<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000075527</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.8863"
                        y3="-0.2763"
                        z3="-0.0086"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.5226"
                        y3="0.0841"
                        z3="0.0172"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.8227"
                        y3="-0.5595"
                        z3="-0.0544"/>
                  <atom elementType="C" id="a4" x3="1.1925" y3="0.8011" z3="0.0675"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5394"
                        y3="-0.9013"
                        z3="-0.0781"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1588"
                        y3="1.4221"
                        z3="0.1366"/>
                  <atom elementType="C" id="a7" x3="0.1896" y3="1.7798" z3="0.1617"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8256"
                        y3="-1.5379"
                        z3="-0.1489"/>
                  <atom elementType="C" id="a9" x3="2.5543" y3="1.1432" z3="0.0910"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.8757"
                        y3="0.6346"
                        z3="-0.5485"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.3133"
                        y3="-1.5677"
                        z3="0.4918"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.1739"
                        y3="-1.1801"
                        z3="-0.1236"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5376"
                        y3="0.1579"
                        z3="-0.0038"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8120"
                        y3="-1.9492"
                        z3="-0.1853"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.8989"
                        y3="2.2125"
                        z3="0.2247"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4514"
                        y3="2.8315"
                        z3="0.2584"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5650"
                        y3="-2.5901"
                        z3="-0.2432"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.8617"
                        y3="2.1828"
                        z3="0.1839"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.8015"
                        y3="0.1067"
                        z3="-0.8037"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5218"
                        y3="1.1119"
                        z3="-1.4693"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.1301"
                        y3="1.4092"
                        z3="0.1826"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.7947"
                        y3="-1.8305"
                        z3="1.4209"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.1362"
                        y3="-2.3507"
                        z3="-0.2529"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.3850"
                        y3="-1.5674"
                        z3="0.7203"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.9397"
                        y3="-1.9467"
                        z3="-0.1975"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.5874"
                        y3="0.4358"
                        z3="0.0159"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s3;s4;s1;s1;s8;s9s12;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/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-5746.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=000075527.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000075527</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 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="26">2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 2 2 3 3 3 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 10 11 5 6 4 5 8 7 9 14 7 15 16 12 17 13 18 19 20 21 22 23 24 13 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4108 1.4492 1.4493 1.3953 1.3917 1.4152 1.4045 1.4043 1.4045 1.4043 1.0881 1.3953 1.0864 1.0881 1.3952 1.0881 1.3952 1.0881 1.0959 1.0959 1.0951 1.096 1.095 1.0958 1.3917 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">2 2 10 1 1 5 4 4 5 3 3 7 2 2 3 2 2 7 4 4 6 3 3 12 4 4 13 1 1 1 19 19 20 1 1 1 22 22 23 8 8 13 9 9 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 11 11 5 6 6 5 8 8 7 9 9 3 14 14 7 15 15 6 16 16 12 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 12 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">120.4106 120.4057 119.1806 119.9664 119.9909 120.0427 119.2634 119.2761 121.4605 119.2841 119.2775 121.4385 120.6877 120.6875 118.6201 120.0425 121.8938 118.0595 120.6797 120.5098 118.8103 120.6819 120.5662 118.7519 120.6806 120.5408 118.7786 111.1461 111.489 110.7619 106.6762 107.4548 109.1416 111.527 110.7749 111.0943 109.1798 106.6225 107.4691 120.0438 119.944 120.0122 120.0401 119.951 120.0089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">10 10 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 6 6 1 1 5 5 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 2 2 15 15 3 3 17 17 4 4 18 18 8 8 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">5 6 5 6 19 20 21 19 20 21 22 23 24 22 23 24 3 14 3 14 7 15 7 15 7 9 7 9 2 14 2 14 12 17 12 17 6 16 6 16 13 18 13 18 4 16 4 16 13 25 13 25 12 26 12 26 9 26 9 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-149.9527 29.9964 29.4052 -150.6456 161.1814 42.3038 -79.4401 -18.1844 -137.062 101.1942 41.8798 -79.9481 160.6806 -138.7544 99.4177 -19.9536 179.9808 0.7794 0.0316 -179.1697 -179.9749 0.7898 -0.0257 -179.2611 -0.0189 -179.9893 179.9848 0.0143 -0.0091 179.2085 179.9872 -0.7953 -0.0005 179.9935 -179.9967 -0.0027 0.0249 179.8569 179.9946 -0.1734 -0.025 179.9939 -179.9948 0.0241 -0.0026 -179.8374 179.2617 -0.5731 -0.0031 179.9979 -179.9972 0.0038 0.0216 -179.9819 -179.9969 -0.0005 -0.0074 179.9961 179.9916 -0.0048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 27807 LenC2= 5125 LenP2D= 17821.</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= 156 RedAO= T EigKep= 3.76D-04 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 10 out of a maximum of 142</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="72">0.00118 0.00748 0.01087 0.01758 0.01966 0.01986 0.01999 0.02008 0.02076 0.02088 0.02091 0.02093 0.02095 0.02132 0.02155 0.02164 0.02168 0.02180 0.02244 0.07175 0.07269 0.07408 0.07529 0.14895 0.15829 0.15987 0.15999 0.16000 0.16000 0.16000 0.16002 0.16008 0.16092 0.16143 0.16244 0.16452 0.21985 0.22296 0.22512 0.23562 0.23831 0.24628 0.24916 0.29131 0.30479 0.33836 0.34134 0.34155 0.34236 0.34290 0.34716 0.35000 0.35033 0.35036 0.35193 0.35265 0.35267 0.35454 0.37595 0.38552 0.39708 0.41004 0.41944 0.42416 0.44282 0.44670 0.45629 0.45799 0.46310 0.46790 0.49041 0.53399</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.85412768D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00191722 0.00000324 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000392 0.00000291 0.00000291</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">2.64830 2.77360 2.77070 2.67544 2.73580 2.73902 2.69968 2.71724 2.70815 2.70631 2.06792 2.62962 2.06668 2.07326 2.63981 2.07325 2.64185 2.07354 2.08182 2.09664 2.09630 2.09715 2.09775 2.08157 2.70691 2.07139 2.07025 2.10610 2.08536 2.09152 2.12617 2.09765 2.05936 2.09177 2.06421 2.12720 2.05738 2.08677 2.13904 2.12131 2.10493 2.05694 2.11286 2.09174 2.07858 2.12369 2.07433 2.08517 2.11130 2.07470 2.09719 2.10932 2.07417 2.09969 1.90651 1.95628 1.95590 1.87973 1.87841 1.88389 1.94898 1.95127 1.91301 1.87950 1.88428 1.88437 2.10396 2.09398 2.08525 2.09081 2.10211 2.09026 -3.12559 0.01761 -0.00568 3.13751 3.13442 1.05256 -1.06878 0.01459 -2.06728 2.09457 1.05371 -1.05345 3.14093 -2.10939 2.06664 -0.02216 -3.13956 0.00048 0.00047 3.14051 3.13904 -0.00188 -0.00101 3.14125 -0.00049 3.14143 3.14088 -0.00038 0.00027 -3.13981 -3.14109 0.00202 0.00037 -3.14152 -3.14145 -0.00015 -0.00005 -3.14152 3.14120 -0.00027 0.00012 3.14130 -3.14112 0.00005 0.00081 -3.14090 -3.14145 0.00003 -0.00009 3.14152 -3.14139 0.00022 0.00017 3.14148 -3.14100 0.00031 -0.00018 -3.14150 3.14140 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">-0.00027 0.00005 0.00002 -0.00008 0.00006 -0.00001 -0.00007 -0.00002 -0.00002 -0.00004 0.00003 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00014 -0.00012 -0.00001 -0.00015 0.00014 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00001 -0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">-0.00010 -0.00001 -0.00016 0.00008 0.00004 0.00009 -0.00005 -0.00006 -0.00006 -0.00001 -0.00005 -0.00006 -0.00007 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00020 0.00017 -0.00013 0.00015 -0.00007 -0.00003 0.00000 0.00001 0.00025 0.00023 -0.00046 0.00001 0.00000 -0.00001 -0.00007 -0.00005 0.00012 0.00000 -0.00004 0.00004 0.00006 0.00000 -0.00007 -0.00007 0.00010 -0.00004 0.00009 -0.00020 0.00010 0.00007 -0.00008 0.00000 0.00007 -0.00005 -0.00001 0.00018 -0.00008 0.00037 -0.00032 -0.00015 -0.00005 -0.00013 0.00044 0.00004 -0.00004 -0.00019 -0.00015 -0.00002 -0.00005 0.00007 -0.00003 -0.00006 0.00009 0.00005 0.00013 0.00105 0.00112 -0.00222 -0.00190 -0.00204 -0.00325 -0.00293 -0.00308 -0.00396 -0.00412 -0.00425 -0.00294 -0.00310 -0.00323 0.00008 0.00073 0.00001 0.00066 -0.00025 0.00026 -0.00018 0.00033 -0.00015 -0.00009 -0.00012 -0.00006 0.00016 -0.00047 0.00013 -0.00050 0.00007 -0.00006 0.00010 -0.00003 -0.00002 -0.00008 -0.00009 -0.00015 0.00002 0.00007 0.00009 0.00014 0.00019 0.00025 -0.00032 -0.00025 -0.00004 -0.00004 0.00008 0.00008 0.00000 0.00004 -0.00005 -0.00001 0.00001 -0.00003 0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">-0.00040 0.00000 0.00005 -0.00019 0.00010 0.00001 -0.00008 0.00000 -0.00001 -0.00007 0.00016 0.00002 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00013 -0.00018 0.00007 -0.00017 0.00006 -0.00001 -0.00003 -0.00004 0.00055 -0.00011 -0.00039 -0.00045 0.00044 0.00001 0.00008 0.00000 -0.00008 -0.00006 0.00003 0.00003 0.00000 -0.00007 0.00008 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00005 0.00045 -0.00049 -0.00008 0.00020 -0.00001 0.00033 -0.00049 0.00026 -0.00007 -0.00012 0.00009 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00280 -0.00347 0.00035 -0.00033 0.00492 0.00478 0.00482 0.00176 0.00161 0.00166 -0.00092 -0.00071 -0.00069 0.00221 0.00242 0.00244 0.00003 0.00023 0.00069 0.00088 0.00011 -0.00054 -0.00053 -0.00118 -0.00026 -0.00016 -0.00016 -0.00006 -0.00030 -0.00049 -0.00040 -0.00059 0.00005 0.00017 0.00014 0.00027 0.00042 0.00071 0.00032 0.00061 0.00001 -0.00003 0.00011 0.00007 -0.00002 -0.00031 0.00062 0.00033 0.00002 0.00006 -0.00011 -0.00007 0.00006 -0.00003 0.00010 0.00001 -0.00007 0.00001 -0.00011 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">-0.00050 -0.00001 -0.00011 -0.00011 0.00014 0.00010 -0.00013 -0.00005 -0.00007 -0.00008 0.00011 -0.00003 -0.00004 0.00003 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00007 -0.00001 -0.00006 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00080 0.00013 -0.00085 -0.00044 0.00044 0.00000 0.00001 -0.00005 0.00005 -0.00006 -0.00001 0.00007 0.00006 -0.00007 0.00001 -0.00009 0.00014 -0.00005 0.00009 -0.00017 0.00008 0.00005 -0.00004 0.00000 0.00004 -0.00008 0.00004 0.00013 0.00037 -0.00012 -0.00040 0.00005 -0.00006 0.00020 -0.00005 0.00030 -0.00012 -0.00031 -0.00005 0.00001 -0.00006 0.00006 -0.00003 -0.00003 0.00006 -0.00276 -0.00336 0.00140 0.00080 0.00270 0.00288 0.00277 -0.00149 -0.00131 -0.00141 -0.00488 -0.00484 -0.00494 -0.00073 -0.00069 -0.00079 0.00011 0.00095 0.00070 0.00154 -0.00014 -0.00028 -0.00071 -0.00085 -0.00041 -0.00025 -0.00029 -0.00012 -0.00015 -0.00096 -0.00027 -0.00109 0.00011 0.00012 0.00024 0.00024 0.00040 0.00062 0.00023 0.00046 0.00004 0.00004 0.00021 0.00022 0.00016 -0.00006 0.00030 0.00008 -0.00002 0.00001 -0.00002 0.00001 0.00006 0.00001 0.00005 0.00000 -0.00007 -0.00002 -0.00010 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">2.64779 2.77360 2.77059 2.67533 2.73594 2.73912 2.69955 2.71718 2.70808 2.70623 2.06803 2.62959 2.06664 2.07329 2.63978 2.07326 2.64185 2.07355 2.08182 2.09657 2.09630 2.09709 2.09773 2.08156 2.70688 2.07137 2.07022 2.10690 2.08548 2.09067 2.12574 2.09809 2.05936 2.09177 2.06416 2.12725 2.05731 2.08676 2.13911 2.12136 2.10486 2.05696 2.11278 2.09188 2.07853 2.12378 2.07416 2.08524 2.11134 2.07466 2.09719 2.10936 2.07409 2.09973 1.90664 1.95665 1.95579 1.87933 1.87846 1.88383 1.94918 1.95122 1.91332 1.87938 1.88397 1.88432 2.10397 2.09392 2.08530 2.09078 2.10208 2.09032 -3.12835 0.01425 -0.00427 3.13832 3.13712 1.05543 -1.06601 0.01310 -2.06859 2.09316 1.04883 -1.05829 3.13599 -2.11012 2.06595 -0.02295 -3.13944 0.00143 0.00117 -3.14114 3.13890 -0.00216 -0.00173 3.14040 -0.00090 3.14119 3.14059 -0.00050 0.00013 -3.14077 -3.14136 0.00093 0.00048 -3.14140 -3.14121 0.00009 0.00035 -3.14090 3.14143 0.00018 0.00016 3.14134 -3.14091 0.00027 0.00098 -3.14096 -3.14114 0.00011 -0.00011 3.14153 -3.14141 0.00023 0.00023 3.14149 -3.14095 0.00031 -0.00025 -3.14152 3.14129 0.00003</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">0.000266 0.000039 0.007923 0.001917</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">-4.564595e-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 2 2 3 3 3 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 10 11 5 6 4 5 8 7 9 14 7 15 16 12 17 13 18 19 20 21 22 23 24 13 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4014 1.4677 1.4662 1.4158 1.4477 1.4494 1.4286 1.4379 1.4331 1.4321 1.0943 1.3915 1.0936 1.0971 1.3969 1.0971 1.398 1.0973 1.1017 1.1095 1.1093 1.1098 1.1101 1.1015 1.4324 1.0961 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">2 2 10 1 1 5 4 4 5 3 3 7 2 2 3 2 2 7 4 4 6 3 3 12 4 4 13 1 1 1 19 19 20 1 1 1 22 22 23 8 8 13 9 9 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 11 11 5 6 6 5 8 8 7 9 9 3 14 14 7 15 15 6 16 16 12 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 25 12 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">120.6707 119.4821 119.8355 121.8208 120.1863 117.9928 119.8495 118.2706 121.8799 117.8789 119.5629 122.5581 121.5419 120.6038 117.8542 121.0581 119.848 119.0939 121.6786 118.8502 119.4712 120.9684 118.8715 120.1601 120.8553 118.8413 120.3035 109.2347 112.0866 112.065 107.7007 107.6251 107.939 111.6684 111.7994 109.6077 107.6874 107.9611 107.9664 120.548 119.9763 119.4757 119.7948 120.4421 119.7631</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 10 11 11 2 2 2 11 11 11 2 2 2 10 10 10 1 1 6 6 1 1 5 5 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 2 2 15 15 3 3 17 17 4 4 18 18 8 8 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">5 6 5 6 19 20 21 19 20 21 22 23 24 22 23 24 3 14 3 14 7 15 7 15 7 9 7 9 2 14 2 14 12 17 12 17 6 16 6 16 13 18 13 18 4 16 4 16 13 25 13 25 12 26 12 26 9 26 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-179.0829 1.0088 -0.3254 179.7663 179.589 60.307 -61.2368 0.8358 -118.4461 120.01 60.3729 -60.3584 179.9622 -120.8591 118.4097 -1.2698 -179.8834 0.0276 0.0268 -180.0622 179.8537 -0.1079 -0.0581 179.9803 -0.0283 179.9909 179.959 -0.0219 0.0157 -179.8977 -179.9711 0.1155 0.0211 -179.9956 -179.9919 -0.0086 -0.0026 -179.9959 179.9777 -0.0157 0.0069 179.983 -179.973 0.0031 0.0465 -179.9602 -179.9916 0.0017 -0.0051 179.9956 -179.9882 0.0125 0.0095 179.9936 -179.9663 0.0178 -0.0105 -179.9948 179.9888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.8863"
                                 y3="-0.2763"
                                 z3="-0.0086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.5226"
                                 y3="0.0841"
                                 z3="0.0172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.8227"
                                 y3="-0.5595"
                                 z3="-0.0544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="1.1925" y3="0.8011" z3="0.0675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5394"
                                 y3="-0.9013"
                                 z3="-0.0781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.1588"
                                 y3="1.4221"
                                 z3="0.1366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.1896" y3="1.7798" z3="0.1617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.8256"
                                 y3="-1.5379"
                                 z3="-0.1489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.5543" y3="1.1432" z3="0.0910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.8757"
                                 y3="0.6346"
                                 z3="-0.5485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.3133"
                                 y3="-1.5677"
                                 z3="0.4918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.1739"
                                 y3="-1.1801"
                                 z3="-0.1236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.5376"
                                 y3="0.1579"
                                 z3="-0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.8120"
                                 y3="-1.9492"
                                 z3="-0.1853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.8989"
                                 y3="2.2125"
                                 z3="0.2247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.4514"
                                 y3="2.8315"
                                 z3="0.2584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.5650"
                                 y3="-2.5901"
                                 z3="-0.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.8617"
                                 y3="2.1828"
                                 z3="0.1839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.8015"
                                 y3="0.1067"
                                 z3="-0.8037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.5218"
                                 y3="1.1119"
                                 z3="-1.4693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.1301"
                                 y3="1.4092"
                                 z3="0.1826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.7947"
                                 y3="-1.8305"
                                 z3="1.4209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.1362"
                                 y3="-2.3507"
                                 z3="-0.2529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.3850"
                                 y3="-1.5674"
                                 z3="0.7203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.9397"
                                 y3="-1.9467"
                                 z3="-0.1975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.5874"
                                 y3="0.4358"
                                 z3="0.0159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s3;s4;s1;s1;s8;s9s12;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.410756 0.000000 3.720078 2.433060 0.000000 4.219383 2.808627 1.415219 0.000000 2.429690 1.395270 1.404530 2.432867 0.000000 2.426912 1.391708 2.808836 2.432905 2.414113 0.000000 3.703743 2.414106 2.433072 1.404470 2.788771 1.395264 0.000000 4.879889 3.724099 1.404281 2.432810 2.450204 4.213046 3.712156 0.000000 5.623613 4.212868 2.432852 1.404309 3.712082 3.723839 2.449911 2.788701 0.000000 1.449187 2.481964 4.872881 5.108212 3.702859 2.910509 4.282818 6.114267 6.481708 0.000000 1.449291 2.481994 4.292004 5.108178 2.909192 3.702289 4.856442 5.178772 6.475982 2.499729 0.000000 6.128303 4.865710 2.432709 2.808490 3.724030 5.060774 4.212891 1.395197 2.414059 7.291813 6.527842 0.000000 6.438559 5.060782 2.808541 2.432752 4.212998 4.865602 3.723849 2.414070 1.395235 7.448554 7.082242 1.391716 0.000000 2.670681 2.163393 2.149569 3.412635 1.088070 3.404343 3.876732 2.669724 4.579438 4.024201 2.619257 4.059892 4.836510 0.000000 2.687659 2.171346 3.894738 3.401987 3.411111 1.086389 2.133783 5.298771 4.581732 2.644871 4.044970 6.112638 5.816281 4.320787 0.000000 4.568364 3.391616 3.425579 2.169838 3.876688 2.143359 1.088101 4.598475 2.701956 4.919477 5.794860 4.863215 4.091640 4.964689 2.430680 0.000000 5.022229 4.092973 2.170251 3.425716 2.703295 4.864266 4.599097 1.088085 3.876588 6.331912 5.038188 2.142653 3.391160 2.462567 5.939907 5.557468 0.000000 6.254897 4.863581 3.425568 2.169994 4.598674 4.092105 2.702410 3.876579 1.088069 6.951683 7.231298 3.391330 2.142963 5.541282 4.760867 2.497180 4.964315 0.000000 2.108759 3.380173 5.712871 6.096656 4.439376 3.985437 5.351854 6.859441 7.482153 1.095861 2.587793 8.107120 8.377532 4.530481 3.730561 6.012117 6.936801 8.000636 0.000000 2.112961 2.694969 4.865203 4.968196 3.857865 2.873832 4.108618 6.112249 6.273317 1.095871 3.327107 7.203927 7.272753 4.285091 2.591286 4.661361 6.409654 6.680492 1.758147 0.000000 2.103451 2.929557 5.334995 5.358461 4.277792 2.971684 4.335619 6.653244 6.690318 1.095094 3.102370 7.755427 7.771365 4.735397 2.371775 4.797794 6.972078 7.034467 1.766373 1.785270 0.000000 2.113622 2.693382 4.108228 4.965357 2.863004 3.860700 4.850350 4.888462 6.262853 3.335238 1.096009 6.199410 6.788338 2.554421 4.310360 5.798518 4.727918 7.044970 3.567749 4.188036 3.716495 0.000000 2.103632 2.933413 4.349792 5.364154 2.979041 4.277364 5.319198 5.029008 6.686359 3.089702 1.095003 6.419064 7.134054 2.359593 4.752032 6.323567 4.707302 7.531150 3.019175 3.690246 3.913355 1.785731 0.000000 2.108159 3.378629 5.360612 6.094624 3.983688 4.436911 5.695853 6.271199 7.476447 2.591919 1.095789 7.615716 8.140551 3.705700 4.551259 6.553964 6.113653 8.177187 2.301882 3.566246 3.035497 1.757588 1.766403 0.000000 7.029950 5.831549 3.414746 3.894578 4.601028 6.120060 5.298969 2.153810 3.398536 8.238130 7.295532 1.086088 2.151405 4.751716 7.180978 5.933572 2.460742 4.284894 8.999584 8.163730 8.748041 6.927111 7.087640 8.383726 0.000000 7.507588 6.120114 3.894680 3.414887 5.299127 5.831481 4.600895 3.398557 2.153962 8.484228 8.164653 2.151412 1.086138 5.906118 6.728473 4.785883 4.284636 2.461356 9.430350 8.271763 8.773261 7.848920 8.215280 9.220247 2.478177 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1005403 0.4836719 0.4015946</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  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="156">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</array>
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                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">1.15900 0.83130 0.80028 0.69680 0.93926 0.98556 1.19449 0.07343 0.11434 0.38941 1.17436 0.81403 0.76583 0.28493 0.84392 0.95032 0.80153 -0.10289 -0.20564 0.19009 1.17428 0.81373 0.75925 0.39253 0.94241 0.92920 0.77515 -0.11695 -0.28187 0.19202 1.17425 0.81380 0.75804 0.38194 0.93803 0.92554 0.79535 -0.08426 -0.30103 0.19798 1.17423 0.81394 0.74199 0.55911 0.92016 0.93240 0.81324 0.12747 0.22562 0.27758 1.17429 0.81402 0.74792 0.53616 0.94113 0.92499 0.78793 0.10679 0.10856 0.26085 1.17435 0.81395 0.75124 0.55780 0.92987 0.93934 0.75858 0.12174 0.16019 0.24963 1.17433 0.81400 0.75131 0.53311 0.92798 0.93539 0.77373 0.08557 0.19130 0.25592 1.17435 0.81399 0.75321 0.53454 0.92699 0.94182 0.76070 0.06265 0.20963 0.25159 1.17422 0.81439 0.73452 0.69485 0.87608 0.89919 0.93083 0.16935 0.16622 0.20529 1.17422 0.81439 0.73476 0.69474 0.94244 0.82825 0.93474 0.22320 0.11077 0.20987 1.17437 0.81411 0.75472 0.51182 0.93670 0.93220 0.75870 0.07291 0.05243 0.24582 1.17435 0.81414 0.75256 0.51005 0.94250 0.92011 0.77217 0.14934 -0.02680 0.25064 0.51999 0.23553 0.52040 0.23833 0.52045 0.24250 0.52106 0.24113 0.52105 0.23927 0.51577 0.25664 0.51560 0.24286 0.51912 0.25888 0.51500 0.24149 0.51903 0.25893 0.51617 0.25730 0.52140 0.24931 0.52114 0.24956</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4828 -0.1604 -0.0106</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4880</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.9613 -68.8787 -82.3605</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1702 0.3411 0.1507</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4388 2.5215 -10.9603 1.1702 0.3411 0.1507</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.5955 5.8120 0.1856 9.7246 -2.3147 -2.2452 -0.9840 0.5269 1.3165 4.4427</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2585.1880 -677.6859 -133.9414 3.9724 6.0610 -9.1504 14.5491 -0.3743 -2.5339 -561.3579 -538.0527 -154.9275 -2.2123 -5.1249 -0.1800</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.924909"
                                 y3="-0.279557"
                                 z3="-0.007359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.564975"
                                 y3="0.05873"
                                 z3="-0.018206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.834458"
                                 y3="-0.574672"
                                 z3="0.036837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.224201"
                                 y3="0.819315"
                                 z3="-0.038926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.550149"
                                 y3="-0.926395"
                                 z3="0.045826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.160722"
                                 y3="1.446773"
                                 z3="-0.094461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.184331"
                                 y3="1.80332"
                                 z3="-0.103386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.871036"
                                 y3="-1.569131"
                                 z3="0.100955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.613951"
                                 y3="1.164977"
                                 z3="-0.047332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.956047"
                                 y3="0.761261"
                                 z3="-0.094984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.316956"
                                 y3="-1.690503"
                                 z3="0.065056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.219296"
                                 y3="-1.20374"
                                 z3="0.091083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.599337"
                                 y3="0.175344"
                                 z3="0.016442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.807539"
                                 y3="-1.98831"
                                 z3="0.105583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.919538"
                                 y3="2.232674"
                                 z3="-0.145482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.461387"
                                 y3="2.863306"
                                 z3="-0.161226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.587127"
                                 y3="-2.627311"
                                 z3="0.158484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.895669"
                                 y3="2.223881"
                                 z3="-0.105283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.951061"
                                 y3="0.288727"
                                 z3="-0.077905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.877494"
                                 y3="1.348395"
                                 z3="-1.033108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.906151"
                                 y3="1.470063"
                                 z3="0.756892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.939854"
                                 y3="-2.173609"
                                 z3="0.990249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.931393"
                                 y3="-2.270386"
                                 z3="-0.799446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.415649"
                                 y3="-1.769379"
                                 z3="0.064248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.996223"
                                 y3="-1.97538"
                                 z3="0.140691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.660524"
                                 y3="0.447406"
                                 z3="0.009459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s3;s4;s1;s1;s8;s9s12;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.401419 0.000000 3.771191 2.482238 0.000000 4.292276 2.891094 1.449427 0.000000 2.461851 1.415783 1.428610 2.490583 0.000000 2.469850 1.447722 2.843276 2.466708 2.454466 0.000000 3.743657 2.472028 2.469245 1.433092 2.830736 1.391536 0.000000 4.967477 3.803985 1.437900 2.478434 2.505652 4.280820 3.776262 0.000000 5.724269 4.322969 2.489992 1.432117 3.793949 3.785471 2.512704 2.837122 0.000000 1.467728 2.493325 4.975040 5.180877 3.803702 2.878153 4.269506 6.278855 6.582563 0.000000 1.466190 2.477133 4.298850 5.189616 2.870445 3.810157 4.949160 5.189537 6.583469 2.538740 0.000000 6.214101 4.949245 2.467007 2.844303 3.779905 5.122910 4.276826 1.396929 2.448760 7.441867 6.554404 0.000000 6.540129 5.165745 2.864873 2.461510 4.293358 4.928183 3.785093 2.457103 1.398008 7.578887 7.163718 1.432437 0.000000 2.723206 2.186185 2.167776 3.468661 1.094297 3.458982 3.924785 2.711180 4.655449 4.184910 2.527352 4.102579 4.910183 0.000000 2.709456 2.206342 3.936867 3.448483 3.448411 1.093638 2.147645 5.374282 4.658555 2.512961 4.169943 6.186479 5.892097 4.372217 0.000000 4.622582 3.462982 3.463828 2.185118 3.927838 2.154591 1.097122 4.658578 2.744235 4.892515 5.921508 4.920425 4.135630 5.021906 2.463077 0.000000 5.089000 4.145091 2.189666 3.471299 2.733817 4.920652 4.654772 1.097114 3.934232 6.501803 4.993633 2.166811 3.453120 2.479021 6.000712 5.613945 0.000000 6.336870 4.959114 3.478604 2.184265 4.671267 4.130173 2.743762 3.934379 1.097269 7.006096 7.344939 3.448460 2.169439 5.612555 4.815383 2.517484 5.031492 0.000000 2.105521 3.394413 5.850714 6.198138 4.567259 3.963334 5.354147 7.072810 7.615653 1.101651 2.570620 8.307271 8.551670 4.731527 3.601892 5.994163 7.162895 8.081878 0.000000 2.147046 2.835666 5.200525 5.224521 4.172527 2.876036 4.191630 6.545506 6.568429 1.109492 3.279492 7.625065 7.640720 4.674916 2.324525 4.677715 6.862085 6.892248 1.785457 0.000000 2.146645 2.841433 5.212752 5.232333 4.184659 2.874495 4.193230 6.560705 6.576594 1.109316 3.288612 7.639667 7.652248 4.688917 2.311382 4.675409 6.879147 6.897561 1.784455 1.794358 0.000000 2.140766 2.809023 4.208446 5.230311 2.856250 4.177209 5.174218 4.929594 6.562582 3.289961 1.109766 6.299545 7.016188 2.315974 4.663288 6.185859 4.625065 7.388602 3.353954 4.168651 3.776842 0.000000 2.142625 2.811087 4.213840 5.233890 2.862013 4.177266 5.175646 4.936174 6.566448 3.276746 1.110084 6.305692 7.021232 2.325812 4.661444 6.186524 4.632715 7.391546 3.338973 3.747703 4.166929 1.792329 0.000000 2.108792 3.387495 5.384394 6.206440 3.956394 4.578578 5.826843 6.289981 7.618280 2.576962 1.101521 7.655916 8.247681 3.614983 4.721333 6.730386 6.064507 8.332482 2.131355 3.348778 3.351616 1.788533 1.788852 0.000000 7.127398 5.923663 3.459701 3.940392 4.666784 6.193586 5.372958 2.164032 3.436259 8.413284 7.319117 1.096132 2.190564 4.803908 7.265387 5.999926 2.495811 4.348047 9.231894 8.626743 8.642818 6.990723 6.997339 8.414741 0.000000 7.620206 6.237682 3.960325 3.456728 5.388856 5.907321 4.678412 3.443259 2.169468 8.622917 8.259173 2.193191 1.095529 5.986791 6.819707 4.847521 4.349926 2.506739 9.613292 8.648495 8.659815 8.099222 8.104192 9.343129 2.515633 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0463638 0.4737259 0.3865846</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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 27807 LenC2= 5111 LenP2D= 17739.</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= 156 RedAO= T EigKep= 3.68D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26.</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">-518.887948628298</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.969465585593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081516957295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.083937386786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114471801193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.087732318906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003794932120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101477816995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013745498089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101698536855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220719860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101723549724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025012869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101737302197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013752473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101680460898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056841299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101680460664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101680723912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101680790518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101680803104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101680803798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101680803854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.101680803864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-519.101680804</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.171660265488e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.675380674883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.043139393416e+02</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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   939524096 MDV=   864442234</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442234 LenY=   864417457</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.76825453e-01 -6.30907066e-02 -4.16234323e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005725540 0.002651315 0.003034040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030318921 -0.032612383 -0.004394773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009580686 -0.010198564 0.001660011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008681722 0.012791244 0.000870555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004938800 -0.008323682 0.002243045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019175161 0.036863309 -0.000144053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021698813 0.009764916 -0.000224327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019698584 -0.014387143 -0.001639981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020961327 0.002514473 0.000125388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002406670 0.003203062 0.002259315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000858991 -0.002775022 -0.003015826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008510587 -0.024210328 -0.002535257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008094015 0.025349117 0.002244867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002052237 -0.004018807 -0.000534311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006024086 0.001732736 0.000281830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003436327 0.004748414 0.000823220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003917173 -0.004918235 -0.000336330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782610 0.006331498 0.000576818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003223231 -0.004550558 -0.000168032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003043654 0.004434056 -0.004585081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005852614 0.010761672 0.003499245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005484062 -0.002082862 0.004158611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000606695 -0.012446623 -0.003887969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005480412 0.002332288 -0.000041564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004463164 -0.004998081 -0.000467460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006275579 0.002044187 0.000198016</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036863309</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010194686</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">-519.115769206623</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115844474220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075267597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115787506067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056968153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115787129833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000376234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115787728189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000598356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115787783299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115787795592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115787796409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115787796472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115787796466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-519.115787796</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.163489912679e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.654753367667e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.944634268636e+02</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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   939524096 MDV=   864442234</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864442234 LenY=   864417457</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=  12246 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="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-14.019624 -9.939786 -9.930485 -9.928626 -9.903714 -9.898465 -9.897466 -9.896754 -9.893666 -9.892901 -9.890536 -9.890483 -9.885750 -0.864235 -0.777086 -0.729149 -0.689058 -0.667612 -0.661396 -0.638451 -0.595672 -0.549824 -0.526434 -0.523262 -0.467623 -0.450698 -0.446861 -0.415505 -0.413032 -0.395168 -0.389147 -0.368877 -0.364107 -0.359755 -0.354867 -0.350676 -0.340239 -0.334861 -0.315500 -0.291624 -0.287788 -0.276816 -0.246431 -0.226829 -0.191139 -0.154441 -0.054372 -0.020477 0.004386 0.067229 0.071017 0.081137 0.095247 0.106230 0.119243 0.125080 0.136931 0.140745 0.141462 0.144790 0.145735 0.149372 0.168231 0.181930 0.184353 0.201054 0.212379 0.216256 0.230438 0.236651 0.245291 0.251797 0.266931 0.274691 0.280039 0.309550 0.312666 0.320750 0.324652 0.332230 0.336705 0.343386 0.351851 0.361709 0.369094 0.374044 0.377575 0.381440 0.387821 0.395221 0.407245 0.416583 0.417601 0.429237 0.439120 0.443996 0.450427 0.451105 0.461158 0.477530 0.509812 0.510847 0.514473 0.559199 0.577480 0.587613 0.612247 0.634792 0.643268 0.673451 0.676186 0.724396 0.731760 0.766957 0.772869 0.792980 0.837297 0.843488 0.911536 0.915127 0.932649 0.977187 0.995829 1.000769 1.021005 1.032148 1.056053 1.057995 1.090902 1.098903 1.109568 1.123793 1.134720 1.164408 1.187082 1.236316 1.261841 1.304865 1.332770 1.378473 1.438206 1.483781 1.561726 22.276928 22.490864 22.526604 22.570442 22.582937 22.589901 22.602010 22.692727 22.709006 22.773354 22.776830 22.807395 31.557057</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">22.047507 15.957111 15.957961 15.957901 15.953788 15.953500 15.954226 15.954591 15.956019 15.954606 15.954629 15.956148 15.953436 1.824158 1.494389 1.531159 1.571353 1.522484 1.561832 1.628641 1.570699 1.512588 1.384405 1.488949 1.276209 1.197159 1.356042 1.304578 0.999282 1.352488 1.253260 1.279758 0.994281 1.289030 1.335270 1.370799 1.220242 0.925183 1.373123 1.523322 1.060326 1.418864 1.119889 1.211141 1.233307 1.478861 1.394300 1.501636 1.384660 1.663780 1.440712 1.107038 1.186422 1.124187 1.166580 1.165938 1.360432 0.682438 1.144385 1.652762 1.172952 1.172432 1.154294 1.300533 1.412461 1.230529 1.290615 1.578156 1.407091 1.148066 1.178307 1.190810 1.537308 1.624166 1.300451 2.013267 1.325633 1.528260 1.404732 1.069532 1.789781 1.394803 2.239229 1.888791 1.492985 2.288254 1.324485 1.420263 1.696924 2.052225 2.008419 1.645984 1.503372 2.195713 1.530922 2.211357 1.852523 1.914228 2.269527 1.966089 2.437862 1.559309 1.937844 1.527928 2.604004 2.113209 2.412007 2.595832 2.698684 2.668771 2.244491 2.826607 2.571502 2.386935 2.078105 2.029195 2.367532 3.061907 2.953799 2.902101 2.985602 2.925480 2.874546 2.911913 2.950433 2.675579 2.514141 2.937875 2.812810 2.550681 2.870654 2.750209 2.685713 2.566712 2.825630 2.699071 2.928751 2.743985 2.775429 2.826997 2.970448 2.935643 4.000434 57.412066 57.407471 57.391204 57.394422 57.403986 57.408894 57.399252 57.402171 57.404993 57.397744 57.391826 57.377399 80.069936</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.163489912679D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1324.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T09:29:48.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.183876 0.483523 0.420248 0.400368 -0.585753 -0.402639 -0.456692 -0.442650 -0.429475 -0.664937 -0.667390 -0.253790 -0.259055 0.244476 0.241268 0.237055 0.237811 0.239689 0.227595 0.241543 0.222002 0.243514 0.222045 0.226526 0.229292 0.229301</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-9.89847 -9.89747 -9.89675 -9.89367 -9.89290 -9.89054 -9.89048 -9.88575 -0.86424 -0.77709 -0.72915 -0.68906 -0.66761 -0.66140 -0.63845 -0.59567 -0.54982 -0.52643 -0.52326 -0.46762 -0.45070 -0.44686 -0.41551 -0.41303 -0.39517 -0.38915 -0.36888 -0.36411 -0.35976 -0.35487 -0.35068 -0.34024 -0.33486 -0.31550 -0.29162 -0.28779 -0.27682 -0.24643 -0.22683 -0.19114 -0.15444</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.05437 -0.02048 0.00439 0.06723 0.07102 0.08114 0.09525 0.10623 0.11924 0.12508 0.13693 0.14075 0.14146 0.14479 0.14573 0.14937 0.16823 0.18193 0.18435 0.20105 0.21238 0.21626 0.23044 0.23665 0.24529 0.25180 0.26693 0.27469 0.28004 0.30955 0.31267 0.32075 0.32465 0.33223 0.33670 0.34339 0.35185 0.36171 0.36909 0.37404 0.37758 0.38144 0.38782 0.39522 0.40724 0.41658 0.41760 0.42924 0.43912 0.44400 0.45043 0.45111 0.46116 0.47753 0.50981 0.51085 0.51447 0.55920 0.57748 0.58761 0.61225 0.63479 0.64327 0.67345 0.67619 0.72440 0.73176 0.76696 0.77287 0.79298 0.83730 0.84349 0.91154 0.91513 0.93265 0.97719 0.99583 1.00077 1.02100 1.03215 1.05605 1.05800 1.09090 1.09890 1.10957 1.12379 1.13472 1.16441 1.18708 1.23632 1.26184 1.30487 1.33277 1.37847 1.43821 1.48378 1.56173 22.27693 22.49086 22.52660 22.57044 22.58294 22.58990 22.60201 22.69273 22.70901 22.77335 22.77683 22.80740 31.55706</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-14.01962 -9.93979 -9.93049 -9.92863 -9.90371 -9.89847 -9.89747 -9.89675 -9.89367 -9.89290 -9.89054 -9.89048 -9.88575 -0.86424 -0.77709 -0.72915 -0.68906 -0.66761 -0.66140 -0.63845 -0.59567 -0.54982 -0.52643 -0.52326 -0.46762 -0.45070 -0.44686 -0.41551 -0.41303 -0.39517 -0.38915 -0.36888 -0.36411 -0.35976 -0.35487 -0.35068 -0.34024 -0.33486 -0.31550 -0.29162 -0.28779 -0.27682 -0.24643 -0.22683 -0.19114 -0.15444 -0.05437 -0.02048 0.00439 0.06723 0.07102 0.08114 0.09525 0.10623 0.11924 0.12508 0.13693 0.14075 0.14146 0.14479 0.14573 0.14937 0.16823 0.18193 0.18435 0.20105 0.21238 0.21626 0.23044 0.23665 0.24529 0.25180 0.26693 0.27469 0.28004 0.30955 0.31267 0.32075 0.32465 0.33223 0.33670 0.34339 0.35185 0.36171 0.36909 0.37404 0.37758 0.38144 0.38782 0.39522 0.40724 0.41658 0.41760 0.42924 0.43912 0.44400 0.45043 0.45111 0.46116 0.47753 0.50981 0.51085 0.51447 0.55920 0.57748 0.58761 0.61225 0.63479 0.64327 0.67345 0.67619 0.72440 0.73176 0.76696 0.77287 0.79298 0.83730 0.84349 0.91154 0.91513 0.93265 0.97719 0.99583 1.00077 1.02100 1.03215 1.05605 1.05800 1.09090 1.09890 1.10957 1.12379 1.13472 1.16441 1.18708 1.23632 1.26184 1.30487 1.33277 1.37847 1.43821 1.48378 1.56173 22.27693 22.49086 22.52660 22.57044 22.58294 22.58990 22.60201 22.69273 22.70901 22.77335 22.77683 22.80740 31.55706</array>
                        <matrix cols="156"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="156">0.59309 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11206 0.01938 0.01940 0.00465 -0.00190 0.00138 -0.00642 0.04290 0.01413 0.01849 0.03653 0.01635 0.00511 0.00590 0.00449 -0.00018 -0.00906 0.00225 -0.00489 0.00005 -0.00192 0.00340 -0.00241 0.00253 -0.00004 -0.00447 0.00737 -0.00001 0.00165 0.00018 0.00030 0.00024 -0.00056 -0.00014 -0.00028 -0.00013 0.00244 -0.07092 0.00460 0.00201 -0.01513 -0.00116 0.00478 0.03221 0.00234 -0.00143 -0.00101 -0.01168 0.00054 -0.00187 0.01105 -0.00049 -0.00128 -0.01540 0.00016 -0.02299 0.00683 -0.01851 -0.01020 0.03387 -0.00309 -0.00004 0.03044 0.00100 -0.02559 -0.00001 -0.00054 0.01552 -0.01251 0.03291 -0.01994 -0.00035 -0.00437 -0.00322 -0.00019 -0.00700 -0.00262 -0.00149 -0.00335 -0.00025 -0.00257 0.00013 -0.00457 0.00200 0.00220 0.01485 0.01522 0.00195 -0.00016 -0.00891 -0.00017 -0.01176 -0.01356 -0.01354 0.00850 -0.00575 0.00843 -0.00002 0.00682 -0.00748 0.01002 -0.00016 -0.01219 -0.00790 -0.00646 0.00079 -0.00810 0.00199 -0.00269 0.00034 -0.00647 -0.00710 0.00630 -0.00056 0.00215 -0.00671 -0.00063 0.00478 -0.01523 -0.00590 -0.00575 0.01850 0.02502 -0.01754 -0.00569 -0.01911 -0.03084 -0.04143 -0.02644 0.13224 -0.00632 0.00578 -0.00299 0.00010 -0.00312 -0.00720 -0.00640 -0.00272 -0.00212 -0.00016 0.00044 -0.00075 -1.76160 0.44305 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 -0.14355 0.02497 0.02504 0.00601 -0.00248 0.00178 -0.00834 0.05562 0.01830 0.02403 0.04749 0.02125 0.00668 0.00771 0.00584 -0.00023 -0.01170 0.00291 -0.00639 0.00007 -0.00244 0.00447 -0.00325 0.00335 -0.00005 -0.00582 0.00965 -0.00001 0.00223 0.00024 0.00039 0.00032 -0.00073 -0.00019 -0.00036 -0.00017 0.00317 -0.09253 0.00464 0.00262 -0.01913 -0.00120 0.00637 0.04174 0.00306 -0.00160 -0.00131 -0.01517 0.00034 -0.00277 0.01417 -0.00066 -0.00150 -0.02110 0.00020 -0.03117 0.00916 -0.02453 -0.01342 0.04540 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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.15906 0.83125 0.80546 0.70249 0.93771 0.92892 1.23265 0.07882 0.04336 0.44109 1.17441 0.81408 0.76452 0.32016 0.83962 0.93561 0.79212 -0.08951 -0.17001 0.19744 1.17437 0.81378 0.75491 0.45799 0.92443 0.91342 0.76268 -0.11637 -0.30019 0.20027 1.17433 0.81387 0.75326 0.43997 0.92035 0.90771 0.78837 -0.08114 -0.31649 0.20835 1.17426 0.81400 0.73853 0.57619 0.90400 0.92000 0.82433 0.12236 0.20857 0.30247 1.17433 0.81407 0.74676 0.54554 0.93706 0.89969 0.79253 0.08178 0.09681 0.28045 1.17438 0.81397 0.75068 0.56682 0.92422 0.93223 0.75546 0.13030 0.15079 0.25211 1.17437 0.81403 0.75098 0.54541 0.91989 0.92547 0.77018 0.08815 0.18245 0.26138 1.17439 0.81402 0.75284 0.54542 0.91523 0.93723 0.75788 0.06515 0.19850 0.25684 1.17426 0.81439 0.73322 0.70380 0.85667 0.87843 0.94962 0.16192 0.15595 0.21651 1.17426 0.81439 0.73339 0.70392 0.93900 0.79573 0.95040 0.22131 0.09717 0.21722 1.17442 0.81415 0.75389 0.52889 0.93013 0.91811 0.75438 0.06909 0.05197 0.25165 1.17439 0.81418 0.75151 0.52799 0.93512 0.90564 0.76914 0.14271 -0.02149 0.25778 0.51764 0.23886 0.51843 0.24489 0.51636 0.25411 0.51696 0.25196 0.51672 0.24883 0.51342 0.27057 0.51125 0.25646 0.51138 0.25629 0.51077 0.25524 0.51067 0.25604 0.51367 0.27101 0.51686 0.26178 0.51658 0.26045</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.160813 0.421564 0.414694 0.391443 -0.584715 -0.369012 -0.450963 -0.432301 -0.417498 -0.644763 -0.646791 -0.246682 -0.256975 0.243499 0.236682 0.229532 0.231086 0.234448 0.216009 0.232290 0.232326 0.233996 0.233290 0.215321 0.221363 0.222968</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.24126218e+00 -8.94981867e-02 -1.39460233e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1550 -0.2275 -0.0354</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1634</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.7132 -68.1266 -83.9798</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2808 0.2107 -0.9026</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2267 2.8133 -13.0400 1.2808 0.2107 -0.9026</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.2122 4.6804 0.8822 6.3167 -1.6985 -0.0573 0.3896 0.8681 0.2501 -0.3360</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2610.6032 -720.2712 -109.3958 4.6237 -8.2323 -0.7150 13.9303 -14.0965 21.2620 -571.6233 -562.4598 -159.5664 0.6515 -4.0390 -0.4918</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">-519.1157878</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.432E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.561E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.6032746,2.0916151,-9.6948898,0.9522469,0.1566464,-0.6710442</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H13N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2412622 -0.0894982 -0.013946</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.92490898"
                        y3="-0.27955706"
                        z3="-0.00735875">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000312453 0.000060900 -0.000142350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000211171 -0.000107363 0.000114763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000063866 -0.000000860 -0.000022794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000038131 0.000031759 -0.000002045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000012870 0.000053817 0.000046623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000043486 0.000070652 -0.000023681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000032455 -0.000043089 0.000023995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000025683 0.000020127 0.000005513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000018319 -0.000024894 0.000011540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000067107 -0.000030724 0.000051486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000019705 0.000007879 0.000000779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019162 0.000007725 0.000003197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002205 0.000008587 0.000002941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010373 -0.000035659 -0.000045207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019534 -0.000006664 -0.000003649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004275 0.000000747 -0.000003098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001305 0.000004224 -0.000009427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015128 0.000006440 0.000009536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000034652 0.000018772 -0.000023786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000054650 -0.000004024 0.000008814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014580 -0.000001962 -0.000013831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010403 -0.000029813 -0.000026788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018478 0.000006035 0.000004440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000039674 -0.000027787 0.000031015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003437 0.000015388 -0.000004006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000013201 -0.000000212 0.000006019</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.5649754"
                        y3="0.05872977"
                        z3="-0.01820605"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.83445767"
                        y3="-0.57467163"
                        z3="0.03683744"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2242013"
                        y3="0.81931523"
                        z3="-0.0389256"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55014946"
                        y3="-0.92639456"
                        z3="0.04582576"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.16072217"
                        y3="1.44677308"
                        z3="-0.0944606"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.18433069"
                        y3="1.80332021"
                        z3="-0.10338637"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.87103637"
                        y3="-1.5691306"
                        z3="0.10095499"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61395133"
                        y3="1.16497745"
                        z3="-0.0473317"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.95604675"
                        y3="0.76126148"
                        z3="-0.09498431"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.31695646"
                        y3="-1.69050316"
                        z3="0.0650557"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.21929559"
                        y3="-1.20374025"
                        z3="0.09108259"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5993366"
                        y3="0.17534417"
                        z3="0.01644175"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.80753894"
                        y3="-1.98831037"
                        z3="0.10558259"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.91953818"
                        y3="2.23267378"
                        z3="-0.14548246"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.46138691"
                        y3="2.86330613"
                        z3="-0.16122604"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.58712672"
                        y3="-2.62731068"
                        z3="0.15848382"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.8956694"
                        y3="2.22388064"
                        z3="-0.10528294"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.95106135"
                        y3="0.28872705"
                        z3="-0.07790494"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.87749398"
                        y3="1.34839485"
                        z3="-1.03310764"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.9061509"
                        y3="1.47006303"
                        z3="0.75689179"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.93985375"
                        y3="-2.17360918"
                        z3="0.9902487"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.93139341"
                        y3="-2.27038558"
                        z3="-0.79944593"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.41564935"
                        y3="-1.76937945"
                        z3="0.06424786"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.99622287"
                        y3="-1.97538039"
                        z3="0.14069085"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.66052363"
                        y3="0.44740605"
                        z3="0.00945946"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s3;s4;s1;s1;s8;s9s12;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000075527</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H13N)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.92491"
                        y3="-0.27956"
                        z3="-0.00736"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.56498"
                        y3="0.05873"
                        z3="-0.01821"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.83446"
                        y3="-0.57467"
                        z3="0.03684"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2242"
                        y3="0.81932"
                        z3="-0.03893"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55015"
                        y3="-0.9264"
                        z3="0.04583"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.16072"
                        y3="1.44677"
                        z3="-0.09446"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.18433"
                        y3="1.80332"
                        z3="-0.10339"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.87104"
                        y3="-1.56913"
                        z3="0.10096"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61395"
                        y3="1.16498"
                        z3="-0.04733"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.95605"
                        y3="0.76126"
                        z3="-0.09498"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.31696"
                        y3="-1.6905"
                        z3="0.06506"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.2193"
                        y3="-1.20374"
                        z3="0.09108"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.59934"
                        y3="0.17534"
                        z3="0.01644"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.80754"
                        y3="-1.98831"
                        z3="0.10558"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.91954"
                        y3="2.23267"
                        z3="-0.14548"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.46139"
                        y3="2.86331"
                        z3="-0.16123"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.58713"
                        y3="-2.62731"
                        z3="0.15848"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.89567"
                        y3="2.22388"
                        z3="-0.10528"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.95106"
                        y3="0.28873"
                        z3="-0.07791"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.87749"
                        y3="1.3484"
                        z3="-1.03311"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.90615"
                        y3="1.47006"
                        z3="0.75689"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.93985"
                        y3="-2.17361"
                        z3="0.99025"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.93139"
                        y3="-2.27039"
                        z3="-0.79945"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.41565"
                        y3="-1.76938"
                        z3="0.06425"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.99622"
                        y3="-1.97538"
                        z3="0.14069"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.66052"
                        y3="0.44741"
                        z3="0.00946"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s3;s4;s1;s1;s8;s9s12;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/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-10600.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=000075527-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000075527</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 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="26">2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000302 0.000060 0.026560 0.007718</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.015746e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">724.8251629363</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.924909"
                                 y3="-0.279557"
                                 z3="-0.007359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.564975"
                                 y3="0.05873"
                                 z3="-0.018206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.834458"
                                 y3="-0.574672"
                                 z3="0.036837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.224201"
                                 y3="0.819315"
                                 z3="-0.038926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.550149"
                                 y3="-0.926395"
                                 z3="0.045826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.160722"
                                 y3="1.446773"
                                 z3="-0.094461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.184331"
                                 y3="1.80332"
                                 z3="-0.103386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.871036"
                                 y3="-1.569131"
                                 z3="0.100955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.613951"
                                 y3="1.164977"
                                 z3="-0.047332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.956047"
                                 y3="0.761261"
                                 z3="-0.094984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.316956"
                                 y3="-1.690503"
                                 z3="0.065056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.219296"
                                 y3="-1.20374"
                                 z3="0.091083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.599337"
                                 y3="0.175344"
                                 z3="0.016442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.807539"
                                 y3="-1.98831"
                                 z3="0.105583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.919538"
                                 y3="2.232674"
                                 z3="-0.145482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.461387"
                                 y3="2.863306"
                                 z3="-0.161226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.587127"
                                 y3="-2.627311"
                                 z3="0.158484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.895669"
                                 y3="2.223881"
                                 z3="-0.105283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.951061"
                                 y3="0.288727"
                                 z3="-0.077905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.877494"
                                 y3="1.348395"
                                 z3="-1.033108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.906151"
                                 y3="1.470063"
                                 z3="0.756892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.939854"
                                 y3="-2.173609"
                                 z3="0.990249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.931393"
                                 y3="-2.270386"
                                 z3="-0.799446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.415649"
                                 y3="-1.769379"
                                 z3="0.064248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.996223"
                                 y3="-1.97538"
                                 z3="0.140691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.660524"
                                 y3="0.447406"
                                 z3="0.009459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s3;s4;s1;s1;s8;s9s12;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 1.401419 0.000000 3.771192 2.482238 0.000000 4.292276 2.891093 1.449427 0.000000 2.461852 1.415784 1.428610 2.490583 0.000000 2.469850 1.447722 2.843277 2.466707 2.454467 0.000000 3.743657 2.472028 2.469246 1.433091 2.830736 1.391536 0.000000 4.967476 3.803985 1.437899 2.478434 2.505651 4.280820 3.776262 0.000000 5.724268 4.322968 2.489992 1.432117 3.793948 3.785470 2.512703 2.837121 0.000000 1.467728 2.493325 4.975041 5.180877 3.803702 2.878154 4.269507 6.278855 6.582563 0.000000 1.466190 2.477133 4.298850 5.189615 2.870445 3.810156 4.949160 5.189536 6.583468 2.538739 0.000000 6.214102 4.949245 2.467007 2.844303 3.779905 5.122910 4.276826 1.396930 2.448759 7.441868 6.554404 0.000000 6.540129 5.165745 2.864873 2.461511 4.293358 4.928184 3.785093 2.457104 1.398008 7.578888 7.163718 1.432437 0.000000 2.723206 2.186185 2.167776 3.468661 1.094296 3.458981 3.924784 2.711180 4.655448 4.184910 2.527351 4.102580 4.910183 0.000000 2.709456 2.206342 3.936868 3.448483 3.448412 1.093639 2.147646 5.374282 4.658555 2.512961 4.169943 6.186479 5.892097 4.372217 0.000000 4.622582 3.462982 3.463828 2.185118 3.927838 2.154591 1.097122 4.658578 2.744235 4.892515 5.921508 4.920425 4.135630 5.021906 2.463077 0.000000 5.089000 4.145091 2.189666 3.471299 2.733817 4.920652 4.654772 1.097114 3.934231 6.501803 4.993633 2.166812 3.453120 2.479021 6.000712 5.613945 0.000000 6.336870 4.959113 3.478604 2.184265 4.671267 4.130172 2.743762 3.934380 1.097270 7.006096 7.344939 3.448460 2.169440 5.612554 4.815383 2.517483 5.031493 0.000000 2.105520 3.394413 5.850714 6.198137 4.567259 3.963334 5.354147 7.072810 7.615652 1.101650 2.570620 8.307271 8.551670 4.731526 3.601892 5.994163 7.162895 8.081877 0.000000 2.147046 2.835667 5.200525 5.224521 4.172528 2.876037 4.191630 6.545506 6.568429 1.109492 3.279492 7.625066 7.640720 4.674916 2.324526 4.677715 6.862085 6.892247 1.785457 0.000000 2.146645 2.841433 5.212753 5.232333 4.184660 2.874496 4.193230 6.560704 6.576594 1.109316 3.288611 7.639667 7.652249 4.688917 2.311382 4.675410 6.879147 6.897561 1.784454 1.794359 0.000000 2.140766 2.809023 4.208447 5.230311 2.856251 4.177209 5.174218 4.929594 6.562582 3.289961 1.109765 6.299546 7.016188 2.315974 4.663288 6.185859 4.625066 7.388602 3.353954 4.168651 3.776841 0.000000 2.142625 2.811088 4.213840 5.233890 2.862013 4.177266 5.175646 4.936173 6.566448 3.276746 1.110084 6.305692 7.021232 2.325812 4.661445 6.186524 4.632715 7.391546 3.338973 3.747703 4.166929 1.792330 0.000000 2.108792 3.387495 5.384394 6.206439 3.956394 4.578578 5.826843 6.289981 7.618279 2.576961 1.101521 7.655916 8.247680 3.614982 4.721333 6.730386 6.064507 8.332481 2.131355 3.348778 3.351616 1.788533 1.788852 0.000000 7.127398 5.923662 3.459700 3.940392 4.666783 6.193586 5.372957 2.164033 3.436258 8.413284 7.319116 1.096132 2.190564 4.803908 7.265387 5.999925 2.495811 4.348047 9.231893 8.626744 8.642818 6.990723 6.997339 8.414741 0.000000 7.620207 6.237682 3.960325 3.456729 5.388856 5.907321 4.678412 3.443260 2.169469 8.622918 8.259173 2.193190 1.095529 5.986791 6.819707 4.847521 4.349927 2.506739 9.613292 8.648496 8.659815 8.099223 8.104192 9.343129 2.515633 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H13N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="2.767457"
                                 y3="-0.236135"
                                 z3="-0.007482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.405343"
                                 y3="0.093422"
                                 z3="-0.003709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.990003"
                                 y3="-0.557589"
                                 z3="-0.000445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.388783"
                                 y3="0.835901"
                                 z3="-0.001331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.396893"
                                 y3="-0.900292"
                                 z3="-0.001815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.992099"
                                 y3="1.480912"
                                 z3="-0.003631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.355279"
                                 y3="1.828683"
                                 z3="-0.002961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.020139"
                                 y3="-1.560767"
                                 z3="0.002097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.780784"
                                 y3="1.172487"
                                 z3="-0.000147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.792036"
                                 y3="0.814641"
                                 z3="0.01083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.168689"
                                 y3="-1.646347"
                                 z3="-0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.370778"
                                 y3="-1.204132"
                                 z3="0.003234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.759762"
                                 y3="0.174477"
                                 z3="0.001995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.661152"
                                 y3="-1.962201"
                                 z3="-0.002819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.745832"
                                 y3="2.273333"
                                 z3="-0.004741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.639206"
                                 y3="2.888429"
                                 z3="-0.003581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.729369"
                                 y3="-2.618647"
                                 z3="0.002862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.069364"
                                 y3="2.231128"
                                 z3="-0.000552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.790134"
                                 y3="0.348346"
                                 z3="0.011867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.717567"
                                 y3="1.454224"
                                 z3="0.914358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.729777"
                                 y3="1.472953"
                                 z3="-0.879862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.786918"
                                 y3="-2.184277"
                                 z3="-0.894748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.794726"
                                 y3="-2.178043"
                                 z3="0.897554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.267871"
                                 y3="-1.717945"
                                 z3="-0.00696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.142707"
                                 y3="-1.982352"
                                 z3="0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.82272"
                                 y3="0.439628"
                                 z3="0.002996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s3;s4;s1;s1;s8;s9s12;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0463640 0.4737259 0.3865846</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= 5460 NPrTT= 27807 LenC2= 5111 LenP2D= 17739.</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= 156 RedAO= T EigKep= 3.68D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26.</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">-518.916604288851</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.986631146957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070026858106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.087642472885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101011325928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.891351378460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.196291094425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.092558835309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201207456849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115690205763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023131370454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115868063285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177857522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115874167555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006104270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115875923326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001755771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115788162091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000087761236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115788210948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115788255436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115788359168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115788360805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115788361014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115788361015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.115788361026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-519.115788361</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.163489371462e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.654753184541e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.944632960973e+02</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=77017303.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       94054 IEndB=       94054 NGot=  4160749568 MDV=  4085667134</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4085667134 LenY=  4085642357</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=  12246 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 4160749148 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=76930947.</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= 12246 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 6.25D-15 1.23D-09 XBig12= 7.09D+02 1.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 6.25D-15 1.23D-09 XBig12= 1.48D+02 2.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 6.25D-15 1.23D-09 XBig12= 1.09D+00 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 6.25D-15 1.23D-09 XBig12= 2.92D-04 2.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 6.25D-15 1.23D-09 XBig12= 2.38D-08 1.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 6.25D-15 1.23D-09 XBig12= 1.64D-12 1.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.25D-15 1.23D-09 XBig12= 1.24D-15 3.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 372 with 81 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 146.23 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">235.310 6.217 139.478 -0.056 -0.056 63.889</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.588 24.124 295.872 -0.389 -0.189 97.350</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">PT773.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T09:31:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-14.01963 -9.93979 -9.93049 -9.92863 -9.90372 -9.89847 -9.89747 -9.89676 -9.89367 -9.89290 -9.89054 -9.89049 -9.88575 -0.86424 -0.77709 -0.72915 -0.68906 -0.66761 -0.66140 -0.63845 -0.59567 -0.54983 -0.52644 -0.52326 -0.46762 -0.45070 -0.44686 -0.41551 -0.41303 -0.39517 -0.38915 -0.36888 -0.36411 -0.35976 -0.35487 -0.35068 -0.34024 -0.33487 -0.31550 -0.29163 -0.28779 -0.27682 -0.24643 -0.22683 -0.19114 -0.15444</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.05437 -0.02048 0.00438 0.06723 0.07101 0.08113 0.09525 0.10622 0.11923 0.12508 0.13693 0.14069 0.14146 0.14478 0.14573 0.14937 0.16823 0.18193 0.18435 0.20105 0.21237 0.21625 0.23044 0.23665 0.24529 0.25179 0.26692 0.27469 0.27999 0.30954 0.31264 0.32073 0.32464 0.33223 0.33672 0.34339 0.35186 0.36171 0.36908 0.37404 0.37753 0.38145 0.38782 0.39523 0.40724 0.41654 0.41758 0.42923 0.43910 0.44400 0.45043 0.45110 0.46116 0.47753 0.50981 0.51084 0.51447 0.55922 0.57749 0.58761 0.61224 0.63480 0.64327 0.67346 0.67617 0.72440 0.73177 0.76696 0.77287 0.79298 0.83731 0.84349 0.91153 0.91512 0.93265 0.97715 0.99580 1.00076 1.02101 1.03215 1.05604 1.05800 1.09091 1.09890 1.10956 1.12377 1.13472 1.16441 1.18709 1.23631 1.26186 1.30485 1.33277 1.37847 1.43820 1.48378 1.56173 22.27693 22.49086 22.52660 22.57044 22.58294 22.58990 22.60201 22.69272 22.70900 22.77335 22.77683 22.80739 31.55706</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.160788 0.421601 0.414720 0.391484 -0.584742 -0.369002 -0.451018 -0.432341 -0.417535 -0.644783 -0.646846 -0.246677 -0.256964 0.243512 0.236676 0.229548 0.231102 0.234462 0.216021 0.232284 0.232328 0.234009 0.233291 0.215331 0.221361 0.222966</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.160788 0.421601 0.414720 0.391484 -0.341230 -0.132326 -0.221470 -0.201239 -0.183073 0.035849 0.035785 -0.025316 -0.033998</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.24194022e+00 -8.05038666e-02 7.78835989e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35310236e+02 6.21651310e+00 1.39477666e+02 -5.58511744e-02 -5.57264324e-02 6.38885135e+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">-3.1653 -0.0005 -0.0004 -0.0004 15.0101 17.0784 55.2512 79.2516 104.4229</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">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>
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                  <atom elementType="C"
                        id="a7"
                        x3="0.184331"
                        y3="1.80332"
                        z3="-0.103386"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.871036"
                        y3="-1.569131"
                        z3="0.100955"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.613951"
                        y3="1.164977"
                        z3="-0.047332"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.956047"
                        y3="0.761261"
                        z3="-0.094984"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.316956"
                        y3="-1.690503"
                        z3="0.065056"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.219296"
                        y3="-1.20374"
                        z3="0.091083"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.599337"
                        y3="0.175344"
                        z3="0.016442"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.807539"
                        y3="-1.98831"
                        z3="0.105583"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.919538"
                        y3="2.232674"
                        z3="-0.145482"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.461387"
                        y3="2.863306"
                        z3="-0.161226"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.587127"
                        y3="-2.627311"
                        z3="0.158484"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.895669"
                        y3="2.223881"
                        z3="-0.105283"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.951061"
                        y3="0.288727"
                        z3="-0.077905"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.877494"
                        y3="1.348395"
                        z3="-1.033108"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.906151"
                        y3="1.470063"
                        z3="0.756892"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.939854"
                        y3="-2.173609"
                        z3="0.990249"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.931393"
                        y3="-2.270386"
                        z3="-0.799446"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.415649"
                        y3="-1.769379"
                        z3="0.064248"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.996223"
                        y3="-1.97538"
                        z3="0.140691"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.660524"
                        y3="0.447406"
                        z3="0.009459"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13N/c1-13(2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,13,12,9,8,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26NC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:s1;;s3;s2s3;s2;s4s6;s3;s4;s1;s1;s8;s9s12;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
