig12= 2.34D-15 4.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 446 with 96 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 217.62 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">409.183 0.003 174.036 0.000 2.988 69.637</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1107.361 0.013 371.972 -0.001 9.892 106.320</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">PT1637.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-11T00:21:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-14.19702 -14.14480 -14.14480 -10.09393 -10.09390 -10.09344 -10.09344 -10.05861 -10.05174 -10.04909 -10.04908 -10.03843 -10.03843 -10.03248 -10.03247 -10.03076 -10.03074 -1.03645 -0.98043 -0.97942 -0.90724 -0.90296 -0.84799 -0.82846 -0.80567 -0.79474 -0.77770 -0.72751 -0.71675 -0.68262 -0.67923 -0.64521 -0.63990 -0.61685 -0.60374 -0.59377 -0.57030 -0.55739 -0.55574 -0.55023 -0.54642 -0.52346 -0.51734 -0.51478 -0.49759 -0.48998 -0.48110 -0.48029 -0.47446 -0.45500 -0.45026 -0.44247 -0.43151 -0.41499 -0.40941 -0.36461 -0.34776 -0.31592 -0.30441</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.22736 -0.17062 -0.15280 -0.14709 -0.10350 -0.06229 -0.05880 -0.05114 -0.03287 -0.02356 -0.02041 -0.01747 -0.01621 -0.00807 0.00001 0.00355 0.00867 0.01948 0.03100 0.03244 0.03905 0.05232 0.06651 0.07993 0.09168 0.09259 0.09472 0.11002 0.11337 0.11712 0.14016 0.14505 0.14966 0.15245 0.15842 0.16281 0.16528 0.16573 0.18700 0.18854 0.19188 0.20497 0.21869 0.22536 0.22602 0.23069 0.23962 0.23975 0.25026 0.25280 0.25841 0.25875 0.26936 0.27225 0.27720 0.28891 0.29164 0.30144 0.30207 0.31010 0.31465 0.31703 0.33348 0.34753 0.35159 0.37084 0.37809 0.38206 0.39341 0.39776 0.40826 0.41590 0.43765 0.44734 0.46758 0.49414 0.49810 0.52891 0.53852 0.54565 0.54867 0.56946 0.59223 0.60448 0.62193 0.65758 0.66535 0.67789 0.70669 0.73539 0.76883 0.78688 0.78743 0.82296 0.83163 0.84381 0.85482 0.86696 0.87713 0.90000 0.90291 0.92504 0.93180 0.94259 0.95802 0.97888 1.00362 1.01765 1.04788 1.05729 1.07140 1.08117 1.09032 1.10168 1.19582 1.21647 1.25974 1.28725 1.29369 1.33694 1.34343 1.44933 22.12213 22.28786 22.38984 22.42922 22.43287 22.44497 22.47013 22.50641 22.55125 22.58963 22.59863 22.62821 22.64844 22.66898 31.35712 31.36083 31.40573</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.240278 -0.667584 -0.667578 0.261739 0.261756 0.414118 0.414213 -0.424164 -0.552082 -0.552039 -0.650935 -0.376570 -0.376571 0.554392 0.554280 -0.443422 -0.443418 0.277597 0.247825 0.247810 0.258204 0.258231 0.266144 0.256068 0.256070 0.252316 0.252315 0.336715 0.344067 0.336716 0.344066</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.240278 0.013198 0.013204 0.261739 0.261756 0.414118 0.414213 -0.146567 -0.304257 -0.304229 0.131644 -0.120503 -0.120502 0.554392 0.554280 -0.191106 -0.191103</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.23012568e-05 -1.04998179e+00 -1.13243020e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.09182969e+02 3.40975372e-03 1.74035940e+02 -2.63397409e-04 2.98765426e+00 6.96371778e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.9858 -3.9584 -0.0006 -0.0004 -0.0001 4.6602 56.9564 78.7714 108.5640</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">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="87">56.9555 78.7648 108.5567 135.7671 181.6113 183.1058 198.0023 295.5421 309.8334 325.3140 338.4335 405.7850 415.6436 425.8716 456.7238 464.6065 465.9822 477.5003 485.6807 507.5066 531.8049 565.8516 568.0604 594.6614 594.7809 630.1538 651.7006 690.7628 737.2474 758.4329 765.6672 817.8626 825.2586 828.8781 846.3281 847.3522 854.3522 925.7995 935.3370 961.9378 972.1760 982.0604 1032.7237 1054.0142 1059.2436 1110.8824 1114.3796 1153.1534 1176.6887 1207.8318 1237.9871 1277.5512 1301.9301 1302.6486 1321.7286 1350.5749 1373.1848 1411.7090 1428.7572 1439.3801 1451.2475 1473.3090 1495.7305 1507.3922 1508.3323 1529.3048 1537.2197 1560.7469 1607.8795 1634.7058 1657.3167 1660.3331 1667.0547 3007.6658 3111.6253 3135.0948 3141.0742 3143.2797 3143.6227 3164.1411 3164.3692 3173.7781 3174.4162 3539.8967 3541.3406 3675.5469 3675.5698</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">4.6308 2.9347 1.3423 3.2906 4.2570 4.2379 4.0693 3.1560 4.3591 5.6074 4.5621 3.5386 2.6026 2.8630 2.9217 1.0803 1.0838 3.1149 2.6635 4.0906 4.9897 1.2584 1.2595 5.3036 6.2676 4.0504 3.2492 6.5766 2.6502 2.5312 5.2669 1.4493 4.7791 1.5130 2.2451 2.1030 3.1525 4.0065 1.4128 2.3485 1.3557 1.4306 4.1263 1.5136 1.4995 1.9423 1.3350 1.3590 1.2171 1.2404 1.9836 1.5328 2.6129 1.6645 3.6531 1.9576 3.6241 3.4549 1.7561 3.6019 2.1990 1.1244 5.0670 3.7019 1.1498 5.4712 3.4371 5.3378 5.2869 6.0321 1.5529 1.2171 2.8760 1.0394 1.0970 1.1008 1.0924 1.0878 1.0886 1.0987 1.0987 1.0910 1.0912 1.0462 1.0466 1.1039 1.1040</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0089 0.0107 0.0093 0.0357 0.0827 0.0837 0.0940 0.1624 0.2465 0.3496 0.3079 0.3433 0.2649 0.3059 0.3591 0.1374 0.1387 0.4184 0.3702 0.6208 0.8314 0.2374 0.2395 1.1050 1.3064 0.9476 0.8131 1.8489 0.8487 0.8578 1.8192 0.5712 1.9177 0.6125 0.9475 0.8896 1.3558 2.0232 0.7282 1.2804 0.7549 0.8129 2.5929 0.9907 0.9913 1.4122 0.9768 1.0647 0.9929 1.0661 1.7912 1.4740 2.6094 1.6642 3.7601 2.1038 4.0263 4.0567 2.1121 4.3967 2.7287 1.4379 6.6789 4.9559 1.5412 7.5391 4.7854 7.6608 8.0530 9.4972 2.5131 1.9768 4.7092 5.5398 6.2579 6.3746 6.3503 6.3324 6.3382 6.4807 6.4818 6.4746 6.4786 7.7244 7.7333 8.7871 8.7872</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">3.0532 0.0112 0.3196 5.3343 0.1956 2.2173 7.8148 0.6442 0.2098 0.4749 0.2016 2.5232 5.1634 16.3850 6.6152 0.0641 7.2342 13.3864 22.3040 5.8506 5.4457 1.7841 546.5962 0.0176 0.9057 0.3366 2.2854 1.1292 0.0011 0.4050 4.1172 36.8746 4.2124 0.2615 0.7860 128.6486 8.0064 1.3627 35.3624 0.0748 0.0815 4.6609 6.9612 0.8112 4.8927 15.0449 0.6135 15.9747 10.0182 184.3102 0.0266 12.4346 67.2540 0.3679 0.4102 89.4411 9.7866 116.4515 0.7911 11.0817 15.3962 1.2873 4.9701 231.0200 26.4985 31.3331 55.7023 15.8658 127.7648 1450.4135 9.5103 396.1686 110.3955 16.5442 10.2584 0.8635 0.4739 0.5285 2.0494 9.7881 5.8731 5.6552 5.3210 562.8395 45.3577 22.8495 56.6164</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.00 -0.01 -0.15 -0.03 0.01 0.25 0.03 0.01 0.25 0.00 -0.01 -0.09 0.00 -0.01 -0.09 0.00 -0.01 -0.09 0.00 -0.01 -0.09 0.00 -0.01 -0.12 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.02 -0.25 0.00 0.00 -0.03 0.00 0.00 -0.03 -0.02 0.01 0.10 0.02 0.01 0.10 -0.01 0.01 0.08 0.01 0.01 0.08 0.00 -0.01 -0.13 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 -0.07 -0.27 0.00 -0.07 -0.27 0.00 0.05 -0.29 0.01 0.00 -0.04 -0.01 0.00 -0.04 0.00 0.01 0.15 0.00 0.01 0.15 -0.04 0.01 0.28 -0.03 0.01 0.34 0.04 0.01 0.28 0.03 0.01 0.34 0.00 0.00 0.00 0.00 0.02 -0.14 0.00 -0.02 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.05 0.00 0.00 -0.01 0.00 0.18 -0.01 0.00 -0.18 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.01 0.00 0.15 -0.01 0.00 -0.15 -0.01 0.00 0.00 -0.01 0.01 -0.17 -0.01 -0.01 0.17 -0.10 0.07 0.29 -0.10 -0.07 -0.29 0.41 0.00 0.00 -0.01 -0.01 0.27 -0.01 0.01 -0.27 -0.01 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</module>
