<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050106</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.5631"
                        y3="-0.9089"
                        z3="-0.2985"/>
                  <atom elementType="C" id="a2" x3="0.2010" y3="0.6850" z3="0.0949"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.4820"
                        y3="-0.1142"
                        z3="0.3177"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2602"
                        y3="-0.6340"
                        z3="-0.0981"/>
                  <atom elementType="C" id="a5" x3="1.5681" y3="0.9357" z3="0.3014"/>
                  <atom elementType="C" id="a6" x3="3.9313" y3="0.1559" z3="0.5375"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.4394"
                        y3="0.1216"
                        z3="-0.3118"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.0347"
                        y3="-1.4159"
                        z3="0.1284"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7404"
                        y3="1.7229"
                        z3="0.0737"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6753"
                        y3="-1.6647"
                        z3="-0.0770"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.8734"
                        y3="-0.2266"
                        z3="-0.5360"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0835"
                        y3="1.4428"
                        z3="-0.1326"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.6819"
                        y3="0.4008"
                        z3="-0.7693"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.6143"
                        y3="-0.5004"
                        z3="0.7697"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.9166"
                        y3="1.9565"
                        z3="0.4479"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.0549"
                        y3="1.0248"
                        z3="1.1961"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.3926"
                        y3="-0.6857"
                        z3="1.0693"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7313"
                        y3="-2.2501"
                        z3="0.1358"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.4320"
                        y3="2.7558"
                        z3="0.2184"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3502"
                        y3="-2.6932"
                        z3="-0.2233"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.3788"
                        y3="0.5756"
                        z3="-1.0872"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9327"
                        y3="-1.1175"
                        z3="-1.1735"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.8153"
                        y3="2.2430"
                        z3="-0.1479"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.6161"
                        y3="-0.4683"
                        z3="-1.4326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.7399"
                        y3="0.5948"
                        z3="-0.5664"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2736"
                        y3="1.2648"
                        z3="-1.3044"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.1523"
                        y3="-1.3273"
                        z3="1.3197"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6560"
                        y3="-0.7666"
                        z3="0.5650"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.6089"
                        y3="0.3808"
                        z3="1.4201"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 15 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.14579999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15N/c1-3-10-5-8-13-11(9-10)6-7-12(4-2)14-13/h5-9H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,6,11,8,9,12,10,5,3,2,7,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:29N2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3;s1;s3;s2;s4s8;s7;s7s9;s6;s11;s5;s6;s6;s8;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/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-2238.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=000050106.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050106</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 7 4 5 9 5 6 8 10 15 13 16 17 11 12 10 18 12 19 20 14 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3466 1.3528 1.4106 1.4052 1.4014 1.392 1.4905 1.3894 1.3921 1.0886 1.5268 1.0973 1.0972 1.4926 1.38 1.3972 1.0868 1.3874 1.0876 1.0885 1.526 1.0967 1.0971 1.0845 1.0953 1.0946 1.0952 1.0953 1.0945 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">4 4 4 5 5 5 6 1 1 2 2 2 3 3 3 3 13 13 16 1 1 11 3 3 10 2 2 12 4 4 8 7 7 7 14 14 21 7 7 9 6 6 6 24 24 25 11 11 11 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">7 5 9 9 6 8 8 2 10 10 3 15 15 13 16 17 16 17 17 11 12 12 10 18 18 12 19 19 8 20 20 14 21 22 21 22 22 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">118.2108 120.3343 118.0882 121.5775 120.2257 119.5821 120.1922 121.8441 120.087 118.0689 120.3909 119.9053 119.7037 112.3872 109.97 109.9543 109.3498 109.3407 105.6117 116.4946 124.1235 119.3819 120.0076 120.7869 119.2055 120.2005 120.7211 119.0783 121.6161 119.7899 118.594 112.3202 110.3403 109.1868 109.7265 108.9802 106.0829 117.533 122.0443 120.4226 111.194 110.1788 111.1884 108.1169 107.9203 108.1242 111.1191 110.2249 111.1833 108.1648 107.8866 108.1462</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">7 7 4 4 5 5 9 9 4 4 9 9 4 4 5 5 6 6 8 8 5 5 5 8 8 8 5 5 6 6 1 1 2 2 3 3 3 16 16 16 17 17 17 1 1 1 12 12 12 1 1 11 11 3 3 18 18 2 2 19 19 7 7 7 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">4 4 7 7 4 4 4 4 5 5 5 5 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">2 10 11 12 1 10 1 10 3 15 3 15 12 19 12 19 2 15 2 15 13 16 17 13 16 17 10 18 10 18 8 20 8 20 24 25 26 24 25 26 24 25 26 14 21 22 14 21 22 9 23 9 23 4 20 4 20 7 23 7 23 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-0.0024 -179.9983 -179.9608 0.0047 -179.9998 -0.0039 0.0024 179.9983 0.0047 179.8953 -179.9976 -0.107 -0.0045 179.9659 179.9978 -0.0318 -179.9802 0.129 -0.0106 -179.9015 -90.0019 32.0674 147.9515 90.0287 -147.902 -32.0179 0.0158 179.901 179.9854 -0.1294 -179.9947 0.0191 0.0093 -179.9769 -60.1416 -179.998 60.1401 177.4378 57.5814 -62.2805 62.2525 -57.6038 -177.4657 89.9992 -147.227 -31.0065 -89.9681 32.8057 149.0262 -0.0068 -179.887 179.9578 0.0776 -0.0154 179.9709 -179.9025 0.0839 0.0065 179.8887 -179.9644 -0.0821 -59.237 -179.1353 60.9481 177.6438 57.7455 -62.171 61.8873 -58.011 -177.9275</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6555 NPrTT= 33235 LenC2= 6015 LenP2D= 20383.</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= 170 RedAO= T EigKep= 5.12D-04 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 162</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="81">0.00158 0.00404 0.00421 0.00492 0.01788 0.01903 0.02027 0.02070 0.02087 0.02132 0.02146 0.02158 0.02176 0.02181 0.02268 0.02316 0.02342 0.02625 0.04322 0.04463 0.05475 0.05550 0.05557 0.05566 0.05592 0.05655 0.09216 0.09376 0.12444 0.12785 0.13019 0.15891 0.15998 0.16000 0.16000 0.16001 0.16006 0.16017 0.16039 0.16160 0.16320 0.20512 0.22108 0.22350 0.22717 0.23362 0.23731 0.24208 0.24765 0.25350 0.25708 0.29740 0.30064 0.33428 0.33893 0.33985 0.34010 0.34065 0.34102 0.34211 0.34222 0.34243 0.34286 0.34303 0.34735 0.34987 0.35028 0.35112 0.35274 0.35976 0.38048 0.41849 0.43480 0.44339 0.45531 0.45682 0.47152 0.47505 0.49109 0.52192 0.54765</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.90524743D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00226957 0.00000287 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000206 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">2.62598 2.55457 2.73737 2.70562 2.70867 2.64570 2.87564 2.71866 2.70585 2.07540 2.93356 2.09070 2.09380 2.86934 2.72118 2.63627 2.07366 2.63484 2.07251 2.06831 2.93397 2.09173 2.08625 2.06977 2.08858 2.08892 2.08783 2.08685 2.08850 2.08961 2.06763 2.08510 2.04376 2.15432 2.12414 2.06885 2.08996 2.14300 2.07021 2.06998 2.11835 2.07377 2.09107 1.96402 1.91686 1.91393 1.90447 1.89900 1.86270 2.04511 2.13324 2.10434 2.12196 2.07221 2.08899 2.08665 2.08705 2.10947 2.10212 2.05325 2.12780 1.94999 1.91938 1.89030 1.91027 1.90693 1.88574 2.09209 2.07922 2.11187 1.93942 1.93456 1.93409 1.88511 1.87846 1.89015 1.92427 1.93202 1.94316 1.89087 1.88563 1.88625 -0.00013 3.14153 -3.10783 0.00034 3.14125 -0.00040 -0.00008 3.14145 0.00321 -3.13796 -3.13866 0.00335 0.00008 -3.13762 -3.14124 0.00424 3.11416 -0.02785 -0.00398 3.13720 -1.82612 0.29916 2.34084 1.29174 -2.86616 -0.82448 0.00201 -3.13207 -3.11660 0.03251 3.14001 -0.00657 -0.00152 3.13508 -1.02735 -3.12370 1.06033 3.12353 1.02719 -1.07198 1.09738 -0.99897 -3.09813 1.59475 -2.56351 -0.50638 -1.51401 0.61092 2.66805 -0.00034 3.13767 3.10672 -0.03846 0.00074 -3.13564 3.13475 -0.00163 0.00012 -3.13782 3.13776 -0.00018 -1.03259 -3.12458 1.06003 3.12042 1.02843 -1.07015 1.05878 -1.03321 -3.13178</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">0.00002 -0.00002 -0.00009 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">-0.00008 0.00007 0.00014 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00005 0.00002 -0.00006 0.00000 0.00004 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00008 0.00010 0.00001 -0.00003 0.00002 0.00003 0.00003 -0.00006 0.00006 -0.00005 -0.00001 0.00004 -0.00009 -0.00004 0.00007 0.00000 0.00002 0.00000 -0.00006 0.00006 0.00002 0.00002 -0.00004 0.00003 0.00003 -0.00006 0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00014 -0.00004 0.00005 0.00008 0.00005 0.00000 -0.00005 0.00005 -0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00006 0.00006 0.00001 0.00002 0.00005 0.00002 0.00004 -0.00007 -0.00002 -0.00006 -0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00012 0.00007 0.00004 -0.00001 -0.00229 -0.00223 -0.00228 -0.00221 -0.00215 -0.00220 0.00002 0.00004 -0.00006 -0.00003 0.00003 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00004 -0.00004 -0.00003 -0.00003 0.00169 0.00167 0.00169 0.00174 0.00172 0.00174 0.00002 0.00001 -0.00003 -0.00004 -0.00003 0.00001 -0.00006 -0.00002 -0.00004 -0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00015 -0.00014 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">0.00001 -0.00005 -0.00014 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00005 -0.00002 0.00010 -0.00003 -0.00004 -0.00004 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00007 -0.00009 -0.00010 0.00004 0.00007 -0.00001 -0.00003 0.00004 -0.00005 0.00010 -0.00005 0.00001 0.00007 0.00012 -0.00011 -0.00004 -0.00006 0.00007 0.00005 -0.00012 -0.00005 0.00005 -0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00004 0.00005 0.00007 0.00001 0.00001 -0.00002 0.00003 -0.00011 -0.00004 0.00003 0.00001 -0.00008 0.00008 0.00000 -0.00002 0.00005 -0.00003 0.00007 -0.00002 0.00006 -0.00005 -0.00003 -0.00004 -0.00017 -0.00014 -0.00026 -0.00005 0.00022 0.00020 0.00025 0.00023 -0.00004 -0.00014 -0.00008 -0.00018 -0.00013 -0.00005 -0.00009 -0.00002 -0.00006 0.00004 -0.00017 -0.00007 -0.00024 -0.00032 -0.00028 -0.00012 -0.00020 -0.00016 0.00024 0.00012 0.00013 0.00002 -0.00016 -0.00005 -0.00013 -0.00003 -0.00034 -0.00031 -0.00033 -0.00036 -0.00033 -0.00035 -0.00021 -0.00018 -0.00020 0.00282 0.00285 0.00274 0.00262 0.00264 0.00253 0.00017 0.00002 0.00039 0.00024 -0.00008 -0.00019 0.00003 -0.00007 -0.00007 0.00008 -0.00015 0.00000 -0.00023 -0.00020 -0.00018 -0.00028 -0.00025 -0.00023 -0.00015 -0.00012 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">-0.00007 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00001 0.00009 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00005 -0.00002 0.00007 -0.00004 -0.00004 -0.00003 0.00007 -0.00001 -0.00006 -0.00003 0.00008 -0.00005 -0.00001 0.00003 -0.00002 0.00003 -0.00006 0.00002 0.00011 0.00002 -0.00012 -0.00006 0.00008 -0.00002 0.00001 0.00003 -0.00004 -0.00003 0.00005 0.00001 -0.00005 0.00003 -0.00002 0.00008 -0.00003 0.00009 -0.00006 -0.00004 -0.00005 -0.00020 -0.00020 -0.00020 -0.00003 0.00024 0.00025 0.00027 0.00027 -0.00011 -0.00016 -0.00014 -0.00019 -0.00010 -0.00008 -0.00008 -0.00006 0.00006 0.00011 -0.00013 -0.00008 -0.00252 -0.00255 -0.00256 -0.00233 -0.00236 -0.00237 0.00025 0.00016 0.00007 -0.00002 -0.00013 -0.00007 -0.00013 -0.00007 -0.00036 -0.00031 -0.00033 -0.00034 -0.00029 -0.00031 -0.00026 -0.00021 -0.00023 0.00451 0.00452 0.00443 0.00435 0.00436 0.00427 0.00019 0.00003 0.00036 0.00020 -0.00012 -0.00018 -0.00003 -0.00009 -0.00011 0.00005 -0.00013 0.00003 -0.00027 -0.00023 -0.00021 -0.00032 -0.00028 -0.00026 -0.00030 -0.00026 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">2.62590 2.55459 2.73736 2.70561 2.70864 2.64569 2.87567 2.71867 2.70586 2.07539 2.93360 2.09067 2.09380 2.86932 2.72114 2.63627 2.07364 2.63486 2.07252 2.06832 2.93400 2.09175 2.08622 2.06976 2.08855 2.08892 2.08784 2.08685 2.08850 2.08960 2.06762 2.08511 2.04375 2.15433 2.12405 2.06886 2.09005 2.14303 2.07020 2.06996 2.11836 2.07382 2.09101 1.96408 1.91684 1.91400 1.90443 1.89896 1.86267 2.04518 2.13324 2.10428 2.12193 2.07229 2.08894 2.08664 2.08708 2.10945 2.10216 2.05319 2.12783 1.95010 1.91940 1.89018 1.91020 1.90700 1.88572 2.09210 2.07925 2.11183 1.93940 1.93461 1.93411 1.88506 1.87849 1.89013 1.92436 1.93200 1.94325 1.89081 1.88559 1.88620 -0.00033 3.14132 -3.10803 0.00030 3.14150 -0.00015 0.00019 -3.14146 0.00310 -3.13813 -3.13880 0.00316 -0.00003 -3.13770 -3.14132 0.00419 3.11422 -0.02775 -0.00411 3.13711 -1.82864 0.29662 2.33829 1.28941 -2.86852 -0.82685 0.00226 -3.13191 -3.11653 0.03249 3.13988 -0.00664 -0.00165 3.13501 -1.02771 -3.12401 1.05999 3.12319 1.02689 -1.07229 1.09712 -0.99918 -3.09836 1.59926 -2.55899 -0.50195 -1.50966 0.61528 2.67232 -0.00015 3.13770 3.10708 -0.03825 0.00063 -3.13582 3.13472 -0.00172 0.00001 -3.13777 3.13763 -0.00015 -1.03286 -3.12480 1.05982 3.12010 1.02815 -1.07040 1.05848 -1.03347 -3.13202</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">0.000086 0.000014 0.008390 0.002270</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.479161e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 7 4 5 9 5 6 8 10 15 13 16 17 11 12 10 18 12 19 20 14 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3896 1.3518 1.4486 1.4318 1.4334 1.4 1.5217 1.4387 1.4319 1.0983 1.5524 1.1064 1.108 1.5184 1.44 1.3951 1.0973 1.3943 1.0967 1.0945 1.5526 1.1069 1.104 1.0953 1.1052 1.1054 1.1048 1.1043 1.1052 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">4 4 4 5 5 5 6 1 1 2 2 2 3 3 3 3 13 13 16 1 1 11 3 3 10 2 2 12 4 4 8 7 7 7 14 14 21 7 7 9 6 6 6 24 24 25 11 11 11 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">7 5 9 9 6 8 8 2 10 10 3 15 15 13 16 17 16 17 17 11 12 12 10 18 18 12 19 19 8 20 20 14 21 22 21 22 22 9 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">118.4663 119.4677 117.0986 123.4337 121.7043 118.5365 119.7457 122.7848 118.6142 118.6009 121.3724 118.8181 119.8095 112.5303 109.8283 109.66 109.1182 108.8045 106.7249 117.1764 122.2259 120.5698 121.5794 118.7291 119.6901 119.5565 119.5792 120.864 120.4428 117.6424 121.9141 111.7262 109.9725 108.3061 109.4501 109.259 108.0449 119.8679 119.1303 121.0015 111.1207 110.8419 110.8155 108.0088 107.628 108.2975 110.2528 110.6968 111.3349 108.339 108.0386 108.0742</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">7 7 4 4 5 5 9 9 4 4 9 9 4 4 5 5 6 6 8 8 5 5 5 8 8 8 5 5 6 6 1 1 2 2 3 3 3 16 16 16 17 17 17 1 1 1 12 12 12 1 1 11 11 3 3 18 18 2 2 19 19 7 7 7 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">4 4 7 7 4 4 4 4 5 5 5 5 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">2 10 11 12 1 10 1 10 3 15 3 15 12 19 12 19 2 15 2 15 13 16 17 13 16 17 10 18 10 18 8 20 8 20 24 25 26 24 25 26 24 25 26 14 21 22 14 21 22 9 23 9 23 4 20 4 20 7 23 7 23 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-0.0073 179.9963 -178.0657 0.0194 179.9805 -0.023 -0.0047 -180.0082 0.184 -179.7921 -179.8318 0.192 0.0045 -179.7723 -179.9801 0.2432 178.4283 -1.5958 -0.2278 179.7481 -104.6289 17.1409 134.1205 74.0112 -164.219 -47.2394 0.1149 -179.4545 -178.5682 1.8624 179.9096 -0.3766 -0.0871 179.6268 -58.8626 -178.9746 60.7522 178.9654 58.8534 -61.4198 62.8752 -57.2368 -177.51 91.3724 -146.8782 -29.0133 -86.7462 35.0032 152.868 -0.0197 179.7751 178.0018 -2.2034 0.0426 -179.6588 179.6079 -0.0935 0.0069 -179.784 179.7807 -0.0102 -59.1632 -179.0251 60.7353 178.7867 58.9248 -61.3148 60.6636 -59.1983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.5631"
                                 y3="-0.9089"
                                 z3="-0.2985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="0.2010" y3="0.6850" z3="0.0949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.4820"
                                 y3="-0.1142"
                                 z3="0.3177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2602"
                                 y3="-0.6340"
                                 z3="-0.0981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.5681" y3="0.9357" z3="0.3014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.9313" y3="0.1559" z3="0.5375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.4394"
                                 y3="0.1216"
                                 z3="-0.3118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.0347"
                                 y3="-1.4159"
                                 z3="0.1284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.7404"
                                 y3="1.7229"
                                 z3="0.0737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.6753"
                                 y3="-1.6647"
                                 z3="-0.0770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.8734"
                                 y3="-0.2266"
                                 z3="-0.5360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0835"
                                 y3="1.4428"
                                 z3="-0.1326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.6819"
                                 y3="0.4008"
                                 z3="-0.7693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.6143"
                                 y3="-0.5004"
                                 z3="0.7697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.9166"
                                 y3="1.9565"
                                 z3="0.4479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.0549"
                                 y3="1.0248"
                                 z3="1.1961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.3926"
                                 y3="-0.6857"
                                 z3="1.0693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.7313"
                                 y3="-2.2501"
                                 z3="0.1358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.4320"
                                 y3="2.7558"
                                 z3="0.2184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.3502"
                                 y3="-2.6932"
                                 z3="-0.2233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.3788"
                                 y3="0.5756"
                                 z3="-1.0872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.9327"
                                 y3="-1.1175"
                                 z3="-1.1735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.8153"
                                 y3="2.2430"
                                 z3="-0.1479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.6161"
                                 y3="-0.4683"
                                 z3="-1.4326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.7399"
                                 y3="0.5948"
                                 z3="-0.5664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.2736"
                                 y3="1.2648"
                                 z3="-1.3044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.1523"
                                 y3="-1.3273"
                                 z3="1.3197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6560"
                                 y3="-0.7666"
                                 z3="0.5650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.6089"
                                 y3="0.3808"
                                 z3="1.4201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.14579999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N/c1-3-10-5-8-13-11(9-10)6-7-12(4-2)14-13/h5-9H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,6,11,8,9,12,10,5,3,2,7,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:29N2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3;s1;s3;s2;s4s8;s7;s7s9;s6;s11;s5;s6;s6;s8;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1630855 0.3407387 0.3088601</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="170">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="170">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="170">1.15969 0.83030 0.88510 0.74161 0.95885 1.13998 0.85086 -0.11402 0.25741 0.27403 1.17425 0.81378 0.76072 0.34724 0.94210 0.93174 0.78748 -0.15603 -0.21401 0.19178 1.17435 0.81390 0.75961 0.35997 0.92249 0.92972 0.75973 -0.15686 -0.28391 0.18633 1.17425 0.81376 0.76942 0.32939 0.90029 0.94557 0.79837 0.07574 0.08524 0.20772 1.17431 0.81389 0.74735 0.57635 0.92282 0.93806 0.78236 0.15997 0.23485 0.25531 1.17420 0.81419 0.72342 0.66763 0.87827 0.93768 0.88961 0.10890 0.22925 0.12948 1.17438 0.81395 0.77217 0.33435 0.92082 0.90673 0.75391 -0.13595 0.06832 0.20693 1.17435 0.81398 0.75241 0.54884 0.93504 0.93451 0.76564 0.15304 0.10582 0.24680 1.17436 0.81395 0.75654 0.53232 0.93907 0.94620 0.74173 0.02827 0.17544 0.23017 1.17435 0.81395 0.75489 0.53293 0.92809 0.94891 0.75525 0.01080 0.19332 0.22573 1.17420 0.81416 0.72584 0.65718 0.87440 0.94029 0.88985 0.10241 0.20501 0.12599 1.17430 0.81401 0.75265 0.50551 0.93964 0.93908 0.77911 0.12361 0.10373 0.24086 1.17423 0.81435 0.72889 0.66591 0.91218 0.92751 0.87933 0.20078 0.23621 0.14300 1.17423 0.81436 0.72911 0.66677 0.91267 0.92811 0.87886 0.20570 0.23386 0.14520 0.51999 0.23575 0.51833 0.26778 0.51805 0.26908 0.52020 0.23327 0.52078 0.23429 0.51666 0.22331 0.51859 0.27613 0.51402 0.25084 0.51919 0.22944 0.51456 0.26044 0.51574 0.26310 0.51461 0.26044 0.51301 0.24758 0.51573 0.26259 0.51550 0.26974</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1025 1.9152 0.3284</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2341</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.6087 -78.3879 -87.2014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3507 1.2989 0.2640</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7907 1.0114 -7.8021 -4.3507 1.2989 0.2640</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.3486 5.4553 -1.4583 6.4620 4.0804 0.6107 -2.1036 -1.1538 1.7664 2.0869</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3962.7373 -580.3456 -226.2608 -36.3570 69.5067 -45.1114 6.5474 25.5058 1.4016 -773.5323 -746.2735 -150.5182 1.3205 9.2486 -1.8478</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.592864"
                                 y3="-0.878011"
                                 z3="-0.378974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.189402"
                                 y3="0.784984"
                                 z3="0.137965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.519217"
                                 y3="-0.009077"
                                 z3="0.334381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.260353"
                                 y3="-0.56332"
                                 z3="-0.141505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.580541"
                                 y3="1.028971"
                                 z3="0.372747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.003953"
                                 y3="0.247028"
                                 z3="0.547934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.505825"
                                 y3="0.118433"
                                 z3="-0.347022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.057706"
                                 y3="-1.343084"
                                 z3="0.0566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.808106"
                                 y3="1.814008"
                                 z3="0.163022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.709338"
                                 y3="-1.616353"
                                 z3="-0.174503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.958669"
                                 y3="-0.264848"
                                 z3="-0.56577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.141667"
                                 y3="1.485167"
                                 z3="-0.076864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.813609"
                                 y3="0.190928"
                                 z3="-0.775388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.680286"
                                 y3="-0.571179"
                                 z3="0.774366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.909322"
                                 y3="2.054712"
                                 z3="0.587046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.149911"
                                 y3="1.236743"
                                 z3="1.020349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.414759"
                                 y3="-0.505167"
                                 z3="1.250137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.78946"
                                 y3="-2.160519"
                                 z3="0.034734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.51204"
                                 y3="2.850138"
                                 z3="0.366953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.351485"
                                 y3="-2.629901"
                                 z3="-0.380901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.489819"
                                 y3="0.551184"
                                 z3="-1.092259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.987612"
                                 y3="-1.16212"
                                 z3="-1.208323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.922628"
                                 y3="2.253038"
                                 z3="-0.066923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.705747"
                                 y3="-0.793126"
                                 z3="-1.266849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.889106"
                                 y3="0.36229"
                                 z3="-0.585994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.459553"
                                 y3="0.960009"
                                 z3="-1.485187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.173453"
                                 y3="-1.39905"
                                 z3="1.300917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.730441"
                                 y3="-0.86477"
                                 z3="0.594305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.68015"
                                 y3="0.310292"
                                 z3="1.442004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.14579999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N/c1-3-10-5-8-13-11(9-10)6-7-12(4-2)14-13/h5-9H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,6,11,8,9,12,10,5,3,2,7,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:29N2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3;s1;s3;s2;s4s8;s7;s7s9;s6;s11;s5;s6;s6;s8;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.491836 0.000000 4.262995 2.469241 0.000000 1.389607 1.448553 2.873962 0.000000 3.777852 1.431755 1.400046 2.487717 0.000000 5.783530 3.874051 1.521721 4.395030 2.552459 0.000000 1.351821 2.818466 5.072634 2.355668 4.248004 6.572267 0.000000 3.705762 2.832993 1.438655 2.453705 2.440139 2.560809 4.808821 0.000000 2.855971 1.433366 3.797904 2.458548 2.523074 5.075381 2.453033 4.265141 0.000000 2.426333 2.476770 2.473451 1.431875 2.838347 3.853387 3.657393 1.395055 3.766156 0.000000 2.451101 4.336344 6.545127 3.734518 5.765209 8.056407 1.518390 6.143834 3.844324 4.875443 0.000000 2.444804 2.443417 4.911794 2.782054 3.776916 6.300159 1.439986 5.064735 1.394298 4.213928 2.569646 0.000000 6.507125 4.750833 2.556526 5.168732 3.531750 1.552376 7.332317 3.261963 5.926102 4.524640 8.786611 7.109068 0.000000 3.310063 5.094904 7.234804 4.513834 6.474545 8.725637 2.541920 6.819938 4.588751 5.571426 1.552590 3.376054 9.649694 0.000000 4.668979 2.184493 2.166804 3.477408 1.098256 2.767079 4.910721 3.442151 2.760824 3.936577 6.414254 4.144354 3.710095 7.096008 0.000000 6.277719 4.082686 2.163743 4.903117 2.657860 1.106352 6.886156 3.458560 5.064600 4.626594 8.397596 6.391365 2.181488 9.016733 2.424266 0.000000 6.235747 4.555772 2.162821 4.878188 3.340087 1.107993 7.129816 2.771702 5.817104 4.122436 8.571439 6.979189 2.178619 9.107720 3.642785 1.776850 0.000000 4.584838 3.930260 2.188954 3.447239 3.427620 2.744932 5.777491 1.097334 5.362443 2.160278 7.035013 6.133473 3.206677 7.672689 4.341412 3.789941 2.618968 0.000000 3.952680 2.193016 4.167097 3.460285 2.774091 5.215662 3.456465 4.927781 1.096727 4.662026 4.738392 2.171590 6.061261 5.407927 2.558152 4.976320 6.025897 6.009738 0.000000 2.617176 3.457879 3.475544 2.168504 3.932672 4.741305 3.964682 2.181397 4.624805 1.094504 4.919865 4.820998 5.293699 5.558030 5.030842 5.598435 4.866721 2.517299 5.597838 0.000000 3.308129 4.843884 7.174662 4.475984 6.262890 8.656032 2.163072 6.912178 4.089678 5.707164 1.106896 2.723448 9.315791 2.186382 6.784516 8.920652 9.267912 7.849289 4.820499 5.836398 0.000000 2.550168 4.801161 6.785887 3.922897 6.189103 8.302725 2.139473 6.178887 4.565871 4.830782 1.103996 3.419918 8.915137 2.181757 6.953070 8.771591 8.779262 6.962089 5.537085 4.654757 1.789160 0.000000 3.416009 3.447012 5.906935 3.876228 4.687236 7.237378 2.192879 6.144190 2.171825 5.308007 2.768028 1.095274 8.037635 3.431229 4.880036 7.227436 7.948558 7.219263 2.521053 5.887400 2.530555 3.755035 0.000000 6.361448 4.986111 2.821273 5.097191 3.971804 2.206325 7.326923 3.010995 6.264523 4.224003 8.708771 7.313943 1.105229 9.607988 4.400807 3.108149 2.550061 2.689988 6.570235 4.808144 9.294949 8.701383 8.301267 0.000000 7.586902 5.761026 3.512998 6.234594 4.464009 2.202926 8.401872 4.242742 6.893559 5.560067 9.867744 8.124862 1.105409 10.697383 4.480959 2.523847 2.509494 4.044462 6.933410 6.297660 10.392981 10.013025 9.027237 1.788543 0.000000 6.421353 4.571591 2.831053 5.138436 3.427154 2.202156 7.107754 3.667453 5.585171 4.734939 8.556405 6.770175 1.104833 9.538699 3.463553 2.539718 3.103344 3.851891 5.632029 5.566249 8.967318 8.714051 7.627581 1.783751 1.791490 0.000000 3.122972 5.015672 6.903480 4.253396 6.313892 8.375352 2.792748 6.354431 4.790000 5.105461 2.194781 3.787499 9.359827 1.104313 7.031232 8.735245 8.634754 7.117950 5.686284 4.981824 3.103351 2.527243 4.095521 9.262870 10.388351 9.373171 0.000000 4.250528 6.162343 8.297989 5.527581 7.555515 9.797789 3.500133 7.821326 5.620608 6.528912 2.201104 4.341886 10.684922 1.105189 8.178594 10.110352 10.172733 8.636017 6.409675 6.407537 2.527561 2.524943 4.247560 10.601087 11.743622 10.558886 1.791359 0.000000 3.776157 5.063436 7.291070 4.775490 6.391875 8.730235 2.822253 7.074722 4.346226 5.947406 2.209633 3.182953 9.750002 1.105772 6.869868 8.888537 9.133408 7.992520 4.997969 6.106149 2.552791 3.109958 3.023244 9.831097 10.762186 9.618979 1.788434 1.789546 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1005991 0.3269267 0.2970382</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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6555 NPrTT= 33235 LenC2= 5988 LenP2D= 20189.</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= 170 RedAO= T EigKep= 5.60D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29.</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">-558.098795759099</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.197638097262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098842338163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.356784731157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159146633895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.357084100207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000299369050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.366897345179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009813244972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.367319383481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000422038301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.367372684197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053300716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.367380617243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007933047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.367353977674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026639569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.367353936407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.367354135738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.367354177815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.367354186352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.367354186822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.367354186863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.367354186858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-558.367354187</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.564776844890e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.946415112802e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.006693767935e+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=108247748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107348 IEndB=      107348 NGot=   402653184 MDV=   296905457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905457 LenY=   296876116</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=  14535 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">4.33756258e-01 7.53485145e-01 1.29219125e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031833772 -0.008160342 -0.004961929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010335288 0.019494387 0.002411828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009255864 0.025643177 0.007701631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003335617 0.000060438 0.001505797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011175352 -0.000468156 0.000803526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008197786 0.001655851 0.007311971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015606599 -0.039084858 -0.009790857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021305408 -0.024039604 -0.006393081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011475759 0.021137483 0.001259994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023420749 -0.030914692 -0.000752688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007317805 -0.006352418 -0.009138586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018536864 0.031756753 0.006765624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005101095 0.000956403 -0.003408085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003827508 -0.000816068 0.004930152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001210415 0.005727345 0.001387109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022781 0.005785886 0.002858910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003137760 -0.005542984 0.002225599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004913551 -0.004034324 0.000773875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004791161 0.005046959 0.000954838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005544247 -0.002732414 -0.000794066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002890183 0.006448702 -0.001900993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001416325 -0.004959297 -0.002050224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005937670 0.002898390 -0.000811502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000416187 -0.004695403 -0.004382168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007409295 0.001360015 -0.000391154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002528356 0.004605141 -0.003324657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003014714 -0.004421886 0.002341195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007042054 -0.001682378 0.000078559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000549068 0.005327893 0.004789382</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039084858</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010720012</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-558.381867823801</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382032586081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164762281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382032700816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382141029897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108329081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382140225173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000804724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382141281362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001056189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382141303352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382141318976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382141319632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382141319667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382141319684</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">-558.382141320</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.554255504191e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.915721788154e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.919944822833e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108247748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107348 IEndB=      107348 NGot=   402653184 MDV=   296905457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905457 LenY=   296876116</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=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="170">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="170">-13.988139 -9.939528 -9.935588 -9.919296 -9.919034 -9.916313 -9.910741 -9.906810 -9.906095 -9.902386 -9.902312 -9.893441 -9.887910 -9.882572 -0.859570 -0.776011 -0.730567 -0.719206 -0.690933 -0.666594 -0.648954 -0.589144 -0.574252 -0.554177 -0.540314 -0.519087 -0.472344 -0.452090 -0.438725 -0.405536 -0.402230 -0.389201 -0.383516 -0.377105 -0.364845 -0.361548 -0.358590 -0.353238 -0.332355 -0.327670 -0.316545 -0.303275 -0.295748 -0.294291 -0.290683 -0.281637 -0.269990 -0.219001 -0.202655 -0.196600 -0.078109 -0.044538 -0.016203 0.038655 0.089611 0.097979 0.104469 0.106867 0.111641 0.115788 0.123258 0.132459 0.141400 0.148677 0.154837 0.160998 0.170376 0.172378 0.173463 0.180923 0.182268 0.188633 0.199738 0.202507 0.214525 0.219064 0.220947 0.232747 0.243592 0.253561 0.257138 0.271550 0.276044 0.284830 0.292355 0.300305 0.306925 0.314456 0.316152 0.326716 0.334818 0.347953 0.359295 0.361244 0.371387 0.375621 0.378741 0.386991 0.390469 0.397858 0.406061 0.411869 0.418388 0.429728 0.441559 0.445365 0.458866 0.467425 0.481326 0.508833 0.512885 0.529013 0.537618 0.555665 0.560754 0.570996 0.580775 0.632044 0.652117 0.664715 0.684936 0.711030 0.726223 0.752778 0.785476 0.799451 0.833866 0.861591 0.893602 0.927554 0.937747 0.947618 0.971253 0.980675 0.994233 1.016208 1.033771 1.045587 1.073203 1.087342 1.088392 1.094764 1.103811 1.116017 1.127936 1.133626 1.152535 1.163107 1.194884 1.199345 1.315611 1.358821 1.363650 1.410974 1.451860 1.499249 22.308112 22.459707 22.520653 22.556070 22.586803 22.602613 22.619199 22.658486 22.663611 22.676596 22.730903 22.748447 22.788264 31.568462</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1560.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T23:18:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.016191 0.420943 0.534675 -0.099757 -0.605279 -0.552621 0.184384 -0.430432 -0.338057 -0.338214 -0.509332 -0.372497 -0.682400 -0.688864 0.244252 0.213891 0.212871 0.246531 0.244931 0.260022 0.205289 0.235138 0.251372 0.225004 0.221160 0.224945 0.239414 0.221679 0.214762</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="170">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">1.15977 0.83026 0.88699 0.76160 0.93684 1.13526 0.84912 -0.09114 0.26451 0.28367 1.17434 0.81387 0.75682 0.40451 0.92386 0.91015 0.77995 -0.15413 -0.23303 0.19012 1.17443 0.81397 0.75745 0.40257 0.90850 0.90874 0.75423 -0.14248 -0.26245 0.18183 1.17437 0.81383 0.76335 0.41889 0.87520 0.92165 0.78440 0.07302 0.07537 0.21459 1.17436 0.81394 0.74724 0.58796 0.91048 0.92989 0.78111 0.16592 0.23201 0.26221 1.17426 0.81422 0.72170 0.68336 0.86069 0.93206 0.88116 0.10685 0.23225 0.13343 1.17447 0.81399 0.77131 0.38001 0.90821 0.88551 0.74624 -0.12431 0.07825 0.20673 1.17440 0.81403 0.75202 0.56152 0.93016 0.91620 0.76322 0.12900 0.08953 0.24499 1.17440 0.81400 0.75611 0.54066 0.92649 0.93337 0.74567 0.02930 0.16943 0.23553 1.17440 0.81399 0.75465 0.54965 0.92019 0.93514 0.75506 0.01695 0.18714 0.22942 1.17426 0.81420 0.72422 0.67204 0.86070 0.93368 0.88185 0.10285 0.20175 0.12678 1.17438 0.81406 0.75277 0.52681 0.93094 0.91582 0.77160 0.11099 0.09834 0.24352 1.17427 0.81438 0.72693 0.67976 0.90218 0.92375 0.87062 0.19752 0.23844 0.14724 1.17427 0.81438 0.72748 0.67993 0.90718 0.92158 0.86749 0.20679 0.23203 0.14648 0.51549 0.24699 0.51468 0.27411 0.51236 0.27690 0.51579 0.24909 0.51554 0.24294 0.51262 0.22821 0.51359 0.28348 0.51056 0.25723 0.51487 0.24951 0.51132 0.26547 0.51120 0.27080 0.51030 0.26543 0.50956 0.25386 0.51126 0.26989 0.51114 0.27463</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.016873 0.433536 0.503224 -0.114686 -0.605102 -0.539986 0.159592 -0.375067 -0.324965 -0.336581 -0.492334 -0.339235 -0.675097 -0.677628 0.237520 0.211211 0.210743 0.235119 0.241512 0.259173 0.202929 0.232211 0.235626 0.223211 0.218003 0.224274 0.236580 0.218852 0.214238</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.85769247e-01 7.06014926e-01 1.77362255e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9805 1.7945 0.4508</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0940</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.2922 -78.4495 -87.8703</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9322 1.0326 0.7138</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.9118 0.7545 -8.6663 -3.9322 1.0326 0.7138</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.9742 0.5080 -0.4562 6.0399 2.1287 1.4711 -1.4538 -3.1149 2.8428 2.1640</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4096.8401 -591.3331 -238.8340 -30.7530 65.5452 -39.8933 -5.8087 26.1620 -21.1510 -803.7642 -778.6333 -153.6870 -5.7903 8.1784 -0.7260</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">-558.3821413</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.465E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.021E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.8822161,0.5609511,-6.4431671,-2.9235214,0.7677074,0.5306921</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H15N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3857692 0.7060149 0.1773623</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.59286367"
                        y3="-0.8780109"
                        z3="-0.37897409">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000019438 0.000026755 -0.000037278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000066133 -0.000124977 -0.000029717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000022065 -0.000027136 -0.000043657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000077867 0.000054570 0.000030599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003244 0.000068293 0.000021594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000048989 -0.000011849 0.000059140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000036473 -0.000018628 -0.000017035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000069556 -0.000003976 0.000005817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000052599 0.000020229 0.000014520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000053697 0.000025951 -0.000011044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000034516 0.000035706 0.000009327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000078311 -0.000002642 0.000022160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019594 -0.000000306 -0.000033321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014932 0.000007439 -0.000004908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009906 -0.000024572 0.000013210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010615 -0.000024468 0.000011371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010815 0.000010966 -0.000009617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016250 0.000009905 -0.000006854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002198 -0.000008069 0.000018702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000558 0.000003084 -0.000017046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001097 -0.000017464 -0.000023710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013215 0.000011388 -0.000000355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018242 -0.000013276 0.000021292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002256 0.000012823 0.000011737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008170 0.000002727 -0.000003881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009085 0.000004968 0.000015763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000013440 0.000000703 -0.000011956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007508 0.000000900 -0.000001553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003885 -0.000019045 -0.000003301</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.18940188"
                        y3="0.78498391"
                        z3="0.13796483"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.51921685"
                        y3="-0.00907741"
                        z3="0.33438094"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2603525"
                        y3="-0.56332022"
                        z3="-0.14150518"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.58054142"
                        y3="1.0289708"
                        z3="0.37274749"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.00395277"
                        y3="0.24702802"
                        z3="0.54793366"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.50582525"
                        y3="0.11843293"
                        z3="-0.347022"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.05770568"
                        y3="-1.3430837"
                        z3="0.05659997"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.80810561"
                        y3="1.81400761"
                        z3="0.16302232"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.70933829"
                        y3="-1.6163529"
                        z3="-0.17450314"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.95866863"
                        y3="-0.26484815"
                        z3="-0.56576977"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.14166653"
                        y3="1.48516733"
                        z3="-0.07686436"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.81360934"
                        y3="0.19092789"
                        z3="-0.77538769"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.68028605"
                        y3="-0.57117867"
                        z3="0.77436624"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.90932208"
                        y3="2.05471187"
                        z3="0.58704624"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.14991146"
                        y3="1.23674253"
                        z3="1.0203486"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.4147588"
                        y3="-0.50516712"
                        z3="1.25013718"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7894598"
                        y3="-2.16051883"
                        z3="0.03473371"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.51204017"
                        y3="2.8501383"
                        z3="0.36695279"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.35148477"
                        y3="-2.62990065"
                        z3="-0.38090081"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.4898186"
                        y3="0.55118387"
                        z3="-1.09225869"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.98761185"
                        y3="-1.16211974"
                        z3="-1.20832269"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.92262762"
                        y3="2.25303795"
                        z3="-0.06692275"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.70574713"
                        y3="-0.79312623"
                        z3="-1.26684862"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.88910619"
                        y3="0.36228983"
                        z3="-0.5859942"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.45955313"
                        y3="0.96000925"
                        z3="-1.48518688"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.17345274"
                        y3="-1.39904966"
                        z3="1.30091724"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.73044077"
                        y3="-0.86476985"
                        z3="0.59430526"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.68014962"
                        y3="0.31029193"
                        z3="1.4420044"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.14579999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15N/c1-3-10-5-8-13-11(9-10)6-7-12(4-2)14-13/h5-9H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,6,11,8,9,12,10,5,3,2,7,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:29N2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3;s1;s3;s2;s4s8;s7;s7s9;s6;s11;s5;s6;s6;s8;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050106</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H15N)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.59286"
                        y3="-0.87801"
                        z3="-0.37897"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.1894"
                        y3="0.78498"
                        z3="0.13797"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.51922"
                        y3="-0.00908"
                        z3="0.33438"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.26035"
                        y3="-0.56332"
                        z3="-0.14151"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.58054"
                        y3="1.02897"
                        z3="0.37275"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.00395"
                        y3="0.24703"
                        z3="0.54793"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.50583"
                        y3="0.11843"
                        z3="-0.34702"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.05771"
                        y3="-1.34308"
                        z3="0.0566"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.80811"
                        y3="1.81401"
                        z3="0.16302"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.70934"
                        y3="-1.61635"
                        z3="-0.1745"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.95867"
                        y3="-0.26485"
                        z3="-0.56577"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.14167"
                        y3="1.48517"
                        z3="-0.07686"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.81361"
                        y3="0.19093"
                        z3="-0.77539"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.68029"
                        y3="-0.57118"
                        z3="0.77437"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.90932"
                        y3="2.05471"
                        z3="0.58705"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.14991"
                        y3="1.23674"
                        z3="1.02035"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.41476"
                        y3="-0.50517"
                        z3="1.25014"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.78946"
                        y3="-2.16052"
                        z3="0.03473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.51204"
                        y3="2.85014"
                        z3="0.36695"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.35149"
                        y3="-2.6299"
                        z3="-0.3809"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.48982"
                        y3="0.55118"
                        z3="-1.09226"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.98761"
                        y3="-1.16212"
                        z3="-1.20832"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.92263"
                        y3="2.25304"
                        z3="-0.06692"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.70575"
                        y3="-0.79313"
                        z3="-1.26685"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.88911"
                        y3="0.36229"
                        z3="-0.58599"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.45955"
                        y3="0.96001"
                        z3="-1.48519"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.17345"
                        y3="-1.39905"
                        z3="1.30092"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.73044"
                        y3="-0.86477"
                        z3="0.59431"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.68015"
                        y3="0.31029"
                        z3="1.4420"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C 13 H 15 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.14579999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15N/c1-3-10-5-8-13-11(9-10)6-7-12(4-2)14-13/h5-9H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,6,11,8,9,12,10,5,3,2,7,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:29N2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3;s1;s3;s2;s4s8;s7;s7s9;s6;s11;s5;s6;s6;s8;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/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-14516.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=000050106-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050106</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000153 0.000041 0.113628 0.032015</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.355128e-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">809.9195770490</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.592864"
                                 y3="-0.878011"
                                 z3="-0.378974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.189402"
                                 y3="0.784984"
                                 z3="0.137965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.519217"
                                 y3="-0.009077"
                                 z3="0.334381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.260353"
                                 y3="-0.56332"
                                 z3="-0.141505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.580541"
                                 y3="1.028971"
                                 z3="0.372747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.003953"
                                 y3="0.247028"
                                 z3="0.547934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.505825"
                                 y3="0.118433"
                                 z3="-0.347022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.057706"
                                 y3="-1.343084"
                                 z3="0.0566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.808106"
                                 y3="1.814008"
                                 z3="0.163022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.709338"
                                 y3="-1.616353"
                                 z3="-0.174503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.958669"
                                 y3="-0.264848"
                                 z3="-0.56577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.141667"
                                 y3="1.485167"
                                 z3="-0.076864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.813609"
                                 y3="0.190928"
                                 z3="-0.775388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.680286"
                                 y3="-0.571179"
                                 z3="0.774366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.909322"
                                 y3="2.054712"
                                 z3="0.587046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.149911"
                                 y3="1.236743"
                                 z3="1.020349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.414759"
                                 y3="-0.505167"
                                 z3="1.250137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.78946"
                                 y3="-2.160519"
                                 z3="0.034734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.51204"
                                 y3="2.850138"
                                 z3="0.366953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.351485"
                                 y3="-2.629901"
                                 z3="-0.380901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.489819"
                                 y3="0.551184"
                                 z3="-1.092259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.987612"
                                 y3="-1.16212"
                                 z3="-1.208323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.922628"
                                 y3="2.253038"
                                 z3="-0.066923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.705747"
                                 y3="-0.793126"
                                 z3="-1.266849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.889106"
                                 y3="0.36229"
                                 z3="-0.585994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.459553"
                                 y3="0.960009"
                                 z3="-1.485187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.173453"
                                 y3="-1.39905"
                                 z3="1.300917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.730441"
                                 y3="-0.86477"
                                 z3="0.594305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.68015"
                                 y3="0.310292"
                                 z3="1.442004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.14579999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N/c1-3-10-5-8-13-11(9-10)6-7-12(4-2)14-13/h5-9H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,6,11,8,9,12,10,5,3,2,7,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:29N2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3;s1;s3;s2;s4s8;s7;s7s9;s6;s11;s5;s6;s6;s8;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.491837 0.000000 4.262996 2.469241 0.000000 1.389607 1.448553 2.873963 0.000000 3.777852 1.431754 1.400046 2.487717 0.000000 5.783531 3.874051 1.521721 4.395031 2.552460 0.000000 1.351821 2.818466 5.072634 2.355667 4.248004 6.572267 0.000000 3.705763 2.832994 1.438655 2.453706 2.440139 2.560809 4.808821 0.000000 2.855971 1.433367 3.797905 2.458548 2.523074 5.075381 2.453033 4.265142 0.000000 2.426333 2.476770 2.473451 1.431876 2.838347 3.853387 3.657392 1.395056 3.766157 0.000000 2.451101 4.336344 6.545128 3.734518 5.765209 8.056408 1.518391 6.143835 3.844324 4.875443 0.000000 2.444804 2.443418 4.911795 2.782053 3.776916 6.300159 1.439985 5.064736 1.394298 4.213928 2.569645 0.000000 6.507125 4.750832 2.556526 5.168732 3.531750 1.552376 7.332317 3.261962 5.926102 4.524640 8.786611 7.109068 0.000000 3.310062 5.094904 7.234804 4.513833 6.474545 8.725637 2.541920 6.819939 4.588751 5.571426 1.552590 3.376054 9.649694 0.000000 4.668979 2.184493 2.166803 3.477408 1.098256 2.767080 4.910721 3.442152 2.760824 3.936577 6.414255 4.144354 3.710094 7.096008 0.000000 6.277719 4.082685 2.163743 4.903117 2.657860 1.106352 6.886156 3.458561 5.064600 4.626594 8.397596 6.391365 2.181489 9.016733 2.424266 0.000000 6.235748 4.555772 2.162821 4.878188 3.340087 1.107993 7.129816 2.771702 5.817105 4.122436 8.571439 6.979189 2.178619 9.107720 3.642785 1.776850 0.000000 4.584839 3.930260 2.188955 3.447240 3.427621 2.744932 5.777491 1.097334 5.362444 2.160279 7.035014 6.133473 3.206677 7.672689 4.341413 3.789941 2.618968 0.000000 3.952680 2.193016 4.167096 3.460285 2.774090 5.215662 3.456465 4.927781 1.096726 4.662025 4.738392 2.171590 6.061260 5.407927 2.558151 4.976320 6.025897 6.009738 0.000000 2.617177 3.457880 3.475544 2.168505 3.932672 4.741305 3.964683 2.181398 4.624806 1.094504 4.919866 4.820999 5.293699 5.558030 5.030843 5.598435 4.866721 2.517299 5.597838 0.000000 3.308130 4.843885 7.174662 4.475984 6.262890 8.656033 2.163073 6.912179 4.089678 5.707164 1.106896 2.723448 9.315791 2.186382 6.784517 8.920652 9.267913 7.849290 4.820499 5.836399 0.000000 2.550168 4.801161 6.785887 3.922897 6.189103 8.302725 2.139474 6.178887 4.565872 4.830782 1.103997 3.419918 8.915137 2.181757 6.953070 8.771591 8.779263 6.962090 5.537085 4.654758 1.789160 0.000000 3.416009 3.447012 5.906935 3.876228 4.687236 7.237379 2.192879 6.144191 2.171825 5.308007 2.768028 1.095274 8.037635 3.431229 4.880036 7.227435 7.948559 7.219264 2.521054 5.887401 2.530555 3.755035 0.000000 6.361449 4.986111 2.821273 5.097191 3.971804 2.206326 7.326922 3.010995 6.264523 4.224004 8.708771 7.313943 1.105229 9.607988 4.400807 3.108150 2.550061 2.689988 6.570235 4.808143 9.294949 8.701383 8.301268 0.000000 7.586902 5.761025 3.512998 6.234595 4.464009 2.202925 8.401871 4.242741 6.893559 5.560067 9.867745 8.124862 1.105409 10.697382 4.480959 2.523847 2.509494 4.044462 6.933409 6.297660 10.392982 10.013025 9.027238 1.788544 0.000000 6.421353 4.571591 2.831053 5.138436 3.427154 2.202157 7.107754 3.667453 5.585171 4.734939 8.556405 6.770175 1.104833 9.538699 3.463553 2.539719 3.103344 3.851891 5.632029 5.566249 8.967318 8.714051 7.627581 1.783750 1.791490 0.000000 3.122972 5.015672 6.903481 4.253396 6.313892 8.375352 2.792748 6.354431 4.790001 5.105461 2.194782 3.787498 9.359827 1.104312 7.031233 8.735245 8.634755 7.117950 5.686285 4.981824 3.103352 2.527243 4.095521 9.262870 10.388351 9.373171 0.000000 4.250528 6.162343 8.297989 5.527581 7.555515 9.797789 3.500133 7.821326 5.620608 6.528912 2.201103 4.341886 10.684922 1.105189 8.178594 10.110352 10.172734 8.636017 6.409675 6.407538 2.527561 2.524943 4.247560 10.601087 11.743622 10.558886 1.791359 0.000000 3.776157 5.063436 7.291071 4.775490 6.391875 8.730235 2.822253 7.074723 4.346226 5.947406 2.209633 3.182953 9.750002 1.105772 6.869869 8.888537 9.133409 7.992521 4.997969 6.106150 2.552791 3.109958 3.023244 9.831098 10.762186 9.618979 1.788434 1.789546 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H15N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.598896"
                                 y3="-0.920928"
                                 z3="-0.312784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.194134"
                                 y3="0.765603"
                                 z3="0.074397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.513191"
                                 y3="-0.028755"
                                 z3="0.371248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.266117"
                                 y3="-0.598273"
                                 z3="-0.087834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.584839"
                                 y3="1.017066"
                                 z3="0.3038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.997857"
                                 y3="0.231999"
                                 z3="0.579603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.501887"
                                 y3="0.082646"
                                 z3="-0.382536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.041312"
                                 y3="-1.378132"
                                 z3="0.209259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.792978"
                                 y3="1.801773"
                                 z3="-0.006236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.693029"
                                 y3="-1.658815"
                                 z3="-0.013293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.95591"
                                 y3="-0.305519"
                                 z3="-0.584173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.126923"
                                 y3="1.464817"
                                 z3="-0.232328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.822449"
                                 y3="0.049035"
                                 z3="-0.722873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.696395"
                                 y3="-0.482772"
                                 z3="0.768896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.921587"
                                 y3="2.054929"
                                 z3="0.42873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.148389"
                                 y3="1.259003"
                                 z3="0.96251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.392603"
                                 y3="-0.457341"
                                 z3="1.352024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.764839"
                                 y3="-2.200865"
                                 z3="0.27059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.488712"
                                 y3="2.849343"
                                 z3="0.107017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.327245"
                                 y3="-2.683555"
                                 z3="-0.131826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.472402"
                                 y3="0.464387"
                                 z3="-1.188904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.986485"
                                 y3="-1.256922"
                                 z3="-1.143375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.900019"
                                 y3="2.237564"
                                 z3="-0.301682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.710291"
                                 y3="-0.974403"
                                 z3="-1.124775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.89734"
                                 y3="0.226961"
                                 z3="-0.536111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.48471"
                                 y3="0.753983"
                                 z3="-1.503664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.204339"
                                 y3="-1.264239"
                                 z3="1.37445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.747313"
                                 y3="-0.781809"
                                 z3="0.602789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.695082"
                                 y3="0.455428"
                                 z3="1.354141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 15 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.14579999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H15N/c1-3-10-5-8-13-11(9-10)6-7-12(4-2)14-13/h5-9H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,6,11,8,9,12,10,5,3,2,7,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:29N2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3;s1;s3;s2;s4s8;s7;s7s9;s6;s11;s5;s6;s6;s8;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1005988 0.3269267 0.2970382</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= 6555 NPrTT= 33235 LenC2= 5988 LenP2D= 20189.</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= 170 RedAO= T EigKep= 5.60D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29.</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">-558.137513532894</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.224790177640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087276644745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.370146722660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145356545021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.371105993926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000959271266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.381660772984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010554779057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382087017263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000426244279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382101807624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014790361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382109533319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007725695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382073421870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036111449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382073305269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000116601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382073541262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382073575578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382073587367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382073587930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382073587977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.382073587992</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">-558.382073588</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.554258582908e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.915722351321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.919948423931e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108248032.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107632 IEndB=      107632 NGot=   402653184 MDV=   296905173</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905173 LenY=   296875832</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=  14535 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652720 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=108148964.</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= 14535 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 6.67D-15 1.11D-09 XBig12= 5.29D+02 1.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 6.67D-15 1.11D-09 XBig12= 1.37D+02 2.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 6.67D-15 1.11D-09 XBig12= 4.64D-01 5.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 6.67D-15 1.11D-09 XBig12= 9.10D-05 9.66D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 6.67D-15 1.11D-09 XBig12= 1.41D-08 8.37D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.67D-15 1.11D-09 XBig12= 6.93D-13 7.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.67D-15 1.11D-09 XBig12= 7.16D-16 2.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 405 with 90 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 153.87 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">238.742 -10.779 140.443 10.243 1.964 82.438</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">422.522 -32.961 307.788 37.247 7.667 129.244</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">PT1244.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T23:23:42.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-13.98813 -9.93952 -9.93558 -9.91929 -9.91903 -9.91630 -9.91074 -9.90680 -9.90608 -9.90238 -9.90231 -9.89343 -9.88791 -9.88256 -0.85957 -0.77601 -0.73056 -0.71920 -0.69093 -0.66659 -0.64895 -0.58914 -0.57425 -0.55418 -0.54031 -0.51908 -0.47234 -0.45209 -0.43872 -0.40553 -0.40223 -0.38920 -0.38351 -0.37710 -0.36484 -0.36154 -0.35859 -0.35324 -0.33235 -0.32767 -0.31654 -0.30327 -0.29575 -0.29429 -0.29068 -0.28163 -0.26998 -0.21900 -0.20265 -0.19659</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.07811 -0.04453 -0.01620 0.03866 0.08962 0.09798 0.10447 0.10687 0.11165 0.11579 0.12326 0.13246 0.14140 0.14868 0.15484 0.16100 0.17039 0.17239 0.17347 0.18094 0.18228 0.18864 0.19975 0.20252 0.21454 0.21907 0.22096 0.23278 0.24360 0.25357 0.25718 0.27156 0.27605 0.28486 0.29236 0.30032 0.30693 0.31447 0.31617 0.32673 0.33485 0.34795 0.35930 0.36124 0.37138 0.37563 0.37877 0.38699 0.39047 0.39787 0.40606 0.41189 0.41840 0.42973 0.44157 0.44536 0.45888 0.46745 0.48134 0.50881 0.51288 0.52901 0.53763 0.55566 0.56076 0.57098 0.58078 0.63204 0.65211 0.66472 0.68496 0.71103 0.72625 0.75277 0.78550 0.79947 0.83386 0.86159 0.89361 0.92755 0.93775 0.94762 0.97126 0.98068 0.99425 1.01623 1.03378 1.04558 1.07321 1.08735 1.08839 1.09477 1.10382 1.11602 1.12794 1.13363 1.15262 1.16310 1.19490 1.19938 1.31564 1.35882 1.36365 1.41095 1.45185 1.49927 22.30812 22.45971 22.52066 22.55608 22.58681 22.60262 22.61921 22.65849 22.66363 22.67661 22.73091 22.74845 22.78827 31.56847</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">N C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.016979 0.433529 0.503303 -0.114440 -0.605148 -0.539952 0.159669 -0.375096 -0.325003 -0.336657 -0.492216 -0.339370 -0.675080 -0.677628 0.237504 0.211189 0.210726 0.235116 0.241535 0.259187 0.202892 0.232177 0.235643 0.223201 0.217999 0.224260 0.236572 0.218843 0.214223</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.016979 0.433529 0.503303 -0.114440 -0.367643 -0.118037 0.159669 -0.139979 -0.083468 -0.077469 -0.057148 -0.103727 -0.009620 -0.007990</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.91118191e-01 7.15707641e-01 1.17778470e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.38741609e+02 -1.07787838e+01 1.40442708e+02 1.02426125e+01 1.96435908e+00 8.24383870e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-26.2487 -14.7212 -7.6342 -1.8185 0.0005 0.0006 0.0007 37.8747 53.8541</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">-19.3415 37.3408 53.8463 117.9023 172.2254 180.0110 208.3657 211.4077 261.7434 285.3058 332.4721 397.4734 420.3636 435.5870 446.7431 483.2958 528.7763 581.5278 607.1379 652.9163 712.9549 735.0998 769.5451 784.9368 801.8303 810.0418 828.7332 851.2067 903.0130 904.3893 936.5774 977.5770 977.7092 981.9601 982.4694 1052.8745 1056.1127 1065.7343 1069.4398 1119.8637 1145.2477 1179.5490 1220.5731 1239.1955 1241.5707 1259.1973 1267.6922 1301.7093 1311.6390 1317.1305 1361.7173 1382.4919 1388.5631 1397.6376 1406.5934 1463.6155 1471.5517 1472.4290 1472.8042 1475.3957 1487.6015 1490.7372 1496.0963 1552.0348 1594.0750 1632.7753 2979.5661 2979.9724 2982.3360 2996.4662 3035.6583 3059.5590 3078.3799 3079.7426 3084.0558 3090.6481 3107.7205 3120.2077 3121.3270 3150.1570 3161.6176</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">2.5319 2.5677 3.6145 3.5864 4.1157 1.5980 2.4824 1.1536 1.6003 4.3280 2.1894 3.3735 4.1519 3.5971 3.1727 3.2748 6.5984 4.3838 2.7874 5.3473 3.1509 5.2991 1.5219 1.1899 2.7338 2.2244 1.4778 1.6531 3.5754 1.6254 3.5187 2.1021 1.3812 2.1214 1.3654 2.0026 1.9465 1.6963 1.6227 1.5903 1.2705 1.3874 1.7197 1.5502 1.4021 2.0820 1.7086 2.0280 1.5182 1.7475 3.0821 1.2492 1.2127 2.4668 6.3925 1.0823 1.1619 1.0487 1.0757 1.8690 1.1272 1.2648 3.3216 7.0167 6.6252 6.8228 1.0347 1.0379 1.0576 1.0620 1.1007 1.0993 1.1000 1.0997 1.1011 1.1018 1.0914 1.0890 1.0879 1.0977 1.0956</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0006 0.0021 0.0062 0.0294 0.0719 0.0305 0.0635 0.0304 0.0646 0.2076 0.1426 0.3140 0.4323 0.4021 0.3731 0.4507 1.0870 0.8735 0.6054 1.3431 0.9436 1.6871 0.5310 0.4320 1.0356 0.8600 0.5980 0.7057 1.7178 0.7833 1.8185 1.1836 0.7779 1.2052 0.7765 1.3080 1.2792 1.1351 1.0935 1.1751 0.9818 1.1374 1.5094 1.4025 1.2734 1.9450 1.6178 2.0246 1.5389 1.7862 3.3672 1.4067 1.3776 2.8391 7.4518 1.3660 1.4825 1.3396 1.3748 2.3970 1.4697 1.6561 4.3805 9.9584 9.9190 10.7168 5.4120 5.4302 5.5424 5.6179 5.9763 6.0632 6.1416 6.1455 6.1706 6.2008 6.2102 6.2467 6.2448 6.4178 6.4521</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.2423 0.3082 0.6296 0.1002 4.2635 0.5580 0.3710 0.0761 0.7724 0.5466 0.2399 0.7816 4.4337 2.3162 4.6524 4.6651 0.2009 1.9657 2.2336 0.8181 9.4766 0.1370 0.8928 6.1824 0.5401 0.9735 2.5968 59.3061 10.2657 25.5949 0.8412 6.4493 0.2890 3.4137 2.4981 16.9977 27.1937 8.7444 2.5613 8.3756 1.5169 5.0429 4.9733 1.0327 0.6590 1.2946 1.5255 10.2549 1.5127 1.8536 5.2987 8.4844 11.8708 4.7995 7.2090 5.6124 4.9609 14.9028 10.9116 2.1062 18.4243 1.5466 49.4243 16.7509 53.8544 2.3068 51.5890 36.2274 36.9173 34.1037 8.4838 2.0839 66.2278 54.6470 37.9324 36.8106 19.2371 16.1445 9.0658 24.5712 10.0953</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.39" size="3">0.000056527 0.000074705 -0.000075841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000077381 -0.000003802 0.000017705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000005788 0.000001386 -0.000034123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000043245 -0.000011850 0.000104057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000007262 -0.000021894 -0.000007699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000021394 -0.000015146 -0.000032445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000029764 0.000013805 -0.000007984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000011851 0.000010891 -0.000026845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000007248 -0.000010743 0.000006308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000005113 0.000001431 -0.000005015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000019149 -0.000036577 -0.000003111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000041078 0.000009339 0.000044183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000042185 0.000019738 0.000017730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000036465 0.000010729 0.000004843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000004390 0.000006437 -0.000008079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000004587 0.000006782 0.000006116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000002933 0.000015601 -0.000036079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000003502 -0.000003634 0.000009066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000032887 -0.000032090 -0.000060197</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.189402"
                        y3="0.784984"
                        z3="0.137965"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.519217"
                        y3="-0.009077"
                        z3="0.334381"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.260353"
                        y3="-0.56332"
                        z3="-0.141505"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.580541"
                        y3="1.028971"
                        z3="0.372747"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.003953"
                        y3="0.247028"
                        z3="0.547934"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.505825"
                        y3="0.118433"
                        z3="-0.347022"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.057706"
                        y3="-1.343084"
                        z3="0.0566"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.808106"
                        y3="1.814008"
                        z3="0.163022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.709338"
                        y3="-1.616353"
                        z3="-0.174503"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.958669"
                        y3="-0.264848"
                        z3="-0.56577"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.141667"
                        y3="1.485167"
                        z3="-0.076864"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.813609"
                        y3="0.190928"
                        z3="-0.775388"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.680286"
                        y3="-0.571179"
                        z3="0.774366"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.909322"
                        y3="2.054712"
                        z3="0.587046"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.149911"
                        y3="1.236743"
                        z3="1.020349"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.414759"
                        y3="-0.505167"
                        z3="1.250137"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.78946"
                        y3="-2.160519"
                        z3="0.034734"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.51204"
                        y3="2.850138"
                        z3="0.366953"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.351485"
                        y3="-2.629901"
                        z3="-0.380901"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.489819"
                        y3="0.551184"
                        z3="-1.092259"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.987612"
                        y3="-1.16212"
                        z3="-1.208323"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.922628"
                        y3="2.253038"
                        z3="-0.066923"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.705747"
                        y3="-0.793126"
                        z3="-1.266849"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.889106"
                        y3="0.36229"
                        z3="-0.585994"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.459553"
                        y3="0.960009"
                        z3="-1.485187"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.173453"
                        y3="-1.39905"
                        z3="1.300917"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.730441"
                        y3="-0.86477"
                        z3="0.594305"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.68015"
                        y3="0.310292"
                        z3="1.442004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.14579999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H15N/c1-3-10-5-8-13-11(9-10)6-7-12(4-2)14-13/h5-9H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,6,11,8,9,12,10,5,3,2,7,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:29N2C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;s3;s1;s3;s2;s4s8;s7;s7s9;s6;s11;s5;s6;s6;s8;s9;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
