<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184719</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.43514"
                        y3="0.00009"
                        z3="-0.19794"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.96264"
                        y3="0.00006"
                        z3="-0.27714"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.49304"
                        y3="-1.2694"
                        z3="0.3707"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.49302"
                        y3="1.2705"
                        z3="0.3688"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.37072"
                        y3="0.0001"
                        z3="-0.07166"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.68874"
                        y3="-0.00098"
                        z3="-1.35944"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.79711"
                        y3="0.00117"
                        z3="1.02467"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.29883"
                        y3="-0.00098"
                        z3="-1.31116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40725"
                        y3="0.00117"
                        z3="1.10101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.84563"
                        y3="0.00008"
                        z3="-0.00597"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.54111"
                        y3="1.2183"
                        z3="0.02402"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.54102"
                        y3="-1.21813"
                        z3="0.02583"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.93699"
                        y3="1.21249"
                        z3="0.08606"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.93691"
                        y3="-1.21233"
                        z3="0.08783"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.63474"
                        y3="0.00007"
                        z3="0.11797"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.22853"
                        y3="-0.00075"
                        z3="-1.37322"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.34907"
                        y3="-1.30809"
                        z3="1.45864"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.58418"
                        y3="-1.35342"
                        z3="0.21486"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.05798"
                        y3="-2.18588"
                        z3="-0.05285"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.05779"
                        y3="2.18633"
                        z3="-0.05597"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.58412"
                        y3="1.35441"
                        z3="0.21263"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.34926"
                        y3="1.31071"
                        z3="1.45672"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.22507"
                        y3="-0.00183"
                        z3="-2.3234"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.42063"
                        y3="0.00198"
                        z3="1.93464"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.28126"
                        y3="-0.00186"
                        z3="-2.24568"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.08585"
                        y3="0.0020"
                        z3="2.08414"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0026"
                        y3="2.16494"
                        z3="-0.00062"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.00244"
                        y3="-2.16478"
                        z3="0.00257"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.48441"
                        y3="2.15728"
                        z3="0.10965"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.48425"
                        y3="-2.15713"
                        z3="0.11281"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.72638"
                        y3="0.00007"
                        z3="0.16641"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,11,12,8,9,6,7,2,10,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:31NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1;s1;s5s6;s5s7;s5;s10;s10;s11;s12;s13s14;s2;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;/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-12374.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=000184719.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000184719</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 6 7 3 4 16 17 18 19 20 21 22 8 9 10 8 23 9 24 25 26 11 12 13 27 14 28 15 29 15 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.5296 1.3807 1.3791 1.5207 1.5207 1.1279 1.0981 1.1054 1.0994 1.0994 1.1054 1.0981 1.4088 1.4073 1.4764 1.3907 1.1031 1.392 1.1031 1.0999 1.0999 1.4031 1.4031 1.3973 1.0894 1.3973 1.0894 1.3992 1.0922 1.3992 1.0922 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 6 1 1 1 3 3 4 2 2 2 17 17 18 2 2 2 20 20 21 8 8 9 1 1 8 1 1 9 5 5 6 5 5 7 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">6 7 7 3 4 16 4 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 8 23 23 9 24 24 6 25 25 7 26 26 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 14 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">119.7575 120.5264 119.7161 109.0429 109.044 106.6038 113.2532 109.3404 109.3396 113.9383 110.3455 113.1884 105.4504 107.484 105.8401 113.1888 110.345 113.9384 105.8397 107.4846 105.4501 118.0623 120.9272 121.0105 120.7365 118.1831 121.0804 120.7023 118.023 121.2747 120.3663 119.7936 119.8402 120.4166 119.8029 119.7806 119.7446 119.7452 120.5102 119.5068 120.5953 119.8979 119.5069 120.5955 119.8976 120.1849 119.8729 119.9423 120.1848 119.8728 119.9424 120.1064 119.9467 119.9469</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">6 6 6 7 7 7 2 2 7 7 2 2 6 6 1 1 1 4 4 4 16 16 16 1 1 1 3 3 3 16 16 16 9 9 10 10 8 8 10 10 8 8 9 9 1 1 23 23 1 1 24 24 5 5 12 12 5 5 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">2 2 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">3 4 16 3 4 16 8 23 8 23 9 24 9 24 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 6 25 6 25 7 26 7 26 11 12 11 12 5 25 5 25 5 26 5 26 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-117.929 117.9473 0.0093 62.0703 -62.0534 -179.9914 179.9994 -0.0002 0.0001 -179.9995 -179.9986 -0.0009 0.0007 179.9984 -68.6442 172.9646 54.5699 52.9582 -65.433 176.1723 175.1546 56.7634 -61.6312 -54.5581 -172.9522 68.6572 -176.1598 65.446 -52.9445 61.6432 -56.7509 -175.1414 0.0 179.9984 -179.9991 -0.0007 0.0008 -179.9986 179.9999 0.0005 -90.0055 89.9875 89.9955 -90.0116 -0.0005 -179.9989 179.9991 0.0007 -0.0012 179.9982 -179.9988 0.0006 179.9936 -0.0061 0.0006 -179.9991 -179.992 0.0049 0.0009 179.9979 -0.0001 -179.9979 179.9996 0.0018 -0.003 179.9975 -179.9999 0.0005 -0.0019 -179.9955 179.9959 0.0023 0.0035 179.9971 -179.997 -0.0034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6776 LenP2D= 22652.</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= 182 RedAO= T EigKep= 1.07D-03 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 4 out of a maximum of 172</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="87">0.00230 0.00414 0.00492 0.01078 0.01273 0.01705 0.01754 0.01968 0.02029 0.02051 0.02056 0.02082 0.02088 0.02089 0.02090 0.02099 0.02103 0.02107 0.02113 0.02114 0.02120 0.02128 0.04345 0.04971 0.05366 0.05397 0.05837 0.05845 0.06118 0.13316 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16043 0.16049 0.16085 0.17317 0.18094 0.21998 0.22000 0.22052 0.22995 0.23533 0.24361 0.24967 0.25000 0.25535 0.28056 0.30299 0.30835 0.31533 0.33036 0.33091 0.33360 0.33403 0.33693 0.33702 0.33752 0.33765 0.33891 0.34248 0.34501 0.34562 0.34569 0.34885 0.34929 0.35391 0.41557 0.41695 0.41962 0.42203 0.45143 0.45282 0.45792 0.45825 0.46866 0.47635 0.48763 0.49496</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.89570894D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00097895 0.00000078</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000070 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">2.89434 2.59721 2.59822 2.91345 2.91345 2.08803 2.08701 2.08478 2.08511 2.08511 2.08478 2.08701 2.68720 2.68939 2.82374 2.64712 2.06403 2.64387 2.06156 2.06513 2.06511 2.68211 2.68211 2.66977 2.07090 2.66977 2.07090 2.67124 2.06875 2.67124 2.06875 2.06853 2.09494 2.09320 2.09504 1.92356 1.92359 1.82447 1.98194 1.90168 1.90168 1.95700 1.89733 1.95275 1.87126 1.89902 1.88330 1.95274 1.89733 1.95702 1.88330 1.89903 1.87126 2.04407 2.12014 2.11898 2.11099 2.03661 2.13558 2.11001 2.04017 2.13300 2.10230 2.10144 2.07945 2.10395 2.09978 2.07945 2.09494 2.09495 2.09329 2.09114 2.09968 2.09237 2.09114 2.09968 2.09237 2.09932 2.08715 2.09672 2.09932 2.08715 2.09672 2.09216 2.09551 2.09551 -2.04071 2.04136 0.00032 1.10084 -1.10027 -3.14131 3.14157 -0.00004 0.00002 -3.14159 -3.14157 0.00002 -0.00002 3.14157 -1.18406 3.03332 0.95521 0.98376 -1.08204 3.12303 3.10670 1.04090 -1.03721 -0.95512 -3.03322 1.18417 -3.12293 1.08215 -0.98364 1.03731 -1.04079 -3.10658 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14158 -3.14158 0.00002 -1.57310 1.57121 1.56848 -1.57039 0.00000 3.14157 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.13890 0.00276 -0.00003 -3.14155 3.13887 -0.00273 0.00000 3.14158 0.00012 -3.14149 -3.14154 0.00003 -0.00006 3.14155 3.14154 -0.00003 -0.00019 3.14149 3.14142 -0.00008 0.00016 -3.14152 -3.14146 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">-0.00039 0.00010 0.00002 -0.00005 -0.00005 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00006 0.00011 0.00010 -0.00002 0.00006 0.00003 -0.00001 -0.00001 0.00010 0.00010 0.00015 -0.00002 0.00015 -0.00002 0.00007 0.00000 0.00007 0.00000 0.00000 0.00005 0.00002 -0.00007 -0.00005 -0.00005 0.00005 0.00004 0.00001 0.00001 0.00007 0.00001 0.00003 -0.00004 -0.00005 -0.00003 0.00003 0.00001 0.00007 -0.00003 -0.00005 -0.00004 -0.00004 0.00004 0.00000 0.00004 0.00001 -0.00005 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00006 -0.00006 0.00001 0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00005 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00002 -0.00005 -0.00004 -0.00004 0.00003 0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">-0.00006 0.00000 -0.00009 -0.00033 -0.00033 -0.00006 0.00012 0.00004 0.00007 0.00007 0.00004 0.00012 0.00016 0.00007 0.00008 -0.00002 -0.00005 0.00001 -0.00001 -0.00004 -0.00003 0.00007 0.00007 0.00005 0.00004 0.00005 0.00004 0.00008 0.00001 0.00008 0.00001 0.00001 0.00011 -0.00023 0.00012 -0.00034 -0.00034 0.00029 -0.00009 0.00027 0.00027 0.00007 0.00002 0.00007 -0.00002 -0.00002 -0.00012 0.00007 0.00002 0.00007 -0.00012 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00007 0.00002 0.00005 0.00000 -0.00008 0.00008 0.00001 0.00002 -0.00002 -0.00004 0.00007 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00031 0.00029 -0.00001 -0.00031 0.00029 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00021 -0.00012 -0.00097 -0.00099 -0.00090 -0.00049 -0.00052 -0.00042 0.00012 0.00022 0.00019 0.00090 0.00099 0.00097 0.00043 0.00052 0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">-0.00111 0.00019 0.00016 0.00031 0.00031 0.00026 -0.00016 -0.00003 -0.00009 -0.00009 -0.00003 -0.00016 -0.00029 0.00001 0.00019 0.00022 0.00001 0.00009 0.00008 0.00002 0.00001 0.00010 0.00010 0.00024 -0.00011 0.00024 -0.00011 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00038 -0.00040 -0.00026 -0.00025 0.00025 -0.00005 0.00017 0.00017 0.00031 0.00002 0.00006 -0.00013 -0.00021 -0.00008 0.00006 0.00002 0.00032 -0.00008 -0.00021 -0.00014 -0.00015 0.00018 -0.00003 0.00029 0.00005 -0.00034 0.00002 -0.00001 -0.00001 0.00000 -0.00015 0.00015 0.00025 -0.00038 0.00013 0.00010 0.00010 -0.00021 0.00011 -0.00007 -0.00005 0.00011 -0.00007 -0.00005 0.00003 0.00011 -0.00014 0.00003 0.00011 -0.00014 -0.00007 0.00004 0.00004 -0.00017 0.00026 0.00005 -0.00019 0.00024 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00225 0.00221 0.00225 0.00169 0.00164 0.00169 0.00200 0.00195 0.00200 -0.00225 -0.00221 -0.00224 -0.00168 -0.00164 -0.00168 -0.00200 -0.00195 -0.00199 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00083 -0.00089 -0.00082 -0.00089 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00005 0.00001 0.00002 0.00008 0.00002 0.00002 -0.00005 -0.00005 0.00002 0.00001 -0.00003 -0.00005 0.00003 0.00004 0.00003 0.00004 -0.00004 -0.00006 -0.00003 -0.00004 0.00001 0.00003 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">-0.00117 0.00019 0.00007 -0.00002 -0.00002 0.00020 -0.00004 0.00002 -0.00002 -0.00002 0.00002 -0.00004 -0.00013 0.00009 0.00027 0.00021 -0.00004 0.00010 0.00007 -0.00001 -0.00001 0.00017 0.00017 0.00029 -0.00007 0.00029 -0.00007 0.00010 0.00000 0.00010 0.00000 0.00000 0.00013 0.00015 -0.00029 -0.00060 -0.00059 0.00053 -0.00014 0.00044 0.00044 0.00038 0.00004 0.00013 -0.00015 -0.00024 -0.00019 0.00013 0.00004 0.00039 -0.00019 -0.00024 -0.00016 -0.00017 0.00017 -0.00001 0.00022 0.00007 -0.00029 0.00002 -0.00010 0.00007 0.00000 -0.00013 0.00013 0.00021 -0.00031 0.00010 0.00009 0.00009 -0.00019 0.00011 -0.00005 -0.00006 0.00011 -0.00005 -0.00006 0.00001 0.00013 -0.00014 0.00001 0.00013 -0.00014 -0.00005 0.00003 0.00003 -0.00048 0.00056 0.00004 -0.00050 0.00053 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00206 0.00199 0.00213 0.00072 0.00065 0.00079 0.00150 0.00144 0.00157 -0.00213 -0.00199 -0.00205 -0.00078 -0.00065 -0.00071 -0.00157 -0.00143 -0.00149 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00079 -0.00085 -0.00078 -0.00085 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00004 0.00001 0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00006 0.00000 0.00003 -0.00003 -0.00007 0.00000 -0.00003 0.00001 0.00004 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.89317 2.59739 2.59829 2.91344 2.91343 2.08822 2.08696 2.08479 2.08509 2.08509 2.08479 2.08697 2.68707 2.68948 2.82400 2.64733 2.06399 2.64398 2.06163 2.06512 2.06509 2.68228 2.68228 2.67006 2.07082 2.67006 2.07082 2.67135 2.06875 2.67135 2.06875 2.06853 2.09507 2.09336 2.09476 1.92296 1.92300 1.82500 1.98181 1.90213 1.90211 1.95739 1.89737 1.95287 1.87111 1.89878 1.88311 1.95287 1.89736 1.95741 1.88310 1.89879 1.87110 2.04390 2.12031 2.11897 2.11121 2.03668 2.13529 2.11004 2.04007 2.13308 2.10230 2.10131 2.07958 2.10417 2.09947 2.07955 2.09503 2.09504 2.09311 2.09125 2.09963 2.09231 2.09125 2.09963 2.09231 2.09933 2.08728 2.09658 2.09933 2.08728 2.09658 2.09211 2.09554 2.09554 -2.04119 2.04192 0.00036 1.10034 -1.09974 -3.14130 3.14155 -0.00007 0.00002 3.14159 -3.14155 0.00003 -0.00003 3.14155 -1.18201 3.03531 0.95733 0.98448 -1.08139 3.12382 3.10820 1.04234 -1.03564 -0.95725 -3.03521 1.18212 -3.12371 1.08151 -0.98434 1.03574 -1.04222 -3.10808 -0.00001 -3.14158 3.14158 0.00001 0.00001 -3.14156 -3.14158 0.00003 -1.57389 1.57036 1.56770 -1.57123 0.00000 3.14156 -3.14157 0.00000 0.00001 3.14158 -3.14157 0.00000 -3.13894 0.00274 -0.00001 -3.14151 3.13889 -0.00268 -0.00005 3.14157 0.00014 -3.14150 -3.14154 0.00000 -0.00003 -3.14157 3.14154 -0.00001 -0.00022 3.14142 3.14142 -0.00012 0.00017 -3.14148 -3.14148 0.00006</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">0.000393 0.000047 0.004695 0.000979</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">-8.184718e-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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">2 6 7 3 4 16 17 18 19 20 21 22 8 9 10 8 23 9 24 25 26 11 12 13 27 14 28 15 29 15 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.5316 1.3744 1.3749 1.5417 1.5417 1.1049 1.1044 1.1032 1.1034 1.1034 1.1032 1.1044 1.422 1.4232 1.4943 1.4008 1.0922 1.3991 1.0909 1.0928 1.0928 1.4193 1.4193 1.4128 1.0959 1.4128 1.0959 1.4136 1.0947 1.4136 1.0947 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 6 1 1 1 3 3 4 2 2 2 17 17 18 2 2 2 20 20 21 8 8 9 1 1 8 1 1 9 5 5 6 5 5 7 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">6 7 7 3 4 16 4 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 8 23 23 9 24 24 6 25 25 7 26 26 11 12 12 13 27 27 14 28 28 15 29 29 15 30 30 14 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">120.0311 119.9318 120.0371 110.212 110.2136 104.5346 113.557 108.9585 108.9582 112.128 108.7092 111.8841 107.2155 108.8058 107.9053 111.884 108.7088 112.1288 107.9049 108.8063 107.215 117.1166 121.4751 121.4084 120.951 116.6891 122.3599 120.8949 116.893 122.2121 120.4527 120.4037 119.1436 120.5477 120.3087 119.1435 120.0313 120.0316 119.9369 119.8135 120.3026 119.884 119.8135 120.3025 119.884 120.282 119.585 120.1329 120.282 119.585 120.133 119.8721 120.0639 120.064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">6 6 6 7 7 7 2 2 7 7 2 2 6 6 1 1 1 4 4 4 16 16 16 1 1 1 3 3 3 16 16 16 9 9 10 10 8 8 10 10 8 8 9 9 1 1 23 23 1 1 24 24 5 5 12 12 5 5 11 11 10 10 27 27 10 10 28 28 11 11 29 29 12 12 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">2 2 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">3 4 16 3 4 16 8 23 8 23 9 24 9 24 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 6 25 6 25 7 26 7 26 11 12 11 12 5 25 5 25 5 26 5 26 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-116.9243 116.9616 0.0185 63.0733 -63.0408 -179.9839 179.9985 -0.0023 0.0009 180.0001 -179.9985 0.0013 -0.0009 179.9989 -67.8419 173.7965 54.7294 56.3653 -61.9963 178.9366 178.0008 59.6392 -59.4279 -54.7245 -173.7909 67.848 -178.9308 62.0028 -56.3583 59.4335 -59.6329 -177.994 -0.0005 -179.9996 179.999 -0.0001 0.0005 -179.9992 -179.9991 0.0012 -90.1322 90.0237 89.8673 -89.9767 -0.0001 179.999 -179.9993 -0.0002 0.0002 179.9999 -179.9996 0.0 -179.8458 0.1582 -0.0016 -179.9976 179.8442 -0.1564 0.0 179.9994 0.007 -179.994 -179.997 0.002 -0.0037 -180.0025 179.9968 -0.002 -0.0107 179.9942 179.9903 -0.0047 0.009 -179.9959 -179.9922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="2.43514"
                                 y3="0.000093"
                                 z3="-0.19794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.962639"
                                 y3="0.000063"
                                 z3="-0.277143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.493041"
                                 y3="-1.269397"
                                 z3="0.370695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.493021"
                                 y3="1.270495"
                                 z3="0.368796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.37072"
                                 y3="0.000097"
                                 z3="-0.071663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.688735"
                                 y3="-0.000977"
                                 z3="-1.359438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.797112"
                                 y3="0.001166"
                                 z3="1.024667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.298833"
                                 y3="-0.000983"
                                 z3="-1.311163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.407245"
                                 y3="0.001168"
                                 z3="1.101013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.845629"
                                 y3="0.000084"
                                 z3="-0.005973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.541109"
                                 y3="1.218295"
                                 z3="0.024023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.54102"
                                 y3="-1.218129"
                                 z3="0.025829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.936989"
                                 y3="1.212485"
                                 z3="0.086061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.936905"
                                 y3="-1.21233"
                                 z3="0.087826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.634741"
                                 y3="0.000074"
                                 z3="0.117974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.228529"
                                 y3="-0.000745"
                                 z3="-1.373218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.349071"
                                 y3="-1.30809"
                                 z3="1.458643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.584182"
                                 y3="-1.35342"
                                 z3="0.214862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.057978"
                                 y3="-2.185878"
                                 z3="-0.052852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.057787"
                                 y3="2.186331"
                                 z3="-0.055966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.584122"
                                 y3="1.354411"
                                 z3="0.212633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.349263"
                                 y3="1.310707"
                                 z3="1.456718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.225075"
                                 y3="-0.001831"
                                 z3="-2.323401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.420626"
                                 y3="0.001979"
                                 z3="1.934644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.281257"
                                 y3="-0.001862"
                                 z3="-2.245681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.085851"
                                 y3="0.002002"
                                 z3="2.08414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.002597"
                                 y3="2.164943"
                                 z3="-0.000622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.002443"
                                 y3="-2.164776"
                                 z3="0.002568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.484406"
                                 y3="2.157281"
                                 z3="0.109647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.484251"
                                 y3="-2.15713"
                                 z3="0.112806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.726382"
                                 y3="0.000073"
                                 z3="0.166413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3">
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                  <module cmlx:templateRef="l601.grossorbpop">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 z3="0.371338">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-2.19447"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.245888"
                                 y3="-0.00257"
                                 z3="-2.259506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.058619"
                                 y3="0.002649"
                                 z3="2.09004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.038244"
                                 y3="2.181061"
                                 z3="-0.002394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.03825"
                                 y3="-2.180936"
                                 z3="-0.00126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.534854"
                                 y3="2.173429"
                                 z3="0.112916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.534857"
                                 y3="-2.173237"
                                 z3="0.114109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.792163"
                                 y3="0.000114"
                                 z3="0.171866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,11,12,8,9,6,7,2,10,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:31NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1;s1;s5s6;s5s7;s5;s10;s10;s11;s12;s13s14;s2;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.531620 0.000000 2.520807 1.541733 0.000000 2.520830 1.541730 2.579497 0.000000 2.828751 4.360371 5.102207 5.102274 0.000000 1.374382 2.518292 3.555588 3.555890 2.450196 0.000000 1.374918 2.517492 3.084784 3.084532 2.450880 2.381408 0.000000 2.414844 3.817690 4.732511 4.732772 1.422004 1.400797 2.783071 0.000000 2.413137 3.815193 4.381003 4.380852 1.423166 2.781276 1.399077 2.427416 0.000000 4.323008 5.854627 6.548638 6.548705 1.494257 3.826327 3.825803 2.544361 2.544537 0.000000 5.181139 6.678950 7.558956 7.127382 2.523899 4.672177 4.669926 3.416533 3.414477 1.419310 0.000000 5.181166 6.678969 7.127475 7.559170 2.523902 4.671601 4.670540 3.415711 3.415316 1.419310 2.457535 0.000000 6.561159 8.070973 8.896830 8.534825 3.818633 6.008676 6.005043 4.689396 4.685953 2.450358 1.412783 2.830018 0.000000 6.561181 8.070989 8.534890 8.897018 3.818636 6.008237 6.005512 4.688809 4.686553 2.450358 2.830018 1.412783 2.446780 0.000000 7.154250 8.685866 9.330215 9.330280 4.325505 6.577912 6.574104 5.212632 5.209137 2.831250 2.451156 2.451156 1.413561 1.413561 0.000000 2.101470 1.104935 2.169034 2.169027 4.759799 2.499652 3.367108 3.899987 4.514584 6.225266 7.034743 7.034517 8.415212 8.415029 9.028677 0.000000 2.861462 2.208927 1.104397 2.840283 5.160118 4.092679 2.910577 5.093274 4.181736 6.543744 7.539740 7.094341 8.844967 8.470174 9.258875 3.105265 0.000000 3.467473 2.164528 1.103216 2.830443 6.156998 4.421750 4.118125 5.689857 5.450776 7.618402 8.597653 8.212695 9.951697 9.622541 10.412646 2.482577 1.777072 0.000000 2.752411 2.205116 1.103391 3.541146 4.992027 3.486838 3.363044 4.553546 4.455903 6.367225 7.512374 6.756453 8.790970 8.157342 9.076562 2.529263 1.795219 1.784109 0.000000 2.752404 2.205114 3.541146 1.103391 4.992076 3.487336 3.362576 4.553962 4.455569 6.367270 6.756438 7.512467 8.157335 8.791052 9.076600 2.529291 3.856746 3.839867 4.389322 0.000000 3.467482 2.164520 2.830488 1.103216 6.157045 4.421961 4.117954 5.690045 5.450666 7.618450 8.212626 8.597811 9.622491 9.951839 10.412695 2.482521 3.185999 2.634021 3.839874 1.784105 0.000000 2.861551 2.208934 2.840242 1.104397 5.160288 4.093024 2.910386 5.093614 4.181671 6.543918 7.094123 7.540282 8.470029 8.845449 9.259052 3.105264 2.654547 3.185847 3.856744 1.795225 1.777066 0.000000 2.104849 2.654681 3.729042 3.729501 3.455268 1.092237 3.348270 2.189300 3.872346 4.729927 5.515396 5.514529 6.811652 6.810964 7.376697 2.160584 4.500131 4.392531 3.611556 3.612366 4.392870 4.500579 0.000000 2.106526 2.656350 2.898607 2.898082 3.453691 3.348486 1.090931 3.872987 2.185119 4.726211 5.508999 5.509907 6.802757 6.803479 7.367349 3.698385 2.375366 3.839424 3.400279 3.399439 3.839070 2.374772 4.207629 0.000000 3.393988 4.673924 5.610679 5.611037 2.188440 2.155808 3.875397 1.092820 3.430005 2.775175 3.489159 3.487710 4.587254 4.586174 5.049325 4.550555 6.073084 6.509550 5.335785 5.336392 6.509820 6.073514 2.517807 4.964748 0.000000 3.392677 4.671573 5.074312 5.074049 2.188462 3.873618 2.154254 3.429205 1.092807 2.773298 3.483408 3.484862 4.578673 4.579758 5.040496 5.476875 4.661824 6.133199 5.187048 5.186520 6.133005 4.661624 4.964096 2.512995 4.353579 0.000000 4.992505 6.405297 7.445667 6.647337 2.742195 4.544562 4.542757 3.466388 3.464776 2.187455 1.095871 3.452636 2.177082 3.925880 3.442380 6.752976 7.447135 8.430967 7.543567 6.144898 7.719609 6.624427 5.347026 5.341579 3.615984 3.611464 0.000000 4.992554 6.405331 6.647570 7.445995 2.742201 4.543518 4.543870 3.464960 3.466231 2.187455 3.452636 1.095871 3.925880 2.177082 3.442380 6.752563 6.624996 7.719780 6.144964 7.543697 8.431212 7.447956 5.345450 5.343229 3.613519 3.613935 4.361997 0.000000 7.320257 8.794583 9.715146 9.119925 4.694800 6.774980 6.770827 5.501148 5.497213 3.440550 2.172919 3.924750 1.094734 3.440026 2.179515 9.128393 9.658759 10.747699 9.684232 8.643270 10.201216 9.041926 7.540061 7.530278 5.362703 5.353315 2.499283 5.020613 0.000000 7.320291 8.794608 9.120074 9.715408 4.694804 6.774293 6.771560 5.500266 5.498113 3.440550 3.924750 2.172919 3.440026 1.094734 2.179515 9.128097 9.042281 10.201330 8.643310 9.684338 10.747899 9.659425 7.538965 7.531427 5.361073 5.354951 5.020614 2.499283 4.346666 0.000000 8.248868 9.780484 10.412808 10.412872 5.420125 7.657323 7.652877 6.282607 6.278544 3.925871 3.442320 3.442320 2.178681 2.178681 1.094621 10.116695 10.325328 11.497812 10.141916 10.141952 11.497860 10.325505 8.432190 8.421637 6.055803 6.045902 4.344975 4.344975 2.511494 2.511495 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0375571 0.2472196 0.2415644</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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 7503 NPrTT= 38038 LenC2= 6760 LenP2D= 22544.</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= 182 RedAO= T EigKep= 1.17D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-596.552909494241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.303586909583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.249322584658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.675784646265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.372197736682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.795574697395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119790051130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.793291166875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002283530520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.796899034315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003607867440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799900394235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003001359920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799944000954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043606719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799954857118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010856164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799957645098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002787980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799889055352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068589746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799889343509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799889282031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799889428699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799889435656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799889435912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799889435990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.799889435986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-596.799889436</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.940039405832e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.175339812565e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.081258737079e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   939524096 MDV=   800734398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734398 LenY=   800700833</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.71875119e+00 2.29458637e-04 -1.53180437e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004146310 -0.000003375 -0.007043610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001684755 -0.000007659 -0.009734117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011380062 -0.013201310 0.001319382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011378819 0.013203288 0.001302294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004129992 -0.000002797 -0.001221811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010485019 -0.000004091 -0.004357253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011261487 0.000001296 0.004962849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005415029 -0.000012996 -0.011010790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128206 0.000013025 0.012478529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005830586 0.000002020 -0.000287625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003259634 0.008012646 -0.000133209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003257929 -0.008014718 -0.000129940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007392214 0.010149681 0.000333481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007388076 -0.010150418 0.000352548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013303839 0.000001825 0.000582091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006676019 0.000008732 0.012614106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002623961 0.002816276 0.004174396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000469346 0.002960599 -0.001231638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003059307 -0.001261939 -0.002745508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003060057 0.001258116 -0.002747479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000468352 -0.002962524 -0.001226790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002623273 -0.002809449 0.004178492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000199764 0.000007561 0.008221372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002242879 -0.000005786 -0.008241290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003592267 0.000004448 0.003375161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003330891 -0.000002348 -0.003651604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002426526 0.003547031 -0.000125056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002426951 -0.003546419 -0.000118663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000638600 0.001623331 0.000026766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000638840 -0.001623920 0.000028666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001341353 -0.000000124 0.000056250</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013303839</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005306552</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804167180598</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804197622108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030441509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804195862566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001759542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804198396719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002534153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804198602175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804198607575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804198608719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804198608827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804198608842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-596.804198609</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.936483123920e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.161047075615e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.074341734896e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   939524096 MDV=   800734398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734398 LenY=   800700833</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-14.258017 -10.130062 -10.128609 -10.111407 -10.103049 -10.086914 -10.086888 -10.042667 -10.032350 -10.032337 -10.023776 -10.023760 -10.014662 -10.014647 -10.012303 -1.095275 -0.937121 -0.892075 -0.886549 -0.865616 -0.803574 -0.786964 -0.769270 -0.768714 -0.745127 -0.707059 -0.665680 -0.658848 -0.632028 -0.621101 -0.596237 -0.583740 -0.573294 -0.570230 -0.553547 -0.543743 -0.521939 -0.516591 -0.502030 -0.499931 -0.487997 -0.484883 -0.481271 -0.474927 -0.457601 -0.453388 -0.434598 -0.430480 -0.420220 -0.416610 -0.408630 -0.338478 -0.337601 -0.253616 -0.223849 -0.152960 -0.147507 -0.099962 -0.086705 -0.062508 -0.056152 -0.040847 -0.031652 -0.022403 -0.015632 -0.014034 -0.009363 0.001268 0.014367 0.022071 0.031961 0.032255 0.035428 0.039683 0.042512 0.049066 0.049469 0.053811 0.069055 0.074081 0.077809 0.091836 0.102865 0.112201 0.116837 0.128149 0.129205 0.140167 0.145987 0.150245 0.154693 0.165192 0.173309 0.177302 0.177503 0.190801 0.195735 0.198508 0.208641 0.215212 0.222816 0.228929 0.242319 0.244624 0.248257 0.265685 0.268535 0.271936 0.280587 0.284357 0.294343 0.303736 0.311477 0.313705 0.322772 0.326061 0.357658 0.363388 0.378410 0.389119 0.396594 0.407225 0.416408 0.432521 0.453414 0.487163 0.496952 0.504711 0.509208 0.522327 0.523432 0.538869 0.559621 0.628540 0.677216 0.678666 0.681955 0.712074 0.771399 0.791979 0.806525 0.812612 0.814069 0.829807 0.843476 0.854010 0.864499 0.878794 0.916930 0.919293 0.949007 0.960634 0.965447 0.984611 1.007488 1.019513 1.041073 1.054742 1.078602 1.088411 1.138695 1.158059 1.193700 1.204445 1.225994 1.347676 1.397114 22.136955 22.293723 22.322192 22.356168 22.400977 22.440264 22.477544 22.478261 22.481237 22.507034 22.538438 22.555152 22.569517 22.663167 31.281302</array>
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                  </module>
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            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               </property>
               <property>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                                rows="182">1.15934 0.83089 0.84867 0.69253 1.01725 1.02706 1.00528 0.10378 0.37601 0.00728 1.17446 0.81407 0.74341 0.56332 0.67924 0.91604 0.96406 0.03180 0.04105 0.14697 1.17421 0.81436 0.72533 0.70123 0.93327 0.86941 0.91932 0.20614 0.12546 0.17437 1.17421 0.81436 0.72533 0.70124 0.93327 0.86928 0.91946 0.20617 0.12530 0.17452 1.17450 0.81378 0.76975 0.46510 0.95100 0.68193 0.91690 -0.12384 0.22971 -0.15177 1.17442 0.81413 0.77375 0.46300 0.94099 0.75652 0.88372 0.06607 0.19084 0.08414 1.17440 0.81413 0.77334 0.46091 0.95461 0.75659 0.87521 0.02666 0.18760 0.07472 1.17439 0.81395 0.75686 0.58199 0.91354 0.74153 0.96106 0.01540 0.20197 0.13759 1.17439 0.81393 0.75576 0.59589 0.91093 0.74066 0.96552 0.00861 0.20221 0.15380 1.17431 0.81393 0.74805 0.44537 0.86738 0.92956 0.82087 -0.15288 -0.18473 0.24193 1.17440 0.81403 0.75314 0.55306 0.92269 0.92103 0.76383 0.07815 0.14693 0.24563 1.17440 0.81403 0.75315 0.55306 0.92269 0.92103 0.76383 0.07816 0.14694 0.24562 1.17443 0.81414 0.75890 0.52716 0.91414 0.94496 0.74080 0.01059 0.09249 0.22657 1.17443 0.81414 0.75890 0.52716 0.91414 0.94496 0.74080 0.01059 0.09249 0.22658 1.17444 0.81415 0.75906 0.54499 0.95367 0.90780 0.73544 0.13875 -0.03461 0.22593 0.51566 0.25751 0.50879 0.26659 0.50423 0.23478 0.50720 0.24833 0.50720 0.24832 0.50423 0.23477 0.50879 0.26660 0.50850 0.20828 0.50946 0.19766 0.50501 0.20387 0.50537 0.20425 0.51368 0.23863 0.51368 0.23863 0.51275 0.23535 0.51275 0.23535 0.51264 0.23203</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.068087 -0.074415 -0.643111 -0.643143 0.272933 -0.147575 -0.098161 -0.298262 -0.321701 0.296195 -0.372897 -0.372900 -0.204180 -0.204178 -0.219623 0.226831 0.224620 0.260996 0.244470 0.244475 0.261004 0.224603 0.283221 0.292875 0.291125 0.290378 0.247693 0.247694 0.251899 0.251899 0.255321</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.72850748e+00 1.95630553e-04 -1.56106488e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.9352 0.0005 -0.3968</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9465</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.7855 -80.0001 -78.2410</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0022 -1.1537 0.0120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">35.5567 -18.6579 -16.8988 0.0022 -1.1537 0.0120</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">46.1427 -0.0363 -8.7986 -22.3098 0.0006 2.3408 23.4937 -0.0169 -0.7146 0.0225</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3801.6876 -465.0778 -308.0048 -0.0630 -44.3930 -0.1008 -0.0979 -16.3168 0.0501 -840.3864 -952.6770 -161.1234 -0.0415 -7.3813 -0.0318</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">-596.8041986</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.626E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.89E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">26.4355399,-13.8716697,-12.5638702,0.0016403,-0.8577684,0.0089218</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.404609 -0.0000929 -0.1827677</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.44851272"
                        y3="0.00006173"
                        z3="-0.1956858">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000553246 0.000000781 0.000156151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000216456 0.000000547 -0.000140725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000145656 0.000134310 0.000030252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000145734 -0.000135042 0.000030240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013474 0.000000000 -0.000089697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000039157 -0.000001301 -0.000012592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000025756 0.000000489 0.000006222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000071574 -0.000009242 -0.000010284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000046283 0.000009052 0.000018615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000057406 -0.000000016 0.000018947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000083900 0.000060672 0.000002695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000083005 -0.000060746 -0.000017892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000086145 0.000081583 -0.000001146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000085996 -0.000081566 -0.000000477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000093596 0.000000021 -0.000000964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006922 0.000000306 -0.000059694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010214 -0.000055039 0.000001524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013136 -0.000017628 0.000016145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000027393 -0.000021247 0.000015686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000027494 0.000021197 0.000015608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000013074 0.000017566 0.000016434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000011028 0.000055316 0.000001659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000035455 0.000000534 0.000002767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000029609 -0.000000555 0.000010595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011913 0.000000486 0.000018396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000027556 -0.000000475 -0.000021871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000013637 -0.000019488 -0.000001152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000013622 0.000019506 -0.000000492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000021016 -0.000010040 -0.000001915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000021001 0.000010044 -0.000000909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000230 -0.000000023 -0.000002126</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="3.97877887"
                        y3="0.00003562"
                        z3="-0.26006913"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.53855181"
                        y3="-1.28914062"
                        z3="0.37366448"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.53853822"
                        y3="1.2903558"
                        z3="0.37133801"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.37766446"
                        y3="0.00004433"
                        z3="-0.07503907"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.71126657"
                        y3="-0.00138278"
                        z3="-1.35559601"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8131655"
                        y3="0.00148187"
                        z3="1.02362962"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.31094283"
                        y3="-0.00141828"
                        z3="-1.31919013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.41651153"
                        y3="0.00150284"
                        z3="1.10592789"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.87048606"
                        y3="0.0000599"
                        z3="-0.00955697"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58005745"
                        y3="1.22883689"
                        z3="0.02293142"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.58006223"
                        y3="-1.22869764"
                        z3="0.02355299"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.991325"
                        y3="1.22347862"
                        z3="0.08813171"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.9913284"
                        y3="-1.22330136"
                        z3="0.08878644"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.69871297"
                        y3="0.00009828"
                        z3="0.12125415"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.21087199"
                        y3="-0.00093322"
                        z3="-1.34035348"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.36585586"
                        y3="-1.32570563"
                        z3="1.46386244"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.62993498"
                        y3="-1.31651506"
                        z3="0.21486178"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.10612075"
                        y3="-2.19446975"
                        z3="-0.08552362"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.10602192"
                        y3="2.19485028"
                        z3="-0.0894126"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.62990473"
                        y3="1.31750482"
                        z3="0.21237888"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.36595779"
                        y3="1.32884046"
                        z3="1.46148835"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.27169476"
                        y3="-0.00247172"
                        z3="-2.29309324"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.44797914"
                        y3="0.00257387"
                        z3="1.91083875"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.24588792"
                        y3="-0.00256999"
                        z3="-2.25950639"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.05861851"
                        y3="0.00264943"
                        z3="2.09004029"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.03824396"
                        y3="2.18106101"
                        z3="-0.00239384"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.03825025"
                        y3="-2.18093611"
                        z3="-0.00126003"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.53485354"
                        y3="2.17342881"
                        z3="0.11291603"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.53485726"
                        y3="-2.1732371"
                        z3="0.11410942"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.79216297"
                        y3="0.00011367"
                        z3="0.17186565"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,11,12,8,9,6,7,2,10,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:31NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1;s1;s5s6;s5s7;s5;s10;s10;s11;s12;s13s14;s2;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184719</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H16N)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="2.44851"
                        y3="0.00006"
                        z3="-0.19569"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.97878"
                        y3="0.00004"
                        z3="-0.26007"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.53855"
                        y3="-1.28914"
                        z3="0.37366"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.53854"
                        y3="1.29036"
                        z3="0.37134"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.37766"
                        y3="0.00004"
                        z3="-0.07504"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.71127"
                        y3="-0.00138"
                        z3="-1.3556"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.81317"
                        y3="0.00148"
                        z3="1.02363"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.31094"
                        y3="-0.00142"
                        z3="-1.31919"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.41651"
                        y3="0.0015"
                        z3="1.10593"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.87049"
                        y3="0.00006"
                        z3="-0.00956"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.58006"
                        y3="1.22884"
                        z3="0.02293"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.58006"
                        y3="-1.2287"
                        z3="0.02355"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.99133"
                        y3="1.22348"
                        z3="0.08813"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.99133"
                        y3="-1.2233"
                        z3="0.08879"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.69871"
                        y3="0.0001"
                        z3="0.12125"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.21087"
                        y3="-0.00093"
                        z3="-1.34035"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.36586"
                        y3="-1.32571"
                        z3="1.46386"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.62994"
                        y3="-1.31652"
                        z3="0.21486"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.10612"
                        y3="-2.19447"
                        z3="-0.08552"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.10602"
                        y3="2.19485"
                        z3="-0.08941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.6299"
                        y3="1.31751"
                        z3="0.21238"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.36596"
                        y3="1.32884"
                        z3="1.46149"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2717"
                        y3="-0.00247"
                        z3="-2.29309"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.44798"
                        y3="0.00257"
                        z3="1.91084"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.24589"
                        y3="-0.00257"
                        z3="-2.25951"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.05862"
                        y3="0.00265"
                        z3="2.09004"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.03824"
                        y3="2.18106"
                        z3="-0.00239"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.03825"
                        y3="-2.18094"
                        z3="-0.00126"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.53485"
                        y3="2.17343"
                        z3="0.11292"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.53486"
                        y3="-2.17324"
                        z3="0.11411"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.79216"
                        y3="0.00011"
                        z3="0.17187"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C 14 H 16 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,11,12,8,9,6,7,2,10,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:31NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1;s1;s5s6;s5s7;s5;s10;s10;s11;s12;s13s14;s2;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;/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-27871.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=000184719-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000184719</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000556 0.000079 0.007786 0.002017</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.133956e-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">896.2528165793</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="2.448513"
                                 y3="0.000062"
                                 z3="-0.195686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.978779"
                                 y3="0.000036"
                                 z3="-0.260069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.538552"
                                 y3="-1.289141"
                                 z3="0.373664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.538538"
                                 y3="1.290356"
                                 z3="0.371338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.377664"
                                 y3="0.000044"
                                 z3="-0.075039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.711267"
                                 y3="-0.001383"
                                 z3="-1.355596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.813166"
                                 y3="0.001482"
                                 z3="1.02363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.310943"
                                 y3="-0.001418"
                                 z3="-1.31919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.416512"
                                 y3="0.001503"
                                 z3="1.105928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.870486"
                                 y3="0.00006"
                                 z3="-0.009557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.580057"
                                 y3="1.228837"
                                 z3="0.022931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.580062"
                                 y3="-1.228698"
                                 z3="0.023553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.991325"
                                 y3="1.223479"
                                 z3="0.088132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.991328"
                                 y3="-1.223301"
                                 z3="0.088786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.698713"
                                 y3="0.000098"
                                 z3="0.121254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.210872"
                                 y3="-0.000933"
                                 z3="-1.340353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.365856"
                                 y3="-1.325706"
                                 z3="1.463862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.629935"
                                 y3="-1.316515"
                                 z3="0.214862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.106121"
                                 y3="-2.19447"
                                 z3="-0.085524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.106022"
                                 y3="2.19485"
                                 z3="-0.089413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.629905"
                                 y3="1.317505"
                                 z3="0.212379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.365958"
                                 y3="1.32884"
                                 z3="1.461488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.271695"
                                 y3="-0.002472"
                                 z3="-2.293093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.447979"
                                 y3="0.002574"
                                 z3="1.910839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.245888"
                                 y3="-0.00257"
                                 z3="-2.259506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.058619"
                                 y3="0.002649"
                                 z3="2.09004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.038244"
                                 y3="2.181061"
                                 z3="-0.002394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.03825"
                                 y3="-2.180936"
                                 z3="-0.00126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.534854"
                                 y3="2.173429"
                                 z3="0.112916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.534857"
                                 y3="-2.173237"
                                 z3="0.114109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.792163"
                                 y3="0.000114"
                                 z3="0.171866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,11,12,8,9,6,7,2,10,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:31NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1;s1;s5s6;s5s7;s5;s10;s10;s11;s12;s13s14;s2;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.531620 0.000000 2.520807 1.541733 0.000000 2.520829 1.541730 2.579498 0.000000 2.828751 4.360371 5.102207 5.102274 0.000000 1.374382 2.518292 3.555587 3.555890 2.450196 0.000000 1.374918 2.517492 3.084784 3.084531 2.450880 2.381409 0.000000 2.414843 3.817690 4.732511 4.732771 1.422003 1.400797 2.783072 0.000000 2.413137 3.815193 4.381003 4.380852 1.423166 2.781277 1.399077 2.427416 0.000000 4.323008 5.854627 6.548638 6.548705 1.494257 3.826327 3.825803 2.544361 2.544537 0.000000 5.181139 6.678950 7.558956 7.127381 2.523899 4.672177 4.669926 3.416533 3.414478 1.419309 0.000000 5.181166 6.678969 7.127475 7.559170 2.523903 4.671601 4.670541 3.415711 3.415316 1.419310 2.457535 0.000000 6.561160 8.070974 8.896830 8.534825 3.818634 6.008676 6.005044 4.689396 4.685954 2.450358 1.412784 2.830019 0.000000 6.561181 8.070989 8.534890 8.897018 3.818636 6.008237 6.005512 4.688809 4.686553 2.450358 2.830018 1.412783 2.446780 0.000000 7.154250 8.685866 9.330215 9.330279 4.325505 6.577912 6.574105 5.212632 5.209137 2.831251 2.451157 2.451156 1.413561 1.413560 0.000000 2.101469 1.104935 2.169034 2.169027 4.759799 2.499652 3.367108 3.899986 4.514584 6.225266 7.034742 7.034517 8.415212 8.415029 9.028677 0.000000 2.861462 2.208927 1.104397 2.840283 5.160117 4.092679 2.910577 5.093274 4.181736 6.543744 7.539740 7.094341 8.844968 8.470174 9.258875 3.105264 0.000000 3.467473 2.164528 1.103215 2.830443 6.156997 4.421750 4.118124 5.689857 5.450775 7.618402 8.597652 8.212695 9.951697 9.622541 10.412646 2.482577 1.777071 0.000000 2.752412 2.205116 1.103391 3.541147 4.992027 3.486838 3.363045 4.553546 4.455903 6.367226 7.512374 6.756453 8.790971 8.157342 9.076563 2.529263 1.795219 1.784109 0.000000 2.752403 2.205113 3.541146 1.103391 4.992076 3.487336 3.362576 4.553962 4.455569 6.367270 6.756438 7.512467 8.157335 8.791052 9.076600 2.529290 3.856746 3.839867 4.389322 0.000000 3.467482 2.164520 2.830489 1.103217 6.157045 4.421961 4.117954 5.690046 5.450666 7.618450 8.212626 8.597812 9.622492 9.951839 10.412695 2.482521 3.186000 2.634021 3.839874 1.784105 0.000000 2.861551 2.208933 2.840242 1.104397 5.160287 4.093023 2.910386 5.093614 4.181671 6.543918 7.094122 7.540282 8.470029 8.845449 9.259052 3.105263 2.654547 3.185846 3.856744 1.795225 1.777066 0.000000 2.104848 2.654681 3.729042 3.729500 3.455267 1.092237 3.348271 2.189300 3.872346 4.729927 5.515395 5.514529 6.811652 6.810964 7.376697 2.160584 4.500130 4.392530 3.611556 3.612366 4.392870 4.500579 0.000000 2.106527 2.656350 2.898608 2.898083 3.453690 3.348486 1.090930 3.872987 2.185118 4.726211 5.508998 5.509907 6.802757 6.803479 7.367349 3.698385 2.375367 3.839424 3.400280 3.399439 3.839071 2.374772 4.207629 0.000000 3.393988 4.673924 5.610679 5.611036 2.188440 2.155809 3.875397 1.092820 3.430005 2.775175 3.489158 3.487709 4.587254 4.586173 5.049324 4.550555 6.073083 6.509550 5.335785 5.336392 6.509820 6.073514 2.517807 4.964748 0.000000 3.392678 4.671574 5.074313 5.074050 2.188461 3.873618 2.154254 3.429204 1.092807 2.773297 3.483407 3.484861 4.578672 4.579757 5.040496 5.476875 4.661824 6.133199 5.187048 5.186521 6.133006 4.661624 4.964096 2.512996 4.353579 0.000000 4.992505 6.405297 7.445668 6.647337 2.742196 4.544563 4.542758 3.466388 3.464777 2.187455 1.095871 3.452636 2.177081 3.925880 3.442381 6.752976 7.447135 8.430967 7.543567 6.144898 7.719609 6.624427 5.347027 5.341579 3.615984 3.611464 0.000000 4.992554 6.405331 6.647570 7.445995 2.742200 4.543518 4.543870 3.464960 3.466232 2.187454 3.452636 1.095871 3.925880 2.177082 3.442380 6.752563 6.624996 7.719779 6.144964 7.543696 8.431212 7.447955 5.345449 5.343228 3.613518 3.613934 4.361997 0.000000 7.320258 8.794584 9.715147 9.119926 4.694801 6.774981 6.770828 5.501149 5.497214 3.440551 2.172920 3.924750 1.094734 3.440026 2.179515 9.128393 9.658760 10.747699 9.684233 8.643271 10.201217 9.041926 7.540062 7.530279 5.362703 5.353315 2.499283 5.020614 0.000000 7.320291 8.794608 9.120074 9.715407 4.694804 6.774293 6.771560 5.500266 5.498114 3.440550 3.924750 2.172919 3.440026 1.094734 2.179515 9.128096 9.042280 10.201329 8.643310 9.684338 10.747899 9.659424 7.538965 7.531427 5.361073 5.354950 5.020614 2.499283 4.346666 0.000000 8.248869 9.780484 10.412808 10.412872 5.420126 7.657324 7.652877 6.282607 6.278544 3.925871 3.442320 3.442320 2.178681 2.178682 1.094621 10.116695 10.325328 11.497812 10.141917 10.141952 11.497861 10.325505 8.432190 8.421637 6.055802 6.045901 4.344975 4.344976 2.511493 2.511495 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16N(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.275725"
                                 y3="-0.000371"
                                 z3="0.22435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.805548"
                                 y3="-0.000522"
                                 z3="0.298516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.369308"
                                 y3="-1.2892"
                                 z3="-0.332693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.369386"
                                 y3="1.290294"
                                 z3="-0.328231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.549623"
                                 y3="-0.000157"
                                 z3="0.085635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.531078"
                                 y3="-0.002742"
                                 z3="1.37952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.648187"
                                 y3="0.002088"
                                 z3="-0.999002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.131015"
                                 y3="-0.002681"
                                 z3="1.334162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.252088"
                                 y3="0.002243"
                                 z3="-1.090229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.041995"
                                 y3="-0.000017"
                                 z3="0.010609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.751293"
                                 y3="1.22882"
                                 z3="-0.025397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.751396"
                                 y3="-1.228714"
                                 z3="-0.028055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.162116"
                                 y3="1.223582"
                                 z3="-0.099625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.162216"
                                 y3="-1.223197"
                                 z3="-0.102305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.869328"
                                 y3="0.000262"
                                 z3="-0.138282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.030729"
                                 y3="-0.002396"
                                 z3="1.38026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.203585"
                                 y3="-1.324854"
                                 z3="-1.424003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.459652"
                                 y3="-1.316757"
                                 z3="-0.166939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.933912"
                                 y3="-2.194889"
                                 z3="0.122971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.933971"
                                 y3="2.194427"
                                 z3="0.130495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.459716"
                                 y3="1.31726"
                                 z3="-0.162274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.203782"
                                 y3="1.329689"
                                 z3="-1.419429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.0855"
                                 y3="-0.004634"
                                 z3="2.32058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.28866"
                                 y3="0.003885"
                                 z3="-1.882133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.431817"
                                 y3="-0.004586"
                                 z3="2.270897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.216741"
                                 y3="0.004226"
                                 z3="-2.077357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.209614"
                                 y3="2.180997"
                                 z3="0.00418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.209794"
                                 y3="-2.180997"
                                 z3="-0.000567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.705436"
                                 y3="2.173578"
                                 z3="-0.127096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.705612"
                                 y3="-2.173086"
                                 z3="-0.13189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.962432"
                                 y3="0.000371"
                                 z3="-0.195884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 16 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.15649999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,11,12,8,9,6,7,2,10,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:31NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1;s1;s5s6;s5s7;s5;s10;s10;s11;s12;s13s14;s2;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0375569 0.2472196 0.2415644</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= 7503 NPrTT= 38038 LenC2= 6760 LenP2D= 22544.</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= 182 RedAO= T EigKep= 1.17D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-596.571094211694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.590051228084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018957016390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.657925235492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067874007407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.662617998724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004692763232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.751647177269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089029178545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.760997465846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009350288577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.803369647974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042372182128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804067178662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000697530687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804200705216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133526554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804232656605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031951389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804235600842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002944237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804194792805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040808038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804194753462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804195146472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000393010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804195206414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804195243486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804195245452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804195245549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-596.804195245566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-596.804195246</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.936483344620e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.161047100230e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.074341753943e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141854155.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120472 IEndB=      120472 NGot=   939524096 MDV=   800734094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734094 LenY=   800700529</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523600 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=141742832.</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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 7.12D-15 1.04D-09 XBig12= 3.86D+02 8.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 7.12D-15 1.04D-09 XBig12= 6.44D+01 1.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 7.12D-15 1.04D-09 XBig12= 2.54D-01 8.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 7.12D-15 1.04D-09 XBig12= 6.64D-05 9.65D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.12D-15 1.04D-09 XBig12= 2.14D-08 1.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.12D-15 1.04D-09 XBig12= 1.41D-12 1.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.12D-15 1.04D-09 XBig12= 5.64D-16 2.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 436 with 96 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 153.03 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">230.005 0.001 120.688 -1.734 -0.014 108.393</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">371.954 0.005 225.882 -5.823 -0.079 214.420</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">PT1590.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-11T14:42:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-14.25802 -10.13006 -10.12861 -10.11141 -10.10305 -10.08691 -10.08689 -10.04267 -10.03235 -10.03234 -10.02378 -10.02376 -10.01466 -10.01465 -10.01230 -1.09527 -0.93712 -0.89207 -0.88655 -0.86562 -0.80357 -0.78696 -0.76927 -0.76871 -0.74513 -0.70706 -0.66568 -0.65885 -0.63203 -0.62110 -0.59624 -0.58374 -0.57329 -0.57023 -0.55355 -0.54374 -0.52194 -0.51659 -0.50203 -0.49993 -0.48800 -0.48488 -0.48127 -0.47493 -0.45760 -0.45339 -0.43460 -0.43048 -0.42022 -0.41661 -0.40863 -0.33848 -0.33760</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.25362 -0.22385 -0.15296 -0.14751 -0.09996 -0.08671 -0.06251 -0.05615 -0.04085 -0.03165 -0.02240 -0.01563 -0.01403 -0.00936 0.00127 0.01437 0.02207 0.03196 0.03225 0.03543 0.03968 0.04251 0.04907 0.04947 0.05381 0.06906 0.07408 0.07781 0.09184 0.10286 0.11220 0.11684 0.12815 0.12921 0.14017 0.14599 0.15025 0.15469 0.16519 0.17331 0.17730 0.17750 0.19080 0.19573 0.19851 0.20864 0.21521 0.22282 0.22893 0.24232 0.24463 0.24826 0.26569 0.26854 0.27194 0.28059 0.28436 0.29434 0.30374 0.31148 0.31371 0.32277 0.32606 0.35766 0.36339 0.37841 0.38912 0.39659 0.40723 0.41641 0.43252 0.45341 0.48716 0.49695 0.50471 0.50921 0.52232 0.52343 0.53887 0.55962 0.62854 0.67722 0.67867 0.68195 0.71208 0.77140 0.79198 0.80652 0.81261 0.81407 0.82981 0.84348 0.85401 0.86450 0.87879 0.91693 0.91930 0.94901 0.96063 0.96545 0.98461 1.00748 1.01951 1.04107 1.05474 1.07860 1.08841 1.13870 1.15806 1.19370 1.20445 1.22600 1.34768 1.39711 22.13696 22.29372 22.32219 22.35617 22.40098 22.44026 22.47754 22.47826 22.48124 22.50703 22.53844 22.55515 22.56952 22.66317 31.28130</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="31">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.068087 -0.074423 -0.643111 -0.643143 0.272953 -0.147560 -0.098147 -0.298280 -0.321715 0.296206 -0.372903 -0.372908 -0.204180 -0.204177 -0.219622 0.226832 0.224619 0.260996 0.244469 0.244474 0.261004 0.224603 0.283217 0.292871 0.291127 0.290377 0.247693 0.247694 0.251898 0.251898 0.255320</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.068087 0.152409 0.086973 0.086938 0.272953 0.135658 0.194724 -0.007153 -0.031338 0.296206 -0.125210 -0.125213 0.047719 0.047721 0.035698</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.40341888e+00 -3.56616175e-04 1.98143368e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.30004801e+02 1.48555325e-03 1.20688217e+02 -1.73373704e+00 -1.39902742e-02 1.08392502e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-84.9889 -6.7779 -0.0005 -0.0003 0.0004 3.8767 9.0535 27.1543 49.1912</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">-84.9850 26.5621 49.0298 71.3976 129.3430 200.8543 219.2051 236.9368 252.0696 267.5344 314.2045 339.2549 382.8431 395.4269 434.9613 477.6775 531.1434 572.1902 573.1160 613.7611 655.2241 670.4354 705.3831 751.4279 764.5989 772.7580 849.9356 855.8009 858.2516 887.4105 925.1617 927.4304 947.4760 975.2239 978.6839 984.5628 985.4879 1004.3049 1009.4200 1040.6178 1045.3642 1068.5320 1085.3538 1108.0379 1140.4409 1144.5351 1182.7237 1182.7504 1194.4297 1221.6997 1293.2823 1301.7543 1309.3676 1312.0352 1315.5340 1369.2043 1393.9916 1395.2039 1414.1488 1428.7873 1448.6858 1461.3276 1468.5766 1469.3254 1482.3449 1483.1678 1504.6821 1540.5936 1582.3718 1604.5946 1626.9152 2999.0811 3000.7591 3039.4897 3096.2641 3103.8720 3105.7649 3109.5375 3136.3627 3136.6669 3152.3920 3163.0258 3178.6708 3180.5896 3182.8913 3198.0773 3208.5800</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.7917 2.9843 3.6027 4.4878 3.6110 3.4464 1.0778 2.9670 1.2033 3.6528 3.6039 2.7624 2.7958 2.7313 3.9568 3.2192 3.5245 2.7789 3.1594 5.8266 6.4823 4.4710 1.8546 3.8799 1.7843 5.2615 1.2420 1.3239 1.4651 2.5944 1.3541 1.1944 1.4180 1.3576 1.3822 1.3797 6.2284 5.5346 1.3325 2.1626 2.8731 1.6722 1.6267 2.0753 2.2375 2.2004 1.0533 1.8651 1.1174 1.1752 2.1758 2.5368 1.4718 1.3377 1.3861 6.4054 1.9116 1.1877 1.2216 2.1716 2.3540 1.0455 1.0466 1.9318 1.0905 1.0557 2.5161 5.9439 5.8114 6.0154 5.5879 1.0365 1.0372 1.0868 1.1006 1.0998 1.1007 1.1001 1.0878 1.0893 1.0914 1.0963 1.1017 1.0907 1.0922 1.0988 1.0986</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0161 0.0012 0.0051 0.0135 0.0356 0.0819 0.0305 0.0981 0.0450 0.1540 0.2096 0.1873 0.2414 0.2516 0.4411 0.4328 0.5858 0.5361 0.6114 1.2932 1.6397 1.1841 0.5437 1.2908 0.6146 1.8512 0.5286 0.5713 0.6358 1.2038 0.6829 0.6053 0.7500 0.7607 0.7800 0.7880 3.5639 3.2890 0.7999 1.3798 1.8499 1.1249 1.1291 1.5012 1.7146 1.6983 0.8681 1.5373 0.9392 1.0335 2.1442 2.5328 1.4867 1.3568 1.4133 7.0751 2.1886 1.3621 1.4394 2.6120 2.9107 1.3154 1.3299 2.4573 1.4119 1.3683 3.3564 8.3119 8.5733 9.1253 8.7142 5.4926 5.5028 5.9157 6.2166 6.2429 6.2553 6.2671 6.3043 6.3143 6.3904 6.4621 6.5588 6.5006 6.5192 6.6211 6.6640</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.0007 0.0468 0.0884 0.3233 0.1831 1.3190 0.1308 1.9012 0.6123 0.3736 0.3911 0.6203 0.0033 0.0062 0.1430 1.5919 15.9188 30.8157 0.1106 2.0975 0.5065 5.7593 49.6102 0.1344 54.4308 1.5665 0.0069 10.4190 40.0111 1.2129 1.0682 2.8939 0.2241 0.0396 0.0001 0.0017 9.8946 15.6384 0.0978 0.1964 10.7257 5.0433 6.1423 23.3753 6.2369 104.6288 0.0253 4.2465 1.0441 0.8905 16.8779 0.2671 1.2020 0.5905 1.4032 0.0001 0.9608 24.0282 11.5390 13.4234 33.2587 0.0912 8.0171 27.3726 36.6398 17.4507 27.3151 11.0378 2.2694 0.0009 131.3055 6.3541 2.9671 3.8135 2.7608 29.5311 9.2739 13.2041 1.5752 2.3621 2.4009 13.1255 9.1281 0.1703 0.4500 1.6857 0.4728</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="31">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="31">14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">198.12827</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">885.73784 7300.15550 7471.05567</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 0.00264 0.0 1.0 4.0E-5 -0.00264 -4.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.09779 0.01186 0.01159</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.03756 0.24722 0.24156</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">689102.2</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="86">38.22 70.54 102.73 186.10 288.98 315.39 340.90 362.67 384.92 452.07 488.11 550.83 568.93 625.81 687.27 764.20 823.25 824.59 883.06 942.72 964.61 1014.89 1081.14 1100.09 1111.83 1222.87 1231.31 1234.83 1276.78 1331.10 1334.36 1363.20 1403.13 1408.11 1416.56 1417.90 1444.97 1452.33 1497.22 1504.04 1537.38 1561.58 1594.22 1640.84 1646.73 1701.67 1701.71 1718.52 1757.75 1860.74 1872.93 1883.89 1887.72 1892.76 1969.98 2005.64 2007.38 2034.64 2055.70 2084.33 2102.52 2112.95 2114.03 2132.76 2133.94 2164.90 2216.57 2276.68 2308.65 2340.77 4315.00 4317.42 4373.14 4454.83 4465.77 4468.50 4473.93 4512.52 4512.96 4535.58 4550.88 4573.39 4576.15 4579.47 4601.31 4616.43</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.262465</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.275327</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.276271</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.222258</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-596.541730</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-596.528868</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-596.527924</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-596.581937</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">172.770</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">51.625</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">113.680</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.756</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.246</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">170.993</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">45.663</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">39.678</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.071</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.856</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.114</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.956</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.125</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.966</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.826</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.716</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.673</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.733</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.612</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.340</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.216</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.507</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.028</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.762</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.480</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.980</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.394</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.843</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.834</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.300</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.716</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.886</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.181</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.585</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.091</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.500</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.089</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.498</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.003</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.427</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.311863e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.493964</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">42.583927</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.114349e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.058233</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">9.344428</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.109616e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.039875</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.512496</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.248803e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.395856</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.727003</scalar>
                     </list>
                  </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">-6.1089 -0.0009 0.5036</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1296</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-28.0390 -80.0000 -78.2119</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0021 -1.4928 -0.0136</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">34.0447 -17.9164 -16.1283 0.0021 -1.4928 -0.0136</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-60.0497 0.0026 6.1950 8.5947 0.0039 -3.2081 -36.8582 -0.0130 -0.4690 0.0580</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3839.1204 -465.0784 -307.3948 0.0517 -40.4691 0.0136 0.1117 0.1329 -0.1979 -835.1533 -962.6595 -161.0551 0.1535 -2.8278 -0.0040</array>
                  </list>
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                        x3="-4.698713"
                        y3="0.000098"
                        z3="0.121254"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.210872"
                        y3="-0.000933"
                        z3="-1.340353"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.365856"
                        y3="-1.325706"
                        z3="1.463862"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.629935"
                        y3="-1.316515"
                        z3="0.214862"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.106121"
                        y3="-2.19447"
                        z3="-0.085524"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.106022"
                        y3="2.19485"
                        z3="-0.089413"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.629905"
                        y3="1.317505"
                        z3="0.212379"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.365958"
                        y3="1.32884"
                        z3="1.461488"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.271695"
                        y3="-0.002472"
                        z3="-2.293093"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.447979"
                        y3="0.002574"
                        z3="1.910839"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.245888"
                        y3="-0.00257"
                        z3="-2.259506"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.058619"
                        y3="0.002649"
                        z3="2.09004"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.038244"
                        y3="2.181061"
                        z3="-0.002394"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.03825"
                        y3="-2.180936"
                        z3="-0.00126"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.534854"
                        y3="2.173429"
                        z3="0.112916"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.534857"
                        y3="-2.173237"
                        z3="0.114109"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.792163"
                        y3="0.000114"
                        z3="0.171866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.15649999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:3,4,15,13,14,11,12,8,9,6,7,2,10,5,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:31NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s1;s1;s5s6;s5s7;s5;s10;s10;s11;s12;s13s14;s2;s3;s3;s3;s4;s4;s4;s6;s7;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
