<?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-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131425</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-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6811"
                        y3="-0.3938"
                        z3="1.0167"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.7849"
                        y3="-1.5843"
                        z3="-0.1260"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.2030"
                        y3="0.3799"
                        z3="-0.0389"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.4898"
                        y3="-0.4402"
                        z3="-0.1673"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.0058"
                        y3="-0.4394"
                        z3="0.4405"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-6.6821"
                        y3="0.3744"
                        z3="-0.6707"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7595"
                        y3="0.4242"
                        z3="0.5841"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-7.9497"
                        y3="-0.4659"
                        z3="-0.7114"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.5779"
                        y3="-0.0121"
                        z3="0.6318"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1375"
                        y3="0.7369"
                        z3="-0.1503"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8518"
                        y3="-0.6298"
                        z3="0.0506"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5620"
                        y3="-0.9785"
                        z3="0.4422"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8576"
                        y3="1.3296"
                        z3="0.4347"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1390"
                        y3="1.7066"
                        z3="0.0430"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4355"
                        y3="1.0884"
                        z3="-0.5447"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.3992"
                        y3="0.1072"
                        z3="-0.7274"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.0257"
                        y3="-1.2029"
                        z3="-0.5069"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.3773"
                        y3="1.2089"
                        z3="0.6582"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.9674"
                        y3="0.8290"
                        z3="-1.0118"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.3140"
                        y3="-1.2813"
                        z3="-0.8494"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.7333"
                        y3="-0.8727"
                        z3="0.8113"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.8049"
                        y3="-1.2600"
                        z3="-0.2593"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.2326"
                        y3="-0.9141"
                        z3="1.4031"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.8447"
                        y3="1.2380"
                        z3="-0.0155"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.4695"
                        y3="0.7622"
                        z3="-1.6735"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.5552"
                        y3="0.8808"
                        z3="-0.3932"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.9322"
                        y3="1.2127"
                        z3="1.3258"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-8.7896"
                        y3="0.1335"
                        z3="-1.0762"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.8294"
                        y3="-1.3247"
                        z3="-1.3796"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.2060"
                        y3="-0.8385"
                        z3="0.2854"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.3147"
                        y3="-2.0264"
                        z3="0.6037"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.1263"
                        y3="2.1143"
                        z3="0.5993"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.3566"
                        y3="2.7621"
                        z3="-0.1050"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.7026"
                        y3="2.1293"
                        z3="-0.7116"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.4076"
                        y3="0.3612"
                        z3="-1.0321"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.7366"
                        y3="-2.0127"
                        z3="-0.6341"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H19NO/c1-2-3-4-5-11-17-14-9-8-13-7-6-10-16-15(13)12-14/h6-10,12H,2-5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,16,15,14,13,17,7,12,10,9,11,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:36ON2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;;s2s10;s9s11;s9;s10s13;s10;s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;/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-1475.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=000131425.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000131425</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 13 13 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 9 11 17 4 5 18 19 6 20 21 7 22 23 8 24 25 26 27 28 29 30 12 13 11 14 15 12 31 14 32 33 16 34 17 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.421 1.3707 1.3465 1.3528 1.5313 1.5279 1.0971 1.0971 1.5292 1.0971 1.0973 1.5231 1.097 1.097 1.5214 1.0961 1.096 1.0979 1.0962 1.0944 1.0948 1.0946 1.3922 1.3846 1.4106 1.4052 1.4014 1.3923 1.0887 1.392 1.0852 1.0878 1.3874 1.0875 1.38 1.0836 1.0851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">7 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 1 1 1 5 5 26 6 6 6 28 28 29 1 1 12 11 11 14 2 2 10 9 9 11 9 9 14 10 10 13 10 10 16 15 15 17 2 2 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">9 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 15 15 10 12 12 11 31 31 14 32 32 13 33 33 16 34 34 17 35 35 16 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">116.8246 118.209 113.4274 108.9329 108.9848 109.2885 109.2369 106.7541 113.4219 109.1515 108.8319 109.1874 109.3006 106.7302 111.5135 110.1488 110.2048 109.5381 109.3789 105.8982 111.3588 109.7897 109.7816 109.1202 109.4254 107.2722 108.8628 111.6656 109.1259 107.7078 110.0434 109.4181 110.2327 110.9808 111.0232 108.0904 108.0761 108.3324 119.6155 119.6917 120.6929 120.3362 118.0788 121.585 121.8562 120.0881 118.0556 121.2829 119.1661 119.551 119.2391 122.8849 117.8529 120.3932 120.5782 119.0275 120.2012 120.7138 119.0849 117.5392 121.1749 121.2859 124.1156 115.057 120.8274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">9 9 9 7 7 17 17 11 11 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 13 13 1 1 12 12 14 14 15 15 11 11 15 15 11 11 14 14 2 2 10 10 9 9 32 32 10 10 34 34 15 15 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">7 7 7 9 9 11 11 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">5 26 27 12 13 10 12 16 36 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 11 31 11 31 14 32 14 32 2 12 2 12 13 33 13 33 16 34 16 34 9 31 9 31 10 33 10 33 17 35 17 35 2 36 2 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">150.7941 32.0055 -89.0852 -149.9526 30.0006 0.0014 179.9947 -0.0035 179.9979 -178.9827 -57.0043 59.1255 59.0643 -178.9573 -62.8275 -57.0582 64.9202 -178.95 -178.6573 59.5032 -56.9811 -56.9025 -178.7421 64.7736 59.5588 -62.2808 -178.7651 -177.0299 -56.0662 61.6277 61.0118 -178.0245 -60.3306 -55.3997 65.5639 -176.7421 -179.3611 -58.1207 61.0873 -57.169 64.0714 -176.7206 58.4855 179.726 -61.066 -179.8545 -60.1334 60.4151 58.7908 178.5118 -60.9397 -58.3046 61.4164 -178.0351 179.9534 -0.0179 0.0007 -179.9706 -179.956 1.8335 -0.0033 -178.2138 179.9885 -0.005 0.005 -179.9885 0.0025 179.63 179.9854 -0.3871 -0.0094 179.9979 -179.9927 0.0146 -179.9902 -0.019 0.0034 179.9747 0.0017 -179.6315 178.3021 -1.3311 0.0075 -179.9992 -179.9998 -0.0065 -0.0009 179.9976 -179.9942 0.0043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9870 NPrTT= 49869 LenC2= 8013 LenP2D= 25876.</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= 208 RedAO= T EigKep= 3.92D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 202</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="102">0.00352 0.00367 0.00375 0.00411 0.00474 0.00491 0.01978 0.02041 0.02046 0.02113 0.02132 0.02169 0.02184 0.02194 0.02231 0.02250 0.02295 0.02318 0.02341 0.02461 0.02681 0.03474 0.03556 0.03561 0.03675 0.04810 0.04830 0.04857 0.04900 0.05126 0.05537 0.05611 0.05718 0.08285 0.08347 0.08412 0.08441 0.10959 0.12140 0.12209 0.12256 0.12266 0.13330 0.14722 0.15457 0.16000 0.16000 0.16002 0.16002 0.16026 0.16046 0.16100 0.20002 0.21650 0.21918 0.22012 0.22106 0.22386 0.22456 0.22982 0.23647 0.24419 0.24620 0.25128 0.28857 0.29368 0.29554 0.29701 0.30416 0.30752 0.33766 0.33989 0.34000 0.34008 0.34015 0.34020 0.34073 0.34119 0.34147 0.34212 0.34276 0.34295 0.34564 0.34733 0.34964 0.35070 0.35136 0.35421 0.35583 0.36904 0.40496 0.42153 0.43851 0.44816 0.45755 0.46252 0.46804 0.47842 0.49827 0.52153 0.53701 0.54229</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.37604317D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00032294 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.79115 2.64676 2.63692 2.54390 2.92066 2.92188 2.09809 2.09824 2.92102 2.09726 2.09734 2.89100 2.09140 2.09149 2.91790 2.09614 2.09627 2.09808 2.09805 2.08902 2.09075 2.09077 2.64964 2.71499 2.74650 2.70109 2.70559 2.68982 2.06491 2.63816 2.06680 2.07280 2.63851 2.07244 2.71052 2.06802 2.07368 2.06990 2.05043 1.96593 1.90462 1.90461 1.91366 1.91499 1.85679 1.97616 1.90773 1.90785 1.90667 1.90691 1.85458 1.95713 1.92039 1.91976 1.89992 1.89896 1.86521 1.96958 1.90576 1.90567 1.91201 1.91219 1.85510 1.86575 1.91429 1.91327 1.93572 1.93574 1.89889 1.94642 1.93679 1.93693 1.88150 1.88144 1.87800 2.02414 2.15592 2.10312 2.07110 2.05757 2.15451 2.13170 2.06414 2.08735 2.09971 2.10377 2.07971 2.09084 2.10441 2.08793 2.11425 2.07923 2.08971 2.08472 2.08643 2.11203 2.07254 2.12160 2.08905 2.16941 2.02292 2.09086 -3.13590 1.04735 -1.03651 3.12902 -0.01271 -0.00011 -3.14057 -0.00083 3.14083 3.13621 -1.01717 1.00600 1.00660 3.13641 -1.12360 -1.01569 1.11412 3.13729 3.13483 1.01755 -1.03273 -1.02387 -3.14115 1.09176 1.00940 -1.10788 3.12503 3.14045 -1.01196 1.00952 1.01005 3.14082 -1.12087 -1.01201 1.11876 3.14025 3.12711 -1.06991 1.04216 -1.02707 1.05909 -3.11202 0.99956 3.08572 -1.08539 -3.13934 -1.04138 1.04585 1.01660 3.11456 -1.08140 -1.01208 1.08588 -3.11008 -3.14109 -0.00113 0.00064 3.14059 -3.14108 0.00057 0.00037 -3.14117 -3.13992 0.00053 0.00112 3.14157 0.00048 -3.14128 -3.14053 0.00090 -0.00122 3.14045 3.13980 -0.00172 3.13941 -0.00056 -0.00108 -3.14105 -0.00093 3.14083 3.14061 -0.00082 0.00037 -3.14124 -3.14130 0.00028 0.00072 -3.14095 -3.14086 0.00066</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00006 0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00004 0.00005 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00017 0.00012 0.00014 -0.00016 -0.00018 0.00000 0.00001 0.00001 -0.00005 -0.00010 -0.00009 -0.00009 -0.00008 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 0.00006 0.00004 0.00004 0.00004 0.00001 0.00002 0.00004 0.00002 0.00002 -0.00005 -0.00004 -0.00007 -0.00006 -0.00005 -0.00008 -0.00006 -0.00005 -0.00008 -0.00007 -0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00005 -0.00001 0.00001 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00003 -0.00001 0.00005 0.00001 -0.00001 -0.00007 -0.00003 -0.00009 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00004 -0.00003 0.00003</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">-0.00001 0.00007 0.00004 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00007 0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00001 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00005 -0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00007 -0.00005 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00005 -0.00005 0.00013 -0.00008 -0.00001 -0.00008 0.00009 -0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00005 -0.00012 -0.00009 -0.00012 -0.00045 -0.00032 -0.00001 0.00005 -0.00002 0.00004 -0.00022 -0.00022 -0.00021 -0.00019 -0.00019 -0.00018 -0.00021 -0.00021 -0.00020 0.00013 0.00010 0.00010 0.00012 0.00009 0.00009 0.00013 0.00011 0.00010 -0.00010 -0.00010 -0.00012 -0.00011 -0.00011 -0.00013 -0.00012 -0.00012 -0.00014 0.00010 0.00014 0.00016 0.00014 0.00018 0.00020 0.00014 0.00018 0.00020 0.00021 0.00021 0.00021 0.00021 0.00021 0.00022 0.00024 0.00023 0.00024 0.00012 0.00009 0.00000 -0.00003 -0.00012 -0.00017 0.00001 -0.00004 0.00004 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00005 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00004 -0.00005 -0.00005 -0.00002 -0.00001 0.00005 -0.00001 0.00005 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.79114 2.64683 2.63696 2.54387 2.92063 2.92184 2.09809 2.09824 2.92101 2.09726 2.09734 2.89099 2.09141 2.09150 2.91785 2.09614 2.09627 2.09808 2.09805 2.08901 2.09075 2.09076 2.64958 2.71505 2.74643 2.70111 2.70559 2.68984 2.06491 2.63811 2.06678 2.07280 2.63848 2.07244 2.71056 2.06801 2.07367 2.06995 2.05040 1.96589 1.90464 1.90462 1.91365 1.91501 1.85679 1.97612 1.90775 1.90785 1.90668 1.90693 1.85457 1.95713 1.92042 1.91973 1.89992 1.89895 1.86522 1.96959 1.90575 1.90568 1.91202 1.91219 1.85508 1.86570 1.91436 1.91323 1.93569 1.93579 1.89890 1.94640 1.93680 1.93695 1.88150 1.88144 1.87799 2.02414 2.15590 2.10315 2.07110 2.05761 2.15448 2.13170 2.06410 2.08739 2.09966 2.10390 2.07962 2.09083 2.10433 2.08802 2.11424 2.07918 2.08977 2.08471 2.08642 2.11206 2.07252 2.12165 2.08901 2.16943 2.02294 2.09081 -3.13602 1.04726 -1.03663 3.12858 -0.01303 -0.00012 -3.14053 -0.00086 3.14086 3.13599 -1.01739 1.00579 1.00641 3.13622 -1.12379 -1.01590 1.11391 3.13709 3.13496 1.01765 -1.03263 -1.02375 -3.14105 1.09185 1.00953 -1.10777 3.12513 3.14035 -1.01206 1.00940 1.00995 3.14072 -1.12100 -1.01212 1.11865 3.14012 3.12721 -1.06977 1.04232 -1.02693 1.05927 -3.11182 0.99970 3.08590 -1.08519 -3.13913 -1.04117 1.04606 1.01681 3.11477 -1.08118 -1.01184 1.08612 -3.10983 -3.14097 -0.00104 0.00063 3.14056 -3.14120 0.00040 0.00039 -3.14121 -3.13988 0.00051 0.00114 3.14153 0.00051 -3.14126 -3.14048 0.00093 -0.00120 3.14044 3.13979 -0.00176 3.13937 -0.00058 -0.00107 -3.14102 -0.00096 3.14082 3.14063 -0.00078 0.00032 -3.14128 -3.14131 0.00027 0.00077 -3.14095 -3.14081 0.00065</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">0.000027 0.000006 0.001390 0.000323</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">-1.814805e-08</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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 13 13 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 9 11 17 4 5 18 19 6 20 21 7 22 23 8 24 25 26 27 28 29 30 12 13 11 14 15 12 31 14 32 33 16 34 17 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.477 1.4006 1.3954 1.3462 1.5455 1.5462 1.1103 1.1103 1.5457 1.1098 1.1099 1.5298 1.1067 1.1068 1.5441 1.1092 1.1093 1.1103 1.1102 1.1055 1.1064 1.1064 1.4021 1.4367 1.4534 1.4294 1.4317 1.4234 1.0927 1.3961 1.0937 1.0969 1.3962 1.0967 1.4343 1.0943 1.0973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">7 11 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 1 1 1 5 5 26 6 6 6 28 28 29 1 1 12 11 11 14 2 2 10 9 9 11 9 9 14 10 10 13 10 10 16 15 15 17 2 2 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">9 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 28 29 30 29 30 30 12 13 13 14 15 15 10 12 12 11 31 31 14 32 32 13 33 33 16 34 34 17 35 35 16 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">118.5966 117.4809 112.6394 109.1268 109.1261 109.6445 109.7209 106.3862 113.2257 109.3047 109.3116 109.2442 109.2581 106.2594 112.1351 110.0302 109.9941 108.8572 108.8025 106.8687 112.8486 109.192 109.1868 109.5503 109.5603 106.2894 106.8995 109.6806 109.6224 110.9086 110.9099 108.7982 111.5218 110.9697 110.9781 107.8018 107.7989 107.6014 115.975 123.5251 120.4999 118.6655 117.8903 123.4442 122.1371 118.2667 119.5961 120.3044 120.5372 119.1584 119.7963 120.5739 119.6298 121.1377 119.1309 119.7313 119.4459 119.5436 121.0104 118.7476 121.5587 119.6937 124.298 115.9047 119.7973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 9 9 7 7 17 17 11 11 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 13 13 1 1 12 12 14 14 15 15 11 11 15 15 11 11 14 14 2 2 10 10 9 9 32 32 10 10 34 34 15 15 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">7 7 7 9 9 11 11 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">5 26 27 12 13 10 12 16 36 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 11 31 11 31 14 32 14 32 2 12 2 12 13 33 13 33 16 34 16 34 9 31 9 31 10 33 10 33 17 35 17 35 2 36 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-179.6741 60.0086 -59.3876 179.2798 -0.728 -0.0064 -179.9416 -0.0477 179.9561 179.6913 -58.2797 57.6395 57.6741 179.7031 -64.3778 -58.1945 63.8345 179.7536 179.6124 58.3012 -59.1711 -58.6633 -179.9745 62.5532 57.8346 -63.4766 179.0511 179.9346 -57.9813 57.8414 57.8719 179.9559 -64.2214 -57.9836 64.1005 179.9231 179.1702 -61.3014 59.7114 -58.8467 60.6817 -178.3055 57.2705 176.7989 -62.1882 -179.8708 -59.6665 59.9228 58.2468 178.4511 -61.9595 -57.9879 62.2164 -178.1942 -179.971 -0.065 0.0365 179.9425 -179.9705 0.0325 0.0214 -179.9756 -179.9042 0.0302 0.0643 179.9987 0.0275 -179.9821 -179.9392 0.0513 -0.0697 179.9346 179.8972 -0.0985 179.8751 -0.0322 -0.0618 -179.9691 -0.0533 179.9562 179.9437 -0.0467 0.0212 -179.9797 -179.9831 0.016 0.041 -179.9629 -179.9581</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.6811"
                                 y3="-0.3938"
                                 z3="1.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.7849"
                                 y3="-1.5843"
                                 z3="-0.1260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.2030"
                                 y3="0.3799"
                                 z3="-0.0389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.4898"
                                 y3="-0.4402"
                                 z3="-0.1673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.0058"
                                 y3="-0.4394"
                                 z3="0.4405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.6821"
                                 y3="0.3744"
                                 z3="-0.6707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7595"
                                 y3="0.4242"
                                 z3="0.5841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-7.9497"
                                 y3="-0.4659"
                                 z3="-0.7114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.5779"
                                 y3="-0.0121"
                                 z3="0.6318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.1375"
                                 y3="0.7369"
                                 z3="-0.1503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8518"
                                 y3="-0.6298"
                                 z3="0.0506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.5620"
                                 y3="-0.9785"
                                 z3="0.4422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.8576"
                                 y3="1.3296"
                                 z3="0.4347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1390"
                                 y3="1.7066"
                                 z3="0.0430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.4355"
                                 y3="1.0884"
                                 z3="-0.5447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.3992"
                                 y3="0.1072"
                                 z3="-0.7274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.0257"
                                 y3="-1.2029"
                                 z3="-0.5069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.3773"
                                 y3="1.2089"
                                 z3="0.6582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.9674"
                                 y3="0.8290"
                                 z3="-1.0118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.3140"
                                 y3="-1.2813"
                                 z3="-0.8494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.7333"
                                 y3="-0.8727"
                                 z3="0.8113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.8049"
                                 y3="-1.2600"
                                 z3="-0.2593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.2326"
                                 y3="-0.9141"
                                 z3="1.4031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.8447"
                                 y3="1.2380"
                                 z3="-0.0155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.4695"
                                 y3="0.7622"
                                 z3="-1.6735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.5552"
                                 y3="0.8808"
                                 z3="-0.3932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.9322"
                                 y3="1.2127"
                                 z3="1.3258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-8.7896"
                                 y3="0.1335"
                                 z3="-1.0762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.8294"
                                 y3="-1.3247"
                                 z3="-1.3796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.2060"
                                 y3="-0.8385"
                                 z3="0.2854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.3147"
                                 y3="-2.0264"
                                 z3="0.6037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.1263"
                                 y3="2.1143"
                                 z3="0.5993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.3566"
                                 y3="2.7621"
                                 z3="-0.1050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.7026"
                                 y3="2.1293"
                                 z3="-0.7116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.4076"
                                 y3="0.3612"
                                 z3="-1.0321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.7366"
                                 y3="-2.0127"
                                 z3="-0.6341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19NO/c1-2-3-4-5-11-17-14-9-8-13-7-6-10-16-15(13)12-14/h6-10,12H,2-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,16,15,14,13,17,7,12,10,9,11,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:36ON2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;;s2s10;s9s11;s9;s10s13;s10;s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.761114 0.000000 3.757217 8.226312 0.000000 4.952535 9.345091 1.531308 0.000000 2.395478 6.909799 1.527863 2.557279 0.000000 6.280880 10.662612 2.558347 1.529236 3.925840 0.000000 1.420990 5.939586 2.522059 3.902170 1.523053 5.080255 0.000000 7.471551 11.802303 3.899410 2.519487 5.076389 1.521371 6.386640 0.000000 1.370738 3.651154 4.843605 6.135048 3.614151 7.386033 2.378250 8.644656 0.000000 4.149949 2.409914 7.350020 8.707247 6.282743 9.840059 4.961626 11.166359 2.779251 0.000000 3.670208 1.346452 7.127251 8.346599 5.873649 9.613737 4.760213 10.829585 2.426926 1.410622 0.000000 2.388184 2.373000 5.942384 7.098531 4.599503 8.428171 3.608333 9.595102 1.392239 2.403301 1.392310 0.000000 2.382526 4.168247 5.170677 6.616954 4.249147 7.679934 2.773316 9.061231 1.384644 2.427233 2.821988 2.413206 0.000000 3.648662 3.683418 6.479800 7.927898 5.588586 8.949633 4.139522 10.347499 2.395339 1.405235 2.442725 2.775257 1.391957 0.000000 5.551079 2.782430 8.682251 10.049409 7.660140 11.141216 6.331933 12.483462 4.180470 1.401395 2.411369 3.674650 3.717361 2.449791 0.000000 6.345308 2.414295 9.630713 10.917128 8.503340 12.084387 7.284745 13.361206 5.010648 2.417613 2.763639 4.155817 4.844674 3.712210 1.387390 0.000000 5.961843 1.352825 9.375136 10.548591 8.123145 11.814706 7.062342 12.997923 4.743160 2.730437 2.316267 3.598384 4.967215 4.135289 2.366394 1.380031 0.000000 4.044634 8.662473 1.097073 2.153750 2.155295 2.788273 2.733884 4.176458 5.103484 7.572891 7.483975 6.332982 5.241059 6.564171 8.895332 9.935471 9.777047 0.000000 4.050904 8.167424 1.097147 2.154472 2.154690 2.773555 2.754194 4.198300 4.905978 7.157532 7.053955 5.996285 5.061975 6.258666 8.419869 9.398674 9.233601 1.761034 0.000000 5.072844 9.132639 2.156575 1.097094 2.774964 2.155220 4.195012 2.762397 6.206392 8.717209 8.241040 7.002806 6.823075 8.079055 10.037981 10.803493 10.345668 3.057999 2.508599 0.000000 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8485896 0.1259904 0.1221275</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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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               </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>
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                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.017477"
                                 y3="-1.598162"
                                 z3="0.129356">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-5.65425"
                                 y3="-0.443994"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.08211"
                                 y3="-0.492549"
                                 z3="-0.10322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.932676"
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                                 z3="-0.18536">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.800184"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-8.228301"
                                 y3="-0.416157"
                                 z3="-0.156401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.634646"
                                 y3="-0.094179"
                                 z3="-0.069489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.342121"
                                 y3="0.793192"
                                 z3="-0.076563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.025999"
                                 y3="-0.621573"
                                 z3="0.027488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.665401"
                                 y3="-1.039678"
                                 z3="0.028191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.937324"
                                 y3="1.306528"
                                 z3="-0.172185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.267463"
                                 y3="1.730429"
                                 z3="-0.175279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.722569"
                                 y3="1.172964"
                                 z3="-0.073744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.705577"
                                 y3="0.186731"
                                 z3="0.028837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.298712"
                                 y3="-1.185092"
                                 z3="0.128369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.354233"
                                 y3="1.098335"
                                 z3="0.689505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.336041"
                                 y3="1.0055"
                                 z3="-1.085922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.657424"
                                 y3="-1.151862"
                                 z3="-0.988103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.671192"
                                 y3="-1.066254"
                                 z3="0.785517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.073048"
                                 y3="-1.20344"
                                 z3="-0.951387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.084967"
                                 y3="-1.097991"
                                 z3="0.823265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.929004"
                                 y3="1.129887"
                                 z3="0.669705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.913862"
                                 y3="1.04573"
                                 z3="-1.103397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.73374"
                                 y3="0.920706"
                                 z3="-1.088132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.759725"
                                 y3="1.047263"
                                 z3="0.712708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-9.127936"
                                 y3="0.224989"
                                 z3="-0.196793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-8.269217"
                                 y3="-1.110953"
                                 z3="-1.01643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.286595"
                                 y3="-1.022898"
                                 z3="0.766939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.43587"
                                 y3="-2.105071"
                                 z3="0.107266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.134253"
                                 y3="2.045112"
                                 z3="-0.248038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.497347"
                                 y3="2.800019"
                                 z3="-0.254457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.991909"
                                 y3="2.233175"
                                 z3="-0.152042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.770653"
                                 y3="0.438072"
                                 z3="0.034679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.056873"
                                 y3="-1.97416"
                                 z3="0.210371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19NO/c1-2-3-4-5-11-17-14-9-8-13-7-6-10-16-15(13)12-14/h6-10,12H,2-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,16,15,14,13,17,7,12,10,9,11,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:36ON2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;;s2s10;s9s11;s9;s10s13;s10;s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.794658 0.000000 3.815361 8.606705 0.000000 4.987992 9.743892 1.545547 0.000000 2.415722 7.188923 1.546192 2.572775 0.000000 6.348387 11.139627 2.581135 1.545738 3.958840 0.000000 1.477012 6.138525 2.552195 3.933293 1.529849 5.133318 0.000000 7.561876 12.306010 3.958889 2.574305 5.147033 1.544085 6.472618 0.000000 1.400604 3.707432 5.010633 6.298941 3.738196 7.585881 2.474588 8.869219 0.000000 4.248279 2.493408 7.705173 9.081220 6.551686 10.282029 5.162544 11.633726 2.849193 0.000000 3.696468 1.395397 7.449035 8.683555 6.110869 10.015603 4.924282 11.257676 2.450738 1.453383 0.000000 2.376529 2.419587 6.187221 7.345626 4.780741 8.724270 3.734583 9.915049 1.402129 2.486318 1.423390 0.000000 2.499719 4.244466 5.368435 6.820168 4.404235 7.919415 2.902796 9.326124 1.436713 2.460835 2.849563 2.464738 0.000000 3.754104 3.772913 6.754176 8.214829 5.793510 9.292535 4.298387 10.713041 2.450812 1.429353 2.479598 2.842072 1.396055 0.000000 5.677599 2.866626 9.108809 10.502213 7.980465 11.679862 6.575912 13.048264 4.279812 1.431737 2.471632 3.775242 3.788880 2.519648 0.000000 6.424580 2.458785 10.061303 11.378479 8.814891 12.642282 7.509328 13.948145 5.079658 2.442299 2.798838 4.222215 4.902101 3.774294 1.396239 0.000000 5.999180 1.346177 9.782263 10.981125 8.412576 12.340675 7.266248 13.551843 4.794033 2.789956 2.343706 3.637600 5.031919 4.216745 2.435820 1.434344 0.000000 4.128053 8.813081 1.110261 2.178509 2.185778 2.805247 2.791000 4.244720 5.185275 7.740403 7.606850 6.422183 5.365299 6.707775 9.109141 10.122612 9.935203 0.000000 4.134198 8.833868 1.110342 2.178559 2.186824 2.809353 2.785694 4.246741 5.191355 7.747133 7.621462 6.437493 5.360403 6.705301 9.116522 10.136428 9.954982 1.777946 0.000000 5.103076 9.749442 2.180490 1.109823 2.801777 2.179873 4.221593 2.800428 6.446138 9.252349 8.758680 7.393863 7.085204 8.471843 10.676382 11.486679 11.012926 3.094522 2.531765 0.000000 5.093599 9.725420 2.180609 1.109862 2.796844 2.180083 4.222436 2.801542 6.437357 9.243406 8.741481 7.375626 7.086592 8.471530 10.666898 11.470546 10.990213 2.535557 3.094686 1.775738 0.000000 2.632637 7.183269 2.188097 2.812217 1.106723 4.257918 2.158643 5.275268 3.969281 6.775415 6.204445 4.841414 4.794807 6.142555 8.196902 8.941905 8.441124 3.103567 2.548072 2.585152 3.128260 0.000000 2.618651 7.153768 2.187671 2.818514 1.106771 4.258704 2.157970 5.280012 3.954766 6.759714 6.180950 4.816798 4.790769 6.135598 8.180434 8.919378 8.412880 2.540232 3.104007 3.146664 2.586695 1.777822 0.000000 6.536410 11.294232 2.808326 2.178757 4.245975 1.109231 5.252379 2.181943 7.697632 10.303703 10.128284 8.887202 7.913223 9.254710 11.675347 12.685933 12.456694 2.575040 3.133872 3.093803 2.533483 4.789650 4.445631 0.000000 6.542782 11.313887 2.807175 2.178740 4.248410 1.109299 5.250479 2.182124 7.703787 10.310353 10.141974 8.901302 7.910518 9.253483 11.682590 12.699216 12.475608 3.125535 2.578194 2.534036 3.093978 4.453507 4.792495 1.775163 0.000000 2.125741 6.395582 2.827324 4.259628 2.187566 5.300126 1.110259 6.695868 2.770718 5.177248 5.126241 4.079638 2.849983 4.183130 6.540378 7.558424 7.441078 3.171519 2.603683 4.438563 4.791879 2.514844 3.091018 5.488581 5.181654 0.000000 2.124989 6.380803 2.814619 4.255228 2.187570 5.287273 1.110240 6.688753 2.765454 5.168786 5.114460 4.068830 2.850321 4.180130 6.531038 7.545789 7.426063 2.595114 3.142327 4.787585 4.446552 3.091875 2.524006 5.170118 5.464739 1.805469 0.000000 8.500270 13.275245 4.778940 3.538086 6.088976 2.204230 7.328872 1.105460 9.768627 12.483575 12.185446 10.869504 10.123230 11.494430 13.883454 14.835278 14.499042 4.933204 4.935788 3.816587 3.818549 6.266697 6.269630 2.530802 2.529361 7.480150 7.469528 0.000000 7.676492 12.349618 4.280053 2.839496 5.303061 2.197954 6.687309 1.106375 9.011621 11.803911 11.353905 9.989643 9.556013 10.945438 13.224654 14.073786 13.616342 4.808147 4.466999 2.612267 3.162079 5.197400 5.501008 3.108149 2.548692 6.844359 7.072574 1.787160 0.000000 7.673285 12.334004 4.282213 2.841633 5.303312 2.198069 6.690549 1.106386 9.008367 11.799862 11.343837 9.979392 9.559753 10.947910 13.219944 14.063744 13.601275 4.468680 4.811899 3.163755 2.615828 5.492387 5.202475 2.546957 3.108339 7.082288 6.847521 1.787136 1.785626 0.000000 2.590354 2.630996 6.307539 7.286074 4.801736 8.747053 4.064496 9.814181 2.171840 3.473833 2.176153 1.092703 3.459140 3.934773 4.645501 4.846535 3.970939 6.642748 6.664406 7.240391 7.214534 4.718477 4.686666 8.986234 9.006180 4.542106 4.529415 10.821997 9.820371 9.804723 0.000000 2.775792 5.338099 4.783273 6.302029 4.099474 7.250906 2.579844 8.717715 2.204278 3.447772 3.943263 3.454946 1.093702 2.157523 4.673721 5.879617 6.103077 4.682080 4.665444 6.656715 6.667235 4.618935 4.624951 7.181190 7.169821 2.336545 2.346463 9.439471 9.009411 9.019620 4.363997 0.000000 4.654154 4.669272 7.262210 8.774214 6.480295 9.725165 4.952359 11.197899 3.446774 2.184638 3.473652 3.938946 2.161239 1.096877 2.762531 4.147562 4.886237 7.122566 7.113848 9.091529 9.096958 6.895121 6.893345 9.617667 9.610884 4.704139 4.704278 11.907195 11.480210 11.487008 5.031648 2.480754 0.000000 6.333629 3.963312 9.524310 10.977627 8.521839 12.061195 7.050628 13.483061 4.940560 2.191129 3.470825 4.670086 4.159175 2.770542 1.096686 2.174850 3.443444 9.452324 9.454627 11.205613 11.201205 8.803000 8.791122 12.000028 12.002604 6.916154 6.909323 14.262006 13.703570 13.702745 5.615428 4.862243 2.560203 0.000000 7.513427 3.425666 11.124413 12.457307 9.897576 13.705104 8.573230 15.024475 6.159929 3.448668 3.891701 5.314827 5.901249 4.689669 2.178639 1.094346 2.193182 11.163684 11.177494 12.571041 12.554930 10.028227 10.005729 13.731805 13.745197 8.591760 8.578939 15.901701 15.155924 15.145672 5.910394 6.834056 4.891169 2.534006 0.000000 6.869500 2.075349 10.679892 11.815665 9.263612 13.214873 8.198800 14.374564 5.745711 3.887215 3.324024 4.493492 6.092540 5.313411 3.430085 2.196773 1.097342 10.865584 10.889050 11.804121 11.777207 9.235753 9.204159 13.359606 13.382290 8.411897 8.395269 15.348630 14.404410 14.385748 4.624006 7.172316 5.973196 4.355130 2.521749 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2928690 0.1173818 0.1121446</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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 9870 NPrTT= 49869 LenC2= 7900 LenP2D= 25368.</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= 208 RedAO= T EigKep= 4.78D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 192 192 192 192 192 MxSgAt= 36 MxSgA2= 36.</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">-711.672644192289</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.785386925933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112742733644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.973735885556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188348959623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.971009573358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002726312198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.985890365396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014880792038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.987792675529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001902310133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.987896715970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104040441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.987906359580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009643610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.988021528477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115168897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.988021509373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.988021710433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.988021746259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.988021753078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.988021753316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.988021753371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.988021753380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-711.988021753</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">7.095698714426e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.818219165817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.315474113053e+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=240953602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151326 IEndB=      151326 NGot=  2818572288 MDV=  2582183247</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2582183247 LenY=  2582139542</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=  21736 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">-5.13556164e-01 1.43895987e+00 -4.01128709e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004509516 -0.031677802 0.008458531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026388375 -0.030069046 -0.004793980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001148805 -0.000775259 0.000018491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004360794 0.003177915 0.000317042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000284213 -0.002839924 0.003875531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002163257 -0.002930912 0.002086178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025117802 0.006505748 -0.004415833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005279730 0.001707049 -0.002317279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003453931 -0.020416940 0.001364188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006694004 0.023606690 -0.004713053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008711184 0.004219571 0.003952319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025578159 -0.019252186 0.010560663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019412296 0.040041291 -0.008064343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015070311 0.009359895 0.003375094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017183972 0.012387295 -0.005929464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009262198 0.028276937 -0.005023173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014277864 -0.038298371 0.007087073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001528880 0.007036058 0.004636068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001487418 0.004414108 -0.007317060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000776129 -0.006713550 -0.004408540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002325695 -0.003902494 0.006657988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002609538 -0.003928295 -0.004927078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001488554 -0.002219441 0.006490113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280257 0.007123748 0.004066240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002394387 0.004086813 -0.006667039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004353834 0.005003197 -0.005401822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003172313 0.008859363 0.003911136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007490851 0.001856374 -0.002309711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008215 -0.006182313 -0.003826917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002167387 -0.003221776 0.006181423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040961 -0.003421734 0.000015665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005974210 0.001706652 0.001334931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003331712 0.005017106 -0.001095974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001126752 0.006773352 -0.000302737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006632074 0.000838142 -0.001854873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005498193 -0.006147262 -0.001019796</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040041291</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010722809</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008046539377</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008062562620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016023243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008062554357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008062599041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008062606203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008062607346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008062607388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008062607404</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">-712.008062607</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.083207067189e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.771905559740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.293128863496e+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=240953602.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151326 IEndB=      151326 NGot=  2818572288 MDV=  2582183247</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2582183247 LenY=  2582139542</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-18.791716 -13.992034 -9.969896 -9.956319 -9.940914 -9.933919 -9.921885 -9.921192 -9.918101 -9.916884 -9.911976 -9.898884 -9.898844 -9.898660 -9.892118 -9.891949 -9.881926 -0.968240 -0.859462 -0.774604 -0.738285 -0.729243 -0.702968 -0.682699 -0.672420 -0.640108 -0.588709 -0.583742 -0.555848 -0.546994 -0.529534 -0.518188 -0.485720 -0.467657 -0.459334 -0.443113 -0.431160 -0.414558 -0.399400 -0.394254 -0.386952 -0.380451 -0.377552 -0.364524 -0.358055 -0.357027 -0.349234 -0.333415 -0.331644 -0.320839 -0.313544 -0.312472 -0.291438 -0.288876 -0.284341 -0.281789 -0.278986 -0.275331 -0.258798 -0.222031 -0.197538 -0.190662 -0.082185 -0.042534 -0.019548 0.044673 0.048062 0.075779 0.082482 0.089945 0.102011 0.106917 0.110151 0.126753 0.127104 0.133877 0.137459 0.139907 0.142818 0.145236 0.151464 0.163921 0.168632 0.171992 0.176268 0.179836 0.187590 0.187875 0.197392 0.200614 0.207732 0.213619 0.219184 0.232993 0.235529 0.238723 0.246040 0.252085 0.255353 0.259317 0.264689 0.274848 0.276848 0.291294 0.295781 0.305279 0.305716 0.313830 0.315599 0.326970 0.332835 0.336186 0.340324 0.344741 0.350772 0.356790 0.359312 0.364621 0.372712 0.373060 0.381729 0.403587 0.404450 0.410280 0.416779 0.418175 0.428111 0.434947 0.439520 0.442442 0.462506 0.464949 0.472013 0.488339 0.495904 0.512755 0.523038 0.530872 0.544174 0.551177 0.567467 0.595453 0.606308 0.621548 0.630946 0.665684 0.683053 0.684756 0.709664 0.751087 0.757137 0.779778 0.832355 0.835375 0.850665 0.875351 0.897055 0.908535 0.921247 0.941059 0.949004 0.953193 0.976744 0.990088 0.990988 0.995396 0.999972 1.004479 1.059498 1.067285 1.073055 1.082044 1.085617 1.119254 1.136078 1.140082 1.148552 1.151817 1.178216 1.179495 1.195269 1.225062 1.236143 1.251727 1.353211 1.363715 1.392502 1.439754 1.487426 1.502544 1.803865 22.268503 22.456366 22.481422 22.528747 22.547072 22.564716 22.589814 22.598028 22.640418 22.648873 22.668622 22.676020 22.724148 22.734305 22.777170 31.550329 41.565522</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">29.115937 22.046098 15.956847 15.958742 15.954244 15.955669 15.954689 15.953506 15.954333 15.954414 15.955246 15.952851 15.957246 15.958000 15.959202 15.958022 15.957713 2.526476 1.808482 1.606056 1.471986 1.547836 1.461895 1.692068 1.624331 1.546477 1.527723 1.607675 1.646547 1.416304 1.345274 1.229931 1.619300 1.309784 1.246003 0.916512 1.512060 0.932526 1.398026 1.339597 1.297828 1.190919 1.034945 1.003550 1.315903 1.252068 1.343358 1.184231 1.438608 1.555814 1.118416 1.243000 1.088452 1.383818 1.649952 1.269417 1.024012 1.717923 1.379544 1.300962 1.873100 1.658906 1.524793 1.585032 1.507882 1.779837 2.017085 1.056248 1.088070 1.075117 1.154955 1.184261 1.208349 1.182137 1.866454 1.334460 1.266069 1.191842 1.119586 1.230152 1.218183 1.422861 1.320629 1.139157 0.842042 1.400492 1.442964 1.190421 1.451665 1.505736 1.307668 1.388718 1.463207 1.168983 1.331770 1.635323 1.514424 1.433690 1.266670 1.567333 1.530718 1.275114 1.167858 1.303770 1.106346 1.214634 1.457925 1.534518 1.362794 1.757944 1.316897 1.827096 1.875318 1.728949 1.944122 1.388340 1.880509 1.780418 1.891949 1.498730 1.657050 2.103884 1.449467 1.976241 1.472977 2.230678 2.533427 2.259593 2.175908 1.526647 1.398366 2.359488 2.159013 2.721813 2.275838 1.291180 2.348439 2.754650 1.362011 2.391229 2.388849 1.714912 2.230486 2.577024 3.421514 2.041718 2.038682 2.728947 2.245043 2.121308 1.856195 2.325513 2.901158 2.764759 2.790365 2.853396 2.889858 2.743042 2.871289 2.914269 2.798745 2.923108 2.948708 2.474603 2.943577 2.988087 2.965920 2.960141 2.908349 2.918624 2.483314 2.576592 2.664997 2.827440 2.581161 2.625724 2.542388 2.655647 2.807926 2.605981 2.923168 2.651519 2.688544 2.674752 2.871618 2.738461 3.032334 2.934575 3.736373 2.949140 5.354293 57.410895 57.407723 57.412885 57.408292 57.410201 57.399487 57.404346 57.406646 57.392478 57.400118 57.379150 57.371775 57.392367 57.399389 57.380675 80.068791 105.841812</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.083207067189D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2047.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T13:04:01.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.239196 -0.011705 -0.367330 -0.354217 -0.412818 -0.369003 -0.330269 -0.698537 0.398212 0.434782 0.008776 -0.501044 -0.398956 -0.427521 -0.331902 -0.193534 -0.388290 0.191082 0.191308 0.196455 0.192902 0.216836 0.218397 0.199425 0.201543 0.208305 0.207292 0.218642 0.213004 0.212740 0.283029 0.261502 0.236895 0.248031 0.237199 0.247963</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-9.93392 -9.92189 -9.92119 -9.91810 -9.91688 -9.91198 -9.89888 -9.89884 -9.89866 -9.89212 -9.89195 -9.88193 -0.96824 -0.85946 -0.77460 -0.73829 -0.72924 -0.70297 -0.68270 -0.67242 -0.64011 -0.58871 -0.58374 -0.55585 -0.54699 -0.52953 -0.51819 -0.48572 -0.46766 -0.45933 -0.44311 -0.43116 -0.41456 -0.39940 -0.39425 -0.38695 -0.38045 -0.37755 -0.36452 -0.35806 -0.35703 -0.34923 -0.33341 -0.33164 -0.32084 -0.31354 -0.31247 -0.29144 -0.28888 -0.28434 -0.28179 -0.27899 -0.27533 -0.25880 -0.22203 -0.19754 -0.19066</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.08219 -0.04253 -0.01955 0.04467 0.04806 0.07578 0.08248 0.08995 0.10201 0.10692 0.11015 0.12675 0.12710 0.13388 0.13746 0.13991 0.14282 0.14524 0.15146 0.16392 0.16863 0.17199 0.17627 0.17984 0.18759 0.18787 0.19739 0.20061 0.20773 0.21362 0.21918 0.23299 0.23553 0.23872 0.24604 0.25208 0.25535 0.25932 0.26469 0.27485 0.27685 0.29129 0.29578 0.30528 0.30572 0.31383 0.31560 0.32697 0.33283 0.33619 0.34032 0.34474 0.35077 0.35679 0.35931 0.36462 0.37271 0.37306 0.38173 0.40359 0.40445 0.41028 0.41678 0.41817 0.42811 0.43495 0.43952 0.44244 0.46251 0.46495 0.47201 0.48834 0.49590 0.51275 0.52304 0.53087 0.54417 0.55118 0.56747 0.59545 0.60631 0.62155 0.63095 0.66568 0.68305 0.68476 0.70966 0.75109 0.75714 0.77978 0.83236 0.83537 0.85066 0.87535 0.89705 0.90853 0.92125 0.94106 0.94900 0.95319 0.97674 0.99009 0.99099 0.99540 0.99997 1.00448 1.05950 1.06729 1.07306 1.08204 1.08562 1.11925 1.13608 1.14008 1.14855 1.15182 1.17822 1.17949 1.19527 1.22506 1.23614 1.25173 1.35321 1.36371 1.39250 1.43975 1.48743 1.50254 1.80387 22.26850 22.45637 22.48142 22.52875 22.54707 22.56472 22.58981 22.59803 22.64042 22.64887 22.66862 22.67602 22.72415 22.73431 22.77717 31.55033 41.56552</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="208">1.13233 0.85934 0.94483 0.90893 0.96205 1.16166 1.30518 0.16228 0.36170 0.46040 1.15980 0.83026 0.89073 0.76101 0.94221 1.13961 0.82873 -0.08460 0.27460 0.28563 1.17430 0.81425 0.72313 0.61945 0.85728 0.87946 0.91672 0.05542 0.14258 0.17819 1.17431 0.81424 0.72512 0.61296 0.85540 0.87765 0.91733 0.03597 0.13483 0.19980 1.17427 0.81418 0.72389 0.62529 0.84955 0.88406 0.93515 0.04802 0.13101 0.21886 1.17431 0.81428 0.72433 0.60804 0.85280 0.87962 0.91687 0.04748 0.14300 0.19458 1.17443 0.81412 0.74542 0.62992 0.77637 0.84332 0.95945 0.04699 0.11951 0.20409 1.17426 0.81436 0.72495 0.68480 0.88259 0.89994 0.91696 0.16576 0.19815 0.23191 1.17447 0.81402 0.77735 0.30682 0.79281 0.93384 0.80286 -0.08020 -0.10260 0.19929 1.17432 0.81392 0.75574 0.41014 0.92262 0.90987 0.78649 -0.10930 -0.30359 0.20919 1.17439 0.81385 0.76343 0.40610 0.91041 0.88701 0.77758 -0.01793 0.07862 0.22372 1.17431 0.81401 0.74767 0.57190 0.90454 0.94611 0.78626 0.13040 0.18394 0.23196 1.17433 0.81410 0.74733 0.54747 0.94040 0.90332 0.78992 0.07586 0.08931 0.27657 1.17438 0.81398 0.74947 0.57845 0.91874 0.93472 0.75934 0.09119 0.13815 0.24538 1.17441 0.81404 0.75820 0.52958 0.92133 0.94557 0.73620 0.02382 0.17809 0.23764 1.17438 0.81417 0.75395 0.51362 0.94132 0.90754 0.76760 0.12973 -0.06242 0.25275 1.17444 0.81416 0.77060 0.50152 0.89642 0.93628 0.74272 0.13763 0.17299 0.22391 0.51324 0.29909 0.51323 0.29948 0.51324 0.29560 0.51323 0.29560 0.51157 0.27225 0.51139 0.27221 0.51406 0.29117 0.51404 0.29137 0.51477 0.27923 0.51471 0.27904 0.51126 0.27214 0.51081 0.27841 0.51080 0.27832 0.50771 0.21013 0.51657 0.23254 0.51492 0.25384 0.51541 0.24137 0.51388 0.25851 0.51665 0.24528</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.258708 -0.027972 -0.360778 -0.347625 -0.404285 -0.355308 -0.313628 -0.693680 0.381348 0.430593 -0.017186 -0.491094 -0.358611 -0.403811 -0.318881 -0.192643 -0.370673 0.187668 0.187294 0.191160 0.191173 0.216181 0.216398 0.194769 0.194593 0.206001 0.206251 0.216595 0.210788 0.210878 0.282166 0.250895 0.231235 0.243212 0.227611 0.238072</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">-6.71514330e-01 1.46944148e+00 -1.18863393e-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">-1.7068 3.7349 -0.3021</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1176</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.7217 -101.5609 -105.6197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.2871 -0.0352 -0.5338</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2457 -3.5935 -7.6522 7.2871 -0.0352 -0.5338</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">158.3060 20.3052 22.9525 26.8961 30.4357 6.8995 4.3370 -2.7543 5.4897 -1.5907</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11230.3996 -682.8294 -162.2518 8.0445 -87.1592 40.5418 17.5255 -97.8250 23.1097 -2106.3608 -2088.8147 -148.8501 -1.0002 -38.7558 -11.2703</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">-712.0080626</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.447E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.446E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.3609205,-2.6716657,-5.6892547,5.4177891,-0.0261457,-0.3968739</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6715143 1.4694415 -0.1188634</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.66940603"
                        y3="-0.6051039"
                        z3="-0.05960318">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000030238 0.000001114 0.000004273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020458 -0.000018438 -0.000013629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001447 0.000000977 0.000002478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006618 -0.000002200 -0.000005018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010268 0.000003067 -0.000011883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007252 -0.000005033 0.000003321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002780 0.000000940 0.000000687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012753 0.000008763 -0.000002059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000054040 -0.000027952 -0.000009473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008631 -0.000041570 0.000006087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001093 0.000050342 -0.000013382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000048900 0.000000879 -0.000007210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026287 0.000037867 0.000011318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000031576 0.000002168 0.000012765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006143 -0.000004577 0.000011291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000096 0.000025364 -0.000003879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000023706 -0.000018536 -0.000008067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002220 -0.000004676 0.000009079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001011 0.000007369 0.000009317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002238 0.000007589 -0.000008427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002147 -0.000007920 -0.000008610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002066 0.000004433 -0.000011989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001126 -0.000006626 -0.000006656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001553 -0.000006539 0.000010899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001728 0.000012603 0.000010300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007087 0.000010865 0.000010520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006160 -0.000011805 0.000009315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000955 0.000002828 0.000001808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000441 0.000005725 -0.000007614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002146 -0.000005717 -0.000008131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000013376 -0.000005345 -0.000018911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003855 -0.000008509 0.000012719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006824 0.000000742 0.000021502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001599 -0.000000237 0.000016090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000938 -0.000007729 0.000000484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001857 -0.000000229 -0.000019313</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="4.01747726"
                        y3="-1.59816181"
                        z3="0.1293559"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.35188055"
                        y3="0.38765466"
                        z3="-0.16349371"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.65425012"
                        y3="-0.44399388"
                        z3="-0.13334068"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.08211"
                        y3="-0.49254935"
                        z3="-0.10321978"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-6.93267613"
                        y3="0.42331617"
                        z3="-0.18536035"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8001838"
                        y3="0.34141473"
                        z3="-0.1433142"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-8.22830114"
                        y3="-0.41615737"
                        z3="-0.15640096"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.63464583"
                        y3="-0.09417944"
                        z3="-0.06948889"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.34212149"
                        y3="0.79319214"
                        z3="-0.07656332"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.0259987"
                        y3="-0.62157344"
                        z3="0.02748846"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.66540124"
                        y3="-1.03967842"
                        z3="0.02819098"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.93732403"
                        y3="1.30652839"
                        z3="-0.17218478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.26746282"
                        y3="1.73042903"
                        z3="-0.17527947"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.7225693"
                        y3="1.17296449"
                        z3="-0.07374398"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.70557691"
                        y3="0.18673061"
                        z3="0.02883664"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.2987124"
                        y3="-1.18509191"
                        z3="0.12836877"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.35423289"
                        y3="1.09833547"
                        z3="0.68950507"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.33604121"
                        y3="1.00550046"
                        z3="-1.08592243"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.65742438"
                        y3="-1.15186164"
                        z3="-0.98810332"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.6711925"
                        y3="-1.06625404"
                        z3="0.78551665"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.0730478"
                        y3="-1.20343973"
                        z3="-0.95138689"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.08496748"
                        y3="-1.09799123"
                        z3="0.82326506"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.92900396"
                        y3="1.12988689"
                        z3="0.6697051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.91386247"
                        y3="1.04572989"
                        z3="-1.10339711"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.7337399"
                        y3="0.92070629"
                        z3="-1.08813215"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.75972549"
                        y3="1.04726287"
                        z3="0.71270839"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-9.12793557"
                        y3="0.22498878"
                        z3="-0.19679349"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-8.26921749"
                        y3="-1.11095344"
                        z3="-1.01643002"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.28659546"
                        y3="-1.0228981"
                        z3="0.76693881"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.43586983"
                        y3="-2.10507118"
                        z3="0.10726567"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.13425272"
                        y3="2.04511205"
                        z3="-0.24803799"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.49734714"
                        y3="2.80001875"
                        z3="-0.25445706"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.99190903"
                        y3="2.23317498"
                        z3="-0.15204209"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.77065311"
                        y3="0.43807233"
                        z3="0.03467903"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.05687258"
                        y3="-1.97416008"
                        z3="0.21037132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19NO/c1-2-3-4-5-11-17-14-9-8-13-7-6-10-16-15(13)12-14/h6-10,12H,2-5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,16,15,14,13,17,7,12,10,9,11,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:36ON2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;;s2s10;s9s11;s9;s10s13;s10;s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;/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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131425</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-Jul-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H19NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.66941"
                        y3="-0.6051"
                        z3="-0.0596"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.01748"
                        y3="-1.59816"
                        z3="0.12936"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.35188"
                        y3="0.38766"
                        z3="-0.16349"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-5.65425"
                        y3="-0.44399"
                        z3="-0.13334"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.08211"
                        y3="-0.49255"
                        z3="-0.10322"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-6.93268"
                        y3="0.42332"
                        z3="-0.18536"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.80018"
                        y3="0.34142"
                        z3="-0.14331"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-8.2283"
                        y3="-0.41616"
                        z3="-0.1564"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.63465"
                        y3="-0.09418"
                        z3="-0.06949"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.34212"
                        y3="0.79319"
                        z3="-0.07656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.0260"
                        y3="-0.62157"
                        z3="0.02749"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.6654"
                        y3="-1.03968"
                        z3="0.02819"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.93732"
                        y3="1.30653"
                        z3="-0.17219"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.26746"
                        y3="1.73043"
                        z3="-0.17528"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.72257"
                        y3="1.17296"
                        z3="-0.07374"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.70558"
                        y3="0.18673"
                        z3="0.02884"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.29871"
                        y3="-1.18509"
                        z3="0.12837"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.35423"
                        y3="1.09834"
                        z3="0.68951"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.33604"
                        y3="1.0055"
                        z3="-1.08592"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.65742"
                        y3="-1.15186"
                        z3="-0.9881"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.67119"
                        y3="-1.06625"
                        z3="0.78552"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.07305"
                        y3="-1.20344"
                        z3="-0.95139"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.08497"
                        y3="-1.09799"
                        z3="0.82327"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.9290"
                        y3="1.12989"
                        z3="0.66971"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.91386"
                        y3="1.04573"
                        z3="-1.1034"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.73374"
                        y3="0.92071"
                        z3="-1.08813"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.75973"
                        y3="1.04726"
                        z3="0.71271"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-9.12794"
                        y3="0.22499"
                        z3="-0.19679"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-8.26922"
                        y3="-1.11095"
                        z3="-1.01643"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-8.2866"
                        y3="-1.0229"
                        z3="0.76694"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.43587"
                        y3="-2.10507"
                        z3="0.10727"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.13425"
                        y3="2.04511"
                        z3="-0.24804"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.49735"
                        y3="2.80002"
                        z3="-0.25446"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.99191"
                        y3="2.23318"
                        z3="-0.15204"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.77065"
                        y3="0.43807"
                        z3="0.03468"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.05687"
                        y3="-1.97416"
                        z3="0.21037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 19 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H19NO/c1-2-3-4-5-11-17-14-9-8-13-7-6-10-16-15(13)12-14/h6-10,12H,2-5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,16,15,14,13,17,7,12,10,9,11,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:36ON2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;;s2s10;s9s11;s9;s10s13;s10;s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;/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-10602.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=000131425-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131425</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000059 0.000020 0.089718 0.028693</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.308190e-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">1058.4479632698</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.669406"
                                 y3="-0.605104"
                                 z3="-0.059603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.017477"
                                 y3="-1.598162"
                                 z3="0.129356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.351881"
                                 y3="0.387655"
                                 z3="-0.163494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.65425"
                                 y3="-0.443994"
                                 z3="-0.133341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.08211"
                                 y3="-0.492549"
                                 z3="-0.10322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.932676"
                                 y3="0.423316"
                                 z3="-0.18536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.800184"
                                 y3="0.341415"
                                 z3="-0.143314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-8.228301"
                                 y3="-0.416157"
                                 z3="-0.156401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.634646"
                                 y3="-0.094179"
                                 z3="-0.069489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.342121"
                                 y3="0.793192"
                                 z3="-0.076563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.025999"
                                 y3="-0.621573"
                                 z3="0.027488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.665401"
                                 y3="-1.039678"
                                 z3="0.028191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.937324"
                                 y3="1.306528"
                                 z3="-0.172185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.267463"
                                 y3="1.730429"
                                 z3="-0.175279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.722569"
                                 y3="1.172964"
                                 z3="-0.073744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.705577"
                                 y3="0.186731"
                                 z3="0.028837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.298712"
                                 y3="-1.185092"
                                 z3="0.128369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.354233"
                                 y3="1.098335"
                                 z3="0.689505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.336041"
                                 y3="1.0055"
                                 z3="-1.085922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.657424"
                                 y3="-1.151862"
                                 z3="-0.988103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.671192"
                                 y3="-1.066254"
                                 z3="0.785517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.073048"
                                 y3="-1.20344"
                                 z3="-0.951387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.084967"
                                 y3="-1.097991"
                                 z3="0.823265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.929004"
                                 y3="1.129887"
                                 z3="0.669705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.913862"
                                 y3="1.04573"
                                 z3="-1.103397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.73374"
                                 y3="0.920706"
                                 z3="-1.088132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.759725"
                                 y3="1.047263"
                                 z3="0.712708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-9.127936"
                                 y3="0.224989"
                                 z3="-0.196793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-8.269217"
                                 y3="-1.110953"
                                 z3="-1.01643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.286595"
                                 y3="-1.022898"
                                 z3="0.766939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.43587"
                                 y3="-2.105071"
                                 z3="0.107266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.134253"
                                 y3="2.045112"
                                 z3="-0.248038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.497347"
                                 y3="2.800019"
                                 z3="-0.254457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.991909"
                                 y3="2.233175"
                                 z3="-0.152042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.770653"
                                 y3="0.438072"
                                 z3="0.034679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.056873"
                                 y3="-1.97416"
                                 z3="0.210371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19NO/c1-2-3-4-5-11-17-14-9-8-13-7-6-10-16-15(13)12-14/h6-10,12H,2-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,16,15,14,13,17,7,12,10,9,11,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:36ON2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;;s2s10;s9s11;s9;s10s13;s10;s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.794658 0.000000 3.815362 8.606706 0.000000 4.987992 9.743891 1.545547 0.000000 2.415722 7.188923 1.546192 2.572775 0.000000 6.348387 11.139626 2.581134 1.545738 3.958840 0.000000 1.477012 6.138525 2.552196 3.933293 1.529849 5.133318 0.000000 7.561876 12.306010 3.958888 2.574305 5.147033 1.544085 6.472617 0.000000 1.400605 3.707432 5.010634 6.298941 3.738196 7.585881 2.474589 8.869219 0.000000 4.248278 2.493408 7.705173 9.081219 6.551686 10.282028 5.162544 11.633725 2.849193 0.000000 3.696468 1.395397 7.449035 8.683555 6.110870 10.015603 4.924283 11.257676 2.450738 1.453382 0.000000 2.376528 2.419587 6.187221 7.345626 4.780740 8.724270 3.734583 9.915049 1.402129 2.486318 1.423390 0.000000 2.499719 4.244466 5.368435 6.820167 4.404235 7.919415 2.902796 9.326123 1.436712 2.460834 2.849562 2.464737 0.000000 3.754104 3.772913 6.754176 8.214829 5.793510 9.292535 4.298387 10.713041 2.450812 1.429352 2.479598 2.842072 1.396056 0.000000 5.677598 2.866626 9.108809 10.502213 7.980465 11.679862 6.575912 13.048263 4.279811 1.431737 2.471631 3.775242 3.788880 2.519647 0.000000 6.424580 2.458786 10.061303 11.378479 8.814891 12.642282 7.509328 13.948145 5.079657 2.442300 2.798838 4.222215 4.902101 3.774294 1.396239 0.000000 5.999179 1.346176 9.782263 10.981124 8.412576 12.340675 7.266248 13.551843 4.794033 2.789956 2.343705 3.637599 5.031919 4.216745 2.435820 1.434344 0.000000 4.128052 8.813081 1.110261 2.178508 2.185777 2.805246 2.791000 4.244720 5.185275 7.740403 7.606850 6.422183 5.365299 6.707775 9.109141 10.122612 9.935203 0.000000 4.134197 8.833868 1.110341 2.178559 2.186823 2.809353 2.785694 4.246741 5.191354 7.747132 7.621462 6.437492 5.360402 6.705301 9.116521 10.136427 9.954982 1.777946 0.000000 5.103076 9.749441 2.180490 1.109822 2.801777 2.179874 4.221593 2.800428 6.446138 9.252348 8.758679 7.393863 7.085203 8.471843 10.676382 11.486679 11.012926 3.094521 2.531765 0.000000 5.093599 9.725419 2.180609 1.109862 2.796844 2.180083 4.222436 2.801543 6.437356 9.243405 8.741480 7.375625 7.086591 8.471529 10.666897 11.470545 10.990212 2.535556 3.094685 1.775738 0.000000 2.632637 7.183269 2.188098 2.812216 1.106723 4.257917 2.158643 5.275268 3.969282 6.775415 6.204445 4.841414 4.794807 6.142556 8.196902 8.941905 8.441124 3.103567 2.548071 2.585151 3.128260 0.000000 2.618650 7.153768 2.187672 2.818514 1.106771 4.258704 2.157969 5.280012 3.954765 6.759713 6.180950 4.816798 4.790768 6.135598 8.180433 8.919377 8.412879 2.540231 3.104006 3.146663 2.586695 1.777822 0.000000 6.536410 11.294232 2.808325 2.178757 4.245975 1.109230 5.252379 2.181943 7.697633 10.303703 10.128284 8.887201 7.913223 9.254710 11.675347 12.685933 12.456693 2.575040 3.133872 3.093804 2.533484 4.789650 4.445632 0.000000 6.542781 11.313886 2.807174 2.178740 4.248409 1.109299 5.250478 2.182124 7.703787 10.310352 10.141974 8.901302 7.910518 9.253483 11.682590 12.699215 12.475607 3.125534 2.578194 2.534036 3.093978 4.453507 4.792494 1.775163 0.000000 2.125741 6.395582 2.827324 4.259628 2.187566 5.300125 1.110258 6.695868 2.770718 5.177248 5.126241 4.079637 2.849983 4.183130 6.540378 7.558424 7.441078 3.171518 2.603683 4.438563 4.791878 2.514844 3.091018 5.488580 5.181653 0.000000 2.124989 6.380802 2.814620 4.255229 2.187570 5.287273 1.110240 6.688754 2.765454 5.168785 5.114459 4.068830 2.850321 4.180129 6.531037 7.545789 7.426062 2.595114 3.142327 4.787585 4.446553 3.091875 2.524006 5.170118 5.464739 1.805469 0.000000 8.500271 13.275245 4.778940 3.538087 6.088976 2.204230 7.328872 1.105460 9.768627 12.483574 12.185446 10.869504 10.123230 11.494430 13.883454 14.835278 14.499042 4.933204 4.935788 3.816588 3.818550 6.266697 6.269631 2.530802 2.529362 7.480150 7.469529 0.000000 7.676492 12.349617 4.280052 2.839495 5.303061 2.197954 6.687308 1.106375 9.011620 11.803910 11.353905 9.989642 9.556012 10.945438 13.224653 14.073785 13.616342 4.808146 4.466999 2.612267 3.162079 5.197399 5.501008 3.108148 2.548692 6.844358 7.072574 1.787161 0.000000 7.673284 12.334003 4.282212 2.841632 5.303311 2.198068 6.690548 1.106386 9.008367 11.799861 11.343837 9.979391 9.559752 10.947910 13.219943 14.063743 13.601274 4.468679 4.811899 3.163755 2.615828 5.492387 5.202475 2.546957 3.108339 7.082287 6.847521 1.787136 1.785626 0.000000 2.590354 2.630996 6.307540 7.286074 4.801737 8.747053 4.064496 9.814181 2.171840 3.473833 2.176153 1.092703 3.459140 3.934773 4.645500 4.846535 3.970939 6.642748 6.664406 7.240391 7.214534 4.718477 4.686665 8.986234 9.006180 4.542106 4.529415 10.821997 9.820371 9.804723 0.000000 2.775792 5.338099 4.783274 6.302029 4.099474 7.250906 2.579844 8.717715 2.204277 3.447771 3.943262 3.454945 1.093702 2.157523 4.673721 5.879617 6.103076 4.682081 4.665444 6.656716 6.667235 4.618936 4.624950 7.181190 7.169821 2.336545 2.346463 9.439471 9.009411 9.019620 4.363997 0.000000 4.654155 4.669272 7.262210 8.774214 6.480295 9.725165 4.952359 11.197898 3.446774 2.184638 3.473652 3.938946 2.161239 1.096877 2.762531 4.147562 4.886237 7.122566 7.113847 9.091528 9.096958 6.895121 6.893344 9.617667 9.610884 4.704140 4.704277 11.907196 11.480209 11.487008 5.031648 2.480754 0.000000 6.333629 3.963312 9.524310 10.977627 8.521839 12.061195 7.050628 13.483061 4.940560 2.191130 3.470824 4.670086 4.159175 2.770541 1.096687 2.174850 3.443444 9.452324 9.454627 11.205613 11.201204 8.803000 8.791121 12.000028 12.002603 6.916155 6.909323 14.262007 13.703570 13.702744 5.615428 4.862243 2.560203 0.000000 7.513427 3.425666 11.124414 12.457307 9.897576 13.705103 8.573230 15.024475 6.159929 3.448669 3.891701 5.314827 5.901249 4.689668 2.178639 1.094346 2.193183 11.163684 11.177494 12.571041 12.554930 10.028227 10.005729 13.731805 13.745196 8.591760 8.578939 15.901702 15.155923 15.145671 5.910394 6.834055 4.891169 2.534007 0.000000 6.869500 2.075349 10.679893 11.815665 9.263613 13.214873 8.198800 14.374564 5.745711 3.887216 3.324024 4.493492 6.092540 5.313411 3.430084 2.196773 1.097343 10.865584 10.889050 11.804121 11.777207 9.235754 9.204159 13.359607 13.382290 8.411897 8.395269 15.348631 14.404410 14.385748 4.624007 7.172316 5.973196 4.355130 2.521748 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H19NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.355817"
                                 y3="-0.599196"
                                 z3="-0.025895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.328193"
                                 y3="-1.622714"
                                 z3="0.008838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.034209"
                                 y3="0.413362"
                                 z3="0.007832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-5.340288"
                                 y3="-0.412887"
                                 z3="-0.005857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.768284"
                                 y3="-0.473931"
                                 z3="-0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.614803"
                                 y3="0.460942"
                                 z3="0.030739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.482792"
                                 y3="0.355484"
                                 z3="-0.017108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-7.914198"
                                 y3="-0.37304"
                                 z3="0.01514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.950581"
                                 y3="-0.094279"
                                 z3="-0.01706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.662228"
                                 y3="0.7801"
                                 z3="0.00116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.340368"
                                 y3="-0.637195"
                                 z3="-0.000391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.977774"
                                 y3="-1.048633"
                                 z3="-0.010218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.258946"
                                 y3="1.308949"
                                 z3="-0.015037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.591077"
                                 y3="1.726474"
                                 z3="-0.006646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.044523"
                                 y3="1.152968"
                                 z3="0.011184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.02384"
                                 y3="0.157813"
                                 z3="0.020508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.611404"
                                 y3="-1.215956"
                                 z3="0.019278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.01928"
                                 y3="1.055245"
                                 z3="0.913615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.029774"
                                 y3="1.101304"
                                 z3="-0.863703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.360755"
                                 y3="-1.051806"
                                 z3="-0.913088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.345904"
                                 y3="-1.104947"
                                 z3="0.861793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.776429"
                                 y3="-1.116428"
                                 z3="-0.922492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.759609"
                                 y3="-1.149877"
                                 z3="0.854936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.593839"
                                 y3="1.098543"
                                 z3="0.938162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.607301"
                                 y3="1.153084"
                                 z3="-0.836111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.428318"
                                 y3="1.006536"
                                 z3="-0.914792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.425035"
                                 y3="0.992142"
                                 z3="0.890616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-8.81098"
                                 y3="0.272894"
                                 z3="0.039523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.972418"
                                 y3="-0.998366"
                                 z3="-0.895709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.961009"
                                 y3="-1.049814"
                                 z3="0.88914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.743933"
                                 y3="-2.116021"
                                 z3="-0.010807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.458664"
                                 y3="2.054406"
                                 z3="-0.019967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.825292"
                                 y3="2.798053"
                                 z3="-0.005838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.318153"
                                 y3="2.21497"
                                 z3="0.011497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.09018"
                                 y3="0.403668"
                                 z3="0.028645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.366615"
                                 y3="-2.012043"
                                 z3="0.027127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19NO/c1-2-3-4-5-11-17-14-9-8-13-7-6-10-16-15(13)12-14/h6-10,12H,2-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,4,3,5,16,15,14,13,17,7,12,10,9,11,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:36ON2CCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;s1;;s2s10;s9s11;s9;s10s13;s10;s15;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2928694 0.1173818 0.1121446</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= 9870 NPrTT= 49869 LenC2= 7900 LenP2D= 25368.</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= 208 RedAO= T EigKep= 4.78D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 192 192 192 192 192 MxSgAt= 36 MxSgA2= 36.</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">-711.716968098008</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.815805124992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098837026984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.993034229026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177229104034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-711.992717497889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000316731137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.006655791101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013938293213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.007845735318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001189944217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.007941696778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095961460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.007952854398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011157620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008094249470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141395073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008094188718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008094487147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008094512113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008094519466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008094519869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008094519956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-712.008094519950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-712.008094520</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">7.083205329679e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.771905263595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.293128672838e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240953950.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151674 IEndB=      151674 NGot=  2818572288 MDV=  2582182899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2582182899 LenY=  2582139194</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=  21736 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 2818571716 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=240812953.</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= 21736 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 6.16D+02 1.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 2.00D+02 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 7.38D-01 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 2.73D-04 1.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 4.09D-08 2.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 4.54D-12 2.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 9.93D-16 3.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 507 with 111 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 183.25 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">294.195 -8.471 160.795 0.847 -0.063 94.763</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">491.238 -23.211 343.657 2.368 -0.294 155.235</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">PT1399.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T13:07:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.79172 -13.99204 -9.96990 -9.95632 -9.94092 -9.93392 -9.92189 -9.92120 -9.91811 -9.91689 -9.91198 -9.89889 -9.89885 -9.89866 -9.89212 -9.89195 -9.88193 -0.96824 -0.85946 -0.77461 -0.73829 -0.72925 -0.70297 -0.68270 -0.67242 -0.64011 -0.58871 -0.58374 -0.55585 -0.54700 -0.52953 -0.51819 -0.48572 -0.46766 -0.45934 -0.44311 -0.43116 -0.41456 -0.39940 -0.39426 -0.38695 -0.38045 -0.37755 -0.36453 -0.35806 -0.35703 -0.34923 -0.33342 -0.33165 -0.32084 -0.31355 -0.31247 -0.29144 -0.28888 -0.28434 -0.28179 -0.27899 -0.27533 -0.25880 -0.22203 -0.19754 -0.19066</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.08219 -0.04254 -0.01956 0.04467 0.04806 0.07578 0.08248 0.08994 0.10201 0.10690 0.11015 0.12675 0.12710 0.13387 0.13746 0.13991 0.14282 0.14523 0.15146 0.16392 0.16863 0.17198 0.17627 0.17983 0.18758 0.18787 0.19739 0.20061 0.20773 0.21362 0.21918 0.23299 0.23553 0.23872 0.24603 0.25208 0.25530 0.25930 0.26469 0.27484 0.27684 0.29128 0.29577 0.30526 0.30571 0.31383 0.31559 0.32696 0.33282 0.33619 0.34032 0.34474 0.35077 0.35680 0.35928 0.36461 0.37271 0.37307 0.38167 0.40358 0.40444 0.41026 0.41675 0.41817 0.42811 0.43495 0.43951 0.44242 0.46250 0.46494 0.47201 0.48834 0.49590 0.51275 0.52304 0.53087 0.54418 0.55118 0.56747 0.59546 0.60630 0.62158 0.63094 0.66568 0.68308 0.68476 0.70966 0.75109 0.75715 0.77979 0.83235 0.83537 0.85066 0.87534 0.89705 0.90852 0.92124 0.94106 0.94901 0.95318 0.97671 0.99009 0.99098 0.99540 0.99996 1.00448 1.05946 1.06729 1.07306 1.08204 1.08562 1.11924 1.13608 1.14008 1.14855 1.15182 1.17822 1.17949 1.19526 1.22507 1.23614 1.25172 1.35319 1.36370 1.39249 1.43975 1.48742 1.50254 1.80387 22.26850 22.45636 22.48142 22.52874 22.54707 22.56471 22.58981 22.59803 22.64042 22.64887 22.66862 22.67602 22.72414 22.73430 22.77716 31.55032 41.56552</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.258696 -0.027929 -0.360789 -0.347637 -0.404338 -0.355318 -0.313572 -0.693672 0.381264 0.430659 -0.017242 -0.491114 -0.358580 -0.403825 -0.318929 -0.192610 -0.370721 0.187673 0.187304 0.191163 0.191182 0.216192 0.216410 0.194773 0.194597 0.205978 0.206256 0.216593 0.210787 0.210877 0.282187 0.250903 0.231261 0.243233 0.227607 0.238071</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.258696 -0.027929 0.014188 0.034709 0.028264 0.034052 0.098663 -0.055415 0.381264 0.430659 -0.017242 -0.208926 -0.107677 -0.172563 -0.075697 0.034997 -0.132650</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">-6.65587472e-01 1.47691150e+00 7.03901778e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.94194755e+02 -8.47078881e+00 1.60794676e+02 8.47185903e-01 -6.27235656e-02 9.47631210e+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">-0.0006 -0.0005 0.0007 4.4159 6.5242 20.3655 25.2339 39.0852 56.9271</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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