<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292419</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.49683"
                        y3="-1.20595"
                        z3="-1.98513"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.0839"
                        y3="0.2954"
                        z3="0.48187"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4783"
                        y3="0.06773"
                        z3="0.26107"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.83675"
                        y3="-0.85606"
                        z3="0.22404"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.33296"
                        y3="1.1654"
                        z3="-0.04734"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.26079"
                        y3="-0.37079"
                        z3="0.21162"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.26631"
                        y3="-0.32322"
                        z3="0.04983"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.70827"
                        y3="0.95232"
                        z3="-0.14506"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.04256"
                        y3="-1.20497"
                        z3="0.45685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.42237"
                        y3="-1.39617"
                        z3="0.35236"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.78268"
                        y3="2.54087"
                        z3="-0.25706"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.08525"
                        y3="-0.56562"
                        z3="-0.91733"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.81899"
                        y3="0.2763"
                        z3="1.31919"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.74494"
                        y3="-0.5132"
                        z3="-0.06551"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.41919"
                        y3="-0.13885"
                        z3="-0.95417"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.14888"
                        y3="0.71369"
                        z3="1.30099"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.94312"
                        y3="0.50519"
                        z3="0.17037"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5959"
                        y3="-1.38703"
                        z3="-0.72892"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.70067"
                        y3="-1.59664"
                        z3="1.04834"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.26294"
                        y3="1.14625"
                        z3="0.02694"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.3654"
                        y3="1.78888"
                        z3="-0.37746"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.41202"
                        y3="-2.05494"
                        z3="0.70624"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.83543"
                        y3="-2.39024"
                        z3="0.51051"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.29746"
                        y3="2.91567"
                        z3="0.65674"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.04368"
                        y3="2.56471"
                        z3="-1.06941"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.56415"
                        y3="3.26614"
                        z3="-0.51981"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.19936"
                        y3="0.44278"
                        z3="2.20413"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.11221"
                        y3="-0.19579"
                        z3="-1.05111"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.04767"
                        y3="-1.55897"
                        z3="0.07004"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.27971"
                        y3="0.0784"
                        z3="0.69075"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.03355"
                        y3="-0.30264"
                        z3="-1.83296"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.56307"
                        y3="1.2159"
                        z3="2.17249"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.97868"
                        y3="0.84515"
                        z3="0.16121"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.12414"
                        y3="-1.3176"
                        z3="-2.74071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C15H17NO"/>
               <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/C15H17NO/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,16-17H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,16,17,13,15,10,9,8,4,7,5,6,3,12,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s3;s7s9;s5;s1s6;s6;s7;s12;s13;s15s16;s4;s4;s2;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;s17;s1;/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-15828.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=000292419.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292419</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 34 3 4 20 5 9 6 18 19 8 11 12 13 8 10 14 21 10 22 23 24 25 26 15 16 27 28 29 30 17 31 17 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3771 0.9884 1.43 1.4966 1.0253 1.4249 1.4059 1.5045 1.1172 1.1164 1.3951 1.4962 1.4115 1.3989 1.4058 1.3982 1.4952 1.0889 1.3969 1.0873 1.088 1.1004 1.0985 1.0981 1.401 1.4001 1.0931 1.0987 1.0971 1.099 1.3978 1.0847 1.3974 1.0878 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">12 3 3 4 2 2 5 2 2 2 6 6 18 3 3 8 4 4 12 8 8 10 5 5 7 3 3 10 7 7 9 5 5 5 24 24 25 1 1 6 6 6 16 7 7 7 28 28 29 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">34 4 20 20 5 9 9 6 18 19 18 19 19 8 11 11 12 13 13 10 14 14 7 21 21 10 22 22 9 23 23 24 25 26 25 26 26 6 15 15 16 27 27 28 29 30 29 30 30 17 31 31 17 32 32 16 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">111.9686 116.7909 113.1703 110.7281 119.7113 120.9295 119.1285 109.6036 112.3338 107.9489 110.5068 109.5978 106.7536 119.2597 121.1917 119.5469 120.9945 121.355 117.6477 119.1213 119.8098 121.0688 121.3432 119.5061 119.1507 120.6593 120.4551 118.8801 120.4877 120.2263 119.2859 111.0316 111.7797 112.2711 108.0632 106.7115 106.7078 115.7721 121.8749 122.353 120.8789 119.0279 120.0924 111.2881 112.6093 111.0816 107.0971 107.4054 107.087 118.4286 120.9699 120.6016 120.251 119.7018 120.0472 120.4406 119.5417 120.0177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">34 34 4 4 20 20 3 3 3 20 20 20 2 2 9 9 2 2 5 5 2 2 18 18 19 19 3 3 11 11 3 3 3 8 8 8 4 4 13 13 4 4 12 12 10 10 14 14 8 8 14 14 8 8 8 10 10 10 3 3 22 22 1 1 6 6 6 6 27 27 12 12 31 31 13 13 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">12 12 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">6 15 5 9 5 9 6 18 19 6 18 19 8 11 8 11 10 22 10 22 12 13 12 13 12 13 7 21 7 21 24 25 26 24 25 26 1 15 1 15 16 27 16 27 5 21 5 21 9 23 9 23 28 29 30 28 29 30 7 23 7 23 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-179.6457 0.2471 -154.6994 30.8664 -24.3545 161.2113 167.7583 44.5046 -72.9248 36.2777 -86.9761 155.5945 -174.4081 5.1129 0.1267 179.6477 174.4271 -4.7087 -0.039 -179.1748 -122.219 58.4108 2.1059 -177.2643 119.4833 -59.8869 -0.2275 179.8093 -179.7565 0.2804 -62.5798 58.1749 178.0548 116.9399 -122.3055 -2.4255 0.6191 -179.2732 -179.9881 0.1196 179.45 -0.8669 0.0595 179.7426 0.236 -179.8007 -179.8896 0.0737 -0.1437 179.7646 179.9835 -0.1081 57.509 177.7776 -62.1127 -122.6192 -2.3505 117.7592 0.0485 -179.8607 179.1977 -0.7114 179.9411 -0.0514 -0.1731 179.8344 -0.1814 179.9244 -179.8612 0.2447 0.0475 -179.9722 -179.9599 0.0203 0.1261 -179.854 -179.9801 0.0398</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 47379 LenC2= 8236 LenP2D= 26748.</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= 204 RedAO= T EigKep= 5.21D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 14 out of a maximum of 181</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="96">0.00113 0.00270 0.00411 0.00629 0.00829 0.01155 0.01489 0.01522 0.01564 0.01814 0.01905 0.01974 0.02002 0.02024 0.02064 0.02076 0.02093 0.02097 0.02101 0.02105 0.02110 0.02117 0.02123 0.02128 0.02243 0.05080 0.06519 0.07068 0.07160 0.07177 0.07183 0.09812 0.13462 0.15229 0.15455 0.15785 0.15992 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16025 0.16064 0.16079 0.16124 0.16573 0.21755 0.22027 0.22341 0.22552 0.23095 0.23427 0.24373 0.24529 0.24959 0.24971 0.25272 0.27661 0.29828 0.31139 0.31891 0.32469 0.32851 0.32998 0.33588 0.33784 0.33814 0.33842 0.33930 0.33991 0.34346 0.34652 0.34844 0.34996 0.35069 0.35166 0.35369 0.36107 0.38939 0.40657 0.41610 0.41726 0.41844 0.43540 0.44616 0.44914 0.45578 0.45670 0.45721 0.46014 0.46409 0.48202 0.49924 0.52716</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.03626614D-09.</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">0.00053540 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.66582 1.86928 2.65366 2.77301 1.92809 2.71512 2.68788 2.87742 2.09731 2.09783 2.66338 2.86867 2.68433 2.67549 2.68553 2.67142 2.87211 2.07634 2.66900 2.06791 2.07351 2.09548 2.09865 2.08412 2.67303 2.67169 2.07051 2.09191 2.08676 2.09270 2.66835 2.07520 2.66991 2.06906 2.06988 1.93312 2.14353 2.04780 2.02404 2.08122 2.12911 2.07267 1.94422 1.96055 1.89248 1.90875 1.90090 1.85387 2.07628 2.09489 2.11199 2.09957 2.12785 2.05551 2.04687 2.11160 2.12471 2.14394 2.06350 2.07573 2.10593 2.10015 2.07702 2.12060 2.08576 2.07679 1.94820 1.95877 1.93665 1.86962 1.87881 1.86748 2.03856 2.12697 2.11764 2.12204 2.06310 2.09800 1.94888 1.94166 1.94874 1.87724 1.86751 1.87584 2.09022 2.09631 2.09665 2.08808 2.09630 2.09880 2.09283 2.08831 2.10205 3.10522 -0.04196 -3.07812 0.08411 -0.33989 2.82234 -2.97249 1.16242 -0.88094 0.56741 -1.58086 2.65896 -3.11725 0.01652 0.00438 3.13815 3.10850 -0.04680 -0.01255 3.11533 -2.54460 0.62153 -0.36699 2.79913 1.65203 -1.46503 0.00566 3.14091 -3.12803 0.00722 -1.02460 1.07456 -3.12026 2.10901 -2.07502 0.01335 0.00661 -3.12943 3.12467 -0.01137 3.12723 -0.00343 0.00958 -3.12108 -0.00734 3.14063 3.13467 -0.00054 -0.00106 -3.13324 3.14011 0.00793 0.99398 3.09152 -1.09600 -2.14717 -0.04963 2.04603 0.01103 -3.13993 -3.11703 0.01519 -3.13018 0.00945 0.00557 -3.13798 -0.00199 -3.13918 3.12846 -0.00873 0.00238 3.14083 -3.13726 0.00120 -0.00415 3.14061 3.13304 -0.00539</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">-0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">-0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00004 0.00008 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00001 -0.00005 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00014 0.00007 0.00024 0.00016 0.00005 0.00005 0.00003 -0.00003 -0.00003 -0.00006 -0.00005 -0.00002 0.00002 0.00005 0.00007 0.00002 0.00000 -0.00005 0.00044 0.00045 0.00041 0.00042 0.00046 0.00047 -0.00002 -0.00002 -0.00006 -0.00005 0.00025 0.00028 0.00029 0.00028 0.00031 0.00032 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">-0.00004 -0.00001 0.00007 0.00004 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00002 -0.00004 0.00005 -0.00001 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00007 0.00009 -0.00029 -0.00013 -0.00024 -0.00020 -0.00023 -0.00003 0.00002 -0.00002 0.00006 0.00014 -0.00009 -0.00002 -0.00009 -0.00003 0.00008 0.00014 0.00019 0.00018 0.00015 0.00013 0.00015 0.00013 0.00004 0.00003 -0.00003 -0.00004 0.00052 0.00050 0.00052 0.00059 0.00057 0.00059 0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00005 -0.00007 -0.00001 -0.00004 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00007 -0.00004 -0.00005 -0.00005 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">-0.00006 -0.00001 0.00005 0.00005 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00004 0.00005 0.00001 0.00003 -0.00004 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00007 0.00017 -0.00006 0.00004 -0.00019 -0.00014 -0.00021 -0.00006 -0.00001 -0.00008 0.00001 0.00012 -0.00008 0.00003 -0.00001 0.00000 0.00008 0.00009 0.00064 0.00063 0.00056 0.00055 0.00061 0.00060 0.00002 0.00001 -0.00009 -0.00010 0.00076 0.00077 0.00081 0.00087 0.00088 0.00091 0.00004 -0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00005 0.00001 0.00002 -0.00003 -0.00005 -0.00001 -0.00002 0.00008 0.00008 0.00008 0.00006 0.00005 0.00005 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.66576 1.86927 2.65371 2.77307 1.92812 2.71511 2.68789 2.87744 2.09730 2.09782 2.66340 2.86867 2.68434 2.67549 2.68554 2.67142 2.87212 2.07635 2.66901 2.06791 2.07352 2.09548 2.09865 2.08413 2.67305 2.67169 2.07051 2.09192 2.08677 2.09270 2.66834 2.07521 2.66992 2.06906 2.06989 1.93312 2.14357 2.04776 2.02400 2.08118 2.12914 2.07268 1.94420 1.96049 1.89252 1.90876 1.90088 1.85393 2.07626 2.09491 2.11199 2.09957 2.12783 2.05554 2.04687 2.11158 2.12473 2.14396 2.06350 2.07571 2.10595 2.10012 2.07704 2.12058 2.08577 2.07680 1.94824 1.95875 1.93663 1.86962 1.87877 1.86753 2.03857 2.12700 2.11760 2.12204 2.06305 2.09805 1.94888 1.94166 1.94874 1.87724 1.86751 1.87584 2.09024 2.09630 2.09665 2.08806 2.09632 2.09879 2.09284 2.08830 2.10204 3.10522 -0.04190 -3.07805 0.08427 -0.33995 2.82237 -2.97268 1.16228 -0.88114 0.56735 -1.58088 2.65889 -3.11723 0.01664 0.00430 3.13818 3.10849 -0.04680 -0.01247 3.11542 -2.54396 0.62216 -0.36644 2.79968 1.65265 -1.46442 0.00568 3.14092 -3.12812 0.00712 -1.02384 1.07533 -3.11945 2.10988 -2.07414 0.01426 0.00665 -3.12945 3.12472 -0.01138 3.12723 -0.00342 0.00957 -3.12108 -0.00731 3.14068 3.13468 -0.00052 -0.00110 -3.13329 3.14010 0.00791 0.99406 3.09160 -1.09592 -2.14712 -0.04958 2.04608 0.01101 -3.13994 -3.11706 0.01517 -3.13022 0.00943 0.00560 -3.13794 -0.00197 -3.13916 3.12847 -0.00872 0.00236 3.14082 -3.13729 0.00117 -0.00415 3.14060 3.13303 -0.00540</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">0.000021 0.000004 0.001867 0.000535</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">-1.548385e-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">12 34 3 4 20 5 9 6 18 19 8 11 12 13 8 10 14 21 10 22 23 24 25 26 15 16 27 28 29 30 17 31 17 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4107 0.9892 1.4043 1.4674 1.0203 1.4368 1.4224 1.5227 1.1099 1.1101 1.4094 1.518 1.4205 1.4158 1.4211 1.4137 1.5199 1.0988 1.4124 1.0943 1.0973 1.1089 1.1106 1.1029 1.4145 1.4138 1.0957 1.107 1.1043 1.1074 1.412 1.0981 1.4129 1.0949 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">12 3 3 4 2 2 5 2 2 2 6 6 18 3 3 8 4 4 12 8 8 10 5 5 7 3 3 10 7 7 9 5 5 5 24 24 25 1 1 6 6 6 16 7 7 7 28 28 29 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">34 4 20 20 5 9 9 6 18 19 18 19 19 8 11 11 12 13 13 10 14 14 7 21 21 10 22 22 9 23 23 24 25 26 25 26 26 6 15 15 16 27 27 28 29 30 29 30 30 17 31 31 17 32 32 16 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">110.7597 122.8151 117.3303 115.9688 119.245 121.9892 118.7554 111.3957 112.331 108.431 109.3635 108.9138 106.219 118.962 120.0286 121.0078 120.2967 121.9168 117.7721 117.2769 120.986 121.7371 122.8386 118.2299 118.9305 120.6611 120.3296 119.0047 121.5013 119.5055 118.991 111.6238 112.2294 110.962 107.1213 107.6477 106.9986 116.8008 121.8666 121.3318 121.5837 118.2068 120.2065 111.6625 111.2492 111.6543 107.5578 107.0002 107.4775 119.7608 120.1096 120.1295 119.6381 120.1089 120.2524 119.9102 119.6511 120.4384</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">34 34 4 4 20 20 3 3 3 20 20 20 2 2 9 9 2 2 5 5 2 2 18 18 19 19 3 3 11 11 3 3 3 8 8 8 4 4 13 13 4 4 12 12 10 10 14 14 8 8 14 14 8 8 8 10 10 10 3 3 22 22 1 1 6 6 6 6 27 27 12 12 31 31 13 13 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">12 12 3 3 3 3 4 4 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">6 15 5 9 5 9 6 18 19 6 18 19 8 11 8 11 10 22 10 22 12 13 12 13 12 13 7 21 7 21 24 25 26 24 25 26 1 15 1 15 16 27 16 27 5 21 5 21 9 23 9 23 28 29 30 28 29 30 7 23 7 23 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">177.9159 -2.4041 -176.3636 4.8189 -19.4744 161.708 -170.311 66.6019 -50.474 32.5104 -90.5768 152.3473 -178.6051 0.9466 0.2509 179.8026 178.104 -2.6815 -0.7191 178.4954 -145.7946 35.6111 -21.0272 160.3784 94.6546 -83.9398 0.3242 179.9609 -179.223 0.4137 -58.7052 61.5676 -178.7775 120.8372 -118.8901 0.7649 0.3787 -179.3032 179.0303 -0.6516 179.1773 -0.1965 0.549 -178.8248 -0.4208 179.945 179.6032 -0.0311 -0.0609 -179.5214 179.915 0.4544 56.9509 177.1312 -62.7963 -123.024 -2.8438 117.2287 0.6321 -179.9046 -178.5927 0.8706 -179.3463 0.5414 0.3194 -179.793 -0.1138 -179.8615 179.2476 -0.5 0.1361 179.9562 -179.7515 0.0686 -0.2375 179.9438 179.5098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.496833"
                                 y3="-1.205945"
                                 z3="-1.985125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.083903"
                                 y3="0.295397"
                                 z3="0.481874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.4783"
                                 y3="0.06773"
                                 z3="0.261066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.836748"
                                 y3="-0.856063"
                                 z3="0.224035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.332962"
                                 y3="1.1654"
                                 z3="-0.04734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.260793"
                                 y3="-0.370788"
                                 z3="0.211617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.266306"
                                 y3="-0.323218"
                                 z3="0.049825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.708272"
                                 y3="0.952317"
                                 z3="-0.14506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.042559"
                                 y3="-1.204973"
                                 z3="0.456848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.422373"
                                 y3="-1.396165"
                                 z3="0.352362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.782682"
                                 y3="2.54087"
                                 z3="-0.257057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.085248"
                                 y3="-0.565622"
                                 z3="-0.917327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.818993"
                                 y3="0.276301"
                                 z3="1.319187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.744944"
                                 y3="-0.513204"
                                 z3="-0.06551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.419191"
                                 y3="-0.138852"
                                 z3="-0.954172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.148883"
                                 y3="0.713693"
                                 z3="1.30099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.943117"
                                 y3="0.505189"
                                 z3="0.170367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5959"
                                 y3="-1.387033"
                                 z3="-0.728918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.700671"
                                 y3="-1.59664"
                                 z3="1.048344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.262936"
                                 y3="1.146252"
                                 z3="0.026937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.365398"
                                 y3="1.78888"
                                 z3="-0.377461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.412022"
                                 y3="-2.05494"
                                 z3="0.706243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.835429"
                                 y3="-2.390236"
                                 z3="0.510507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.297455"
                                 y3="2.91567"
                                 z3="0.656737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.043676"
                                 y3="2.564714"
                                 z3="-1.06941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.56415"
                                 y3="3.26614"
                                 z3="-0.519811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.199361"
                                 y3="0.442776"
                                 z3="2.204135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.112205"
                                 y3="-0.195791"
                                 z3="-1.051112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.047665"
                                 y3="-1.558971"
                                 z3="0.07004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.279712"
                                 y3="0.078402"
                                 z3="0.690754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.033554"
                                 y3="-0.302638"
                                 z3="-1.832958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.563068"
                                 y3="1.215895"
                                 z3="2.17249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.978677"
                                 y3="0.845152"
                                 z3="0.161211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.12414"
                                 y3="-1.317597"
                                 z3="-2.740708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,16-17H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,16,17,13,15,10,9,8,4,7,5,6,3,12,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s3;s7s9;s5;s1s6;s6;s7;s12;s13;s15s16;s4;s4;s2;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.873023 0.000000 4.740180 1.430011 0.000000 2.785442 1.496643 2.492832 0.000000 5.718847 2.468854 1.424935 3.769220 0.000000 2.361965 2.452436 3.765044 1.504510 4.850723 0.000000 7.117603 4.249923 2.823197 5.133754 2.441975 6.529277 0.000000 6.822555 3.736394 2.433148 4.905474 1.395146 6.124342 1.405835 0.000000 5.154543 2.467401 1.405878 2.909699 2.440739 4.390312 2.426563 2.791199 0.000000 6.366870 3.744801 2.435312 4.295147 2.812151 5.776641 1.398201 2.417547 1.396910 0.000000 5.944669 2.911017 2.545098 4.316482 1.496231 5.004708 3.803362 2.498788 3.822111 4.308158 0.000000 1.377112 3.569683 4.755598 2.538270 5.754156 1.411453 7.418860 7.003745 5.347105 6.682144 5.812314 0.000000 3.635838 3.021302 4.430559 2.531976 5.403752 1.398936 7.223030 6.723556 5.154851 6.533494 5.365466 2.404521 0.000000 8.490683 5.744637 4.318378 6.596973 3.802586 8.011798 1.495248 2.510401 3.802507 2.519638 5.006354 8.871338 8.711011 0.000000 2.428376 4.746436 6.024938 3.838810 6.936497 2.464050 8.745276 8.240204 6.699388 8.048478 6.791915 1.401033 2.810898 10.209775 0.000000 4.148835 4.331559 5.758811 3.820236 6.635989 2.434690 8.570648 7.992677 6.536651 7.916774 6.399184 2.772886 1.400089 10.062823 2.426037 0.000000 3.682177 5.041030 6.436940 4.326448 7.309213 2.822038 9.247392 8.668676 7.197666 8.580775 7.040104 2.404452 2.425712 10.739060 1.397811 1.397351 0.000000 2.285694 2.181449 2.720057 1.117164 3.944324 2.165463 5.037776 4.933492 2.898388 4.161222 4.616138 2.628130 3.450153 6.435059 4.028182 4.599703 4.825714 0.000000 3.546939 2.125147 2.852691 1.116448 4.246448 2.153324 5.223936 5.230695 2.833475 4.186176 4.999010 3.257770 2.840520 6.630268 4.467953 4.158321 4.815275 1.792644 0.000000 3.817266 1.025290 2.061536 2.092217 2.597031 2.515343 4.761712 3.979659 3.320902 4.489019 2.492020 3.433306 2.993351 6.233535 4.459655 4.112287 4.726058 2.664529 2.959449 0.000000 7.657922 4.615208 3.421317 5.866843 2.151396 6.994111 2.157163 1.088881 3.880053 3.400948 2.692658 7.832449 7.535382 2.701861 9.012089 8.744496 9.412568 5.901222 6.257773 4.690201 0.000000 4.821141 2.708934 2.169862 2.593607 3.433163 4.070699 3.402452 3.878283 1.087299 2.144931 4.710287 5.007942 4.869484 4.663343 6.358570 6.240410 6.872352 2.556861 2.188731 3.676217 4.967071 0.000000 6.908565 4.613826 3.414656 4.925951 3.900147 6.428952 2.161122 3.408606 2.149909 1.088027 5.396177 7.298198 7.214272 2.738849 8.680597 8.602818 9.249976 4.709487 4.636299 5.434812 4.305156 2.454310 0.000000 6.193849 2.892942 2.880976 4.355229 2.152079 4.864161 4.435405 3.210868 4.192235 4.816621 1.100427 5.814220 4.934598 5.662065 6.678711 5.909853 6.707586 4.900825 4.950435 2.441784 3.428045 4.972177 5.883480 0.000000 5.252771 2.911605 2.862515 4.112263 2.159853 4.601925 4.469696 3.248741 4.187812 4.834066 1.098461 5.183642 5.085513 5.708180 6.096348 6.000645 6.451386 4.291905 4.984425 2.218388 3.480596 4.962844 5.902673 1.779651 0.000000 6.910878 3.997538 3.466795 5.395551 2.165591 6.086239 4.013142 2.608300 4.606167 4.820199 1.098066 6.837844 6.426452 4.960573 7.781368 7.409124 8.028590 5.628646 6.063398 3.575650 2.333893 5.580726 5.888319 1.763976 1.762356 0.000000 4.511837 2.863773 4.176286 2.732122 5.112072 2.153088 6.858035 6.377968 4.874626 6.197956 5.129925 3.397821 1.093065 8.317281 3.903952 2.165572 3.415890 3.810786 2.782291 2.997467 7.181413 4.639435 6.878446 4.553830 5.073067 6.171086 0.000000 8.718275 6.239530 4.823311 7.095767 4.140420 8.469487 2.153054 2.813890 4.455829 3.262795 5.183108 9.205858 9.252431 1.098655 10.531996 10.566431 11.144664 6.820670 7.265354 6.603461 2.728380 5.351304 3.526748 5.981618 5.771543 4.985573 8.949108 0.000000 8.795270 6.258973 4.854044 6.921917 4.608144 8.394182 2.168118 3.438836 4.039283 2.645443 5.925012 9.239683 9.140362 1.097106 10.612296 10.519022 11.183385 6.693643 6.818984 6.866132 3.773379 4.705308 2.403955 6.552184 6.583542 5.980343 8.750702 1.766184 0.000000 9.264859 6.203126 4.820612 7.192708 4.159709 8.565721 2.150789 2.841587 4.433422 3.233148 5.213959 9.523821 9.122528 1.099049 10.826796 10.465733 11.242991 7.171960 7.187446 6.662372 2.780542 5.314677 3.478675 5.733597 6.057722 5.043069 8.620775 1.771253 1.766387 0.000000 2.697049 5.648403 6.850281 4.706451 7.720695 3.445742 9.488556 8.991298 7.491915 8.801939 7.551826 2.168741 3.895570 10.924478 1.084681 3.411334 2.161961 4.699744 5.361923 5.321399 9.738235 7.145877 9.407909 7.525806 6.762946 8.496213 4.988628 11.173658 11.313407 11.597599 0.000000 5.236449 5.029894 6.439717 4.687744 7.244683 3.415122 9.210452 8.593927 7.241432 8.596685 6.922918 3.860664 2.157026 10.688945 3.410580 1.087781 2.158249 5.561639 4.908377 4.806182 9.303121 6.967779 9.289840 6.287485 6.615497 7.889818 2.487132 11.240370 11.167266 11.002514 4.309398 0.000000 4.575696 6.095895 7.498057 5.416411 8.320420 3.911996 10.311992 9.692382 8.284361 9.666425 7.955445 3.394917 3.412932 11.804229 2.155073 2.159751 1.089974 5.894851 5.882746 5.725241 10.400994 7.958016 10.339556 7.581206 7.333810 8.905328 4.314936 12.196012 12.264625 12.293755 2.487446 2.487296 0.000000 0.988375 4.824762 5.666766 3.772914 6.572630 3.218391 7.962070 7.653218 6.077156 7.240862 6.718124 1.972739 4.372227 9.298623 2.501661 4.638056 3.886590 3.231736 4.506438 4.681549 8.445609 5.744729 7.756066 7.000977 5.936014 7.635422 5.329691 9.456387 9.595862 10.107234 2.345211 5.712146 4.609447 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2261423 0.1930474 0.1845452</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.91181 -9.90971 -9.90932 -9.90374 -9.89943 -9.89321 -9.88479 -9.88304 -9.87962 -9.87895 -9.87885 -9.87227 -0.98780 -0.84022 -0.78553 -0.76062 -0.70852 -0.69225 -0.67780 -0.67115 -0.61921 -0.61358 -0.58736 -0.57627 -0.54205 -0.51975 -0.50264 -0.49706 -0.46246 -0.44084 -0.43745 -0.42173 -0.39392 -0.39153 -0.38103 -0.38012 -0.37666 -0.36745 -0.35935 -0.35734 -0.35446 -0.34831 -0.33969 -0.33527 -0.31799 -0.31580 -0.30109 -0.29798 -0.29264 -0.28653 -0.27988 -0.23775 -0.22576 -0.20379 -0.19986 -0.15507</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.04354 -0.02518 -0.01494 -0.00124 0.02716 0.07046 0.08858 0.09458 0.10958 0.11231 0.11639 0.12684 0.13033 0.13278 0.14227 0.14756 0.15387 0.15585 0.16862 0.16906 0.17203 0.17740 0.18162 0.18309 0.19097 0.19509 0.19940 0.21989 0.23296 0.23924 0.24983 0.25142 0.25348 0.26227 0.26457 0.27030 0.27471 0.27828 0.29245 0.29490 0.30785 0.32403 0.33097 0.33428 0.34140 0.34903 0.35651 0.36195 0.36760 0.37102 0.38154 0.38825 0.39327 0.39920 0.40331 0.40873 0.41056 0.41536 0.41972 0.42170 0.42567 0.43066 0.44307 0.45200 0.45667 0.46636 0.47830 0.49439 0.49729 0.50224 0.51568 0.52391 0.54477 0.55360 0.57767 0.58974 0.61990 0.62754 0.64038 0.65912 0.67085 0.67693 0.68093 0.70325 0.72325 0.72973 0.74245 0.75197 0.78255 0.79012 0.83127 0.86203 0.87045 0.90623 0.91667 0.92395 0.93613 0.94586 0.95669 0.97609 0.98141 1.00754 1.02335 1.03167 1.04517 1.06523 1.08650 1.10189 1.10581 1.10913 1.12685 1.12857 1.13895 1.17783 1.19938 1.25192 1.27003 1.28894 1.30650 1.34406 1.34837 1.40277 1.46222 1.47891 1.56824 1.71632 22.30568 22.34813 22.53272 22.56341 22.57714 22.60732 22.63059 22.65375 22.66265 22.66981 22.69845 22.70563 22.75159 22.79396 22.83325 31.56605 41.51629</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">1.13225 0.85949 0.94491 0.88937 1.18740 1.26084 1.02753 0.41666 0.47692 0.24271 1.15932 0.83092 0.82944 0.80392 0.92638 0.94629 1.18319 0.11401 0.13241 0.46354 1.17437 0.81394 0.76190 0.37023 0.83100 0.94045 0.80901 -0.05808 -0.05014 0.18013 1.17427 0.81418 0.72553 0.70958 0.83967 0.84662 0.96514 0.06725 0.11255 0.24318 1.17431 0.81395 0.75183 0.35849 0.92332 0.88647 0.80340 -0.13026 -0.12933 0.19484 1.17429 0.81389 0.74848 0.40881 0.89748 0.82853 0.89642 -0.10800 0.16809 -0.10046 1.17434 0.81405 0.75568 0.34581 0.90181 0.91579 0.79053 -0.12198 -0.25473 0.18429 1.17435 0.81395 0.74915 0.55345 0.92280 0.92476 0.78860 0.16777 0.21486 0.26189 1.17429 0.81407 0.74860 0.50242 0.93223 0.91545 0.80509 0.05012 0.10701 0.26948 1.17436 0.81400 0.74956 0.54758 0.92222 0.92741 0.78085 0.14458 0.17705 0.25174 1.17416 0.81429 0.72278 0.72945 0.93239 0.89324 0.92437 0.26765 0.17675 0.22523 1.17441 0.81383 0.77359 0.34281 0.92719 0.80356 0.81944 0.01897 0.16156 0.04388 1.17437 0.81399 0.75400 0.53519 0.91932 0.79085 0.91296 0.07939 0.18213 0.17585 1.17417 0.81429 0.72452 0.72000 0.88937 0.93319 0.92509 0.15888 0.26080 0.23045 1.17428 0.81411 0.74483 0.51875 0.89730 0.83897 0.92081 0.09417 0.23603 0.18051 1.17435 0.81416 0.75107 0.50922 0.90632 0.81514 0.91205 0.02144 0.23181 0.12485 1.17440 0.81413 0.75684 0.50955 0.92961 0.79251 0.89473 0.14314 0.19317 -0.00569 0.50631 0.22507 0.51085 0.27814 0.50350 0.21361 0.52150 0.24215 0.52163 0.24239 0.52132 0.24710 0.51021 0.25039 0.51316 0.26539 0.51364 0.24881 0.51531 0.22094 0.51249 0.26356 0.51490 0.26250 0.51214 0.26252 0.51848 0.25454 0.51912 0.24927 0.51857 0.25155 0.48297 0.15699</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7131 0.4913 -1.7399</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2603</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.8637 -97.1019 -96.6633</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9720 -6.2194 1.2570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6793 -3.5590 -3.1203 -0.9720 -6.2194 1.2570</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">67.2989 -6.6156 -27.1901 -11.4844 6.1461 -39.7701 49.7490 -6.9692 -1.2463 21.8292</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6271.9563 -802.1476 -440.7073 43.5252 -86.2452 -13.4812 -50.1619 -25.8110 3.3942 -1248.1601 -1124.0856 -214.7420 50.6737 6.0866 -29.9383</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.006678"
                                 y3="-1.892147"
                                 z3="-1.70086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.117725"
                                 y3="0.28811"
                                 z3="-0.078311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.504403"
                                 y3="0.073904"
                                 z3="-0.021949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.84985"
                                 y3="-0.803782"
                                 z3="-0.236047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.386861"
                                 y3="1.205146"
                                 z3="0.054833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.277097"
                                 y3="-0.315539"
                                 z3="-0.028465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.348058"
                                 y3="-0.31814"
                                 z3="0.162521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.775896"
                                 y3="0.982538"
                                 z3="0.141095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.065213"
                                 y3="-1.233209"
                                 z3="-0.013614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.462191"
                                 y3="-1.416984"
                                 z3="0.083781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.819134"
                                 y3="2.613021"
                                 z3="0.052623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.344202"
                                 y3="-0.882639"
                                 z3="-0.775105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.59529"
                                 y3="0.68474"
                                 z3="0.921646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.852274"
                                 y3="-0.509669"
                                 z3="0.265559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.679973"
                                 y3="-0.455936"
                                 z3="-0.589463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.925393"
                                 y3="1.120684"
                                 z3="1.120638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.969352"
                                 y3="0.548758"
                                 z3="0.359577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.770357"
                                 y3="-1.297841"
                                 z3="-1.226681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.623423"
                                 y3="-1.585226"
                                 z3="0.519236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.202038"
                                 y3="1.213407"
                                 z3="-0.365691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.439601"
                                 y3="1.856208"
                                 z3="0.1999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.418833"
                                 y3="-2.11237"
                                 z3="-0.095716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.865221"
                                 y3="-2.437525"
                                 z3="0.089348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.119105"
                                 y3="2.772667"
                                 z3="0.897659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.261916"
                                 y3="2.839873"
                                 z3="-0.880858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.623312"
                                 y3="3.362864"
                                 z3="0.1384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.780134"
                                 y3="1.113096"
                                 z3="1.515377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.387179"
                                 y3="0.007818"
                                 z3="-0.5539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.123787"
                                 y3="-1.578958"
                                 z3="0.217541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.251165"
                                 y3="-0.107648"
                                 z3="1.217198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.489128"
                                 y3="-0.905819"
                                 z3="-1.180059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.144446"
                                 y3="1.894409"
                                 z3="1.863722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.004445"
                                 y3="0.877313"
                                 z3="0.502375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.80817"
                                 y3="-2.199025"
                                 z3="-2.192713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,16-17H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,16,17,13,15,10,9,8,4,7,5,6,3,12,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s3;s7s9;s5;s1s6;s6;s7;s12;s13;s15s16;s4;s4;s2;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.141024 0.000000 5.199419 1.404257 0.000000 2.825265 1.467416 2.521642 0.000000 6.462657 2.451052 1.436779 3.820562 0.000000 2.411407 2.470233 3.801507 1.522664 4.906314 0.000000 7.748667 4.280333 2.876473 5.235738 2.485617 6.627908 0.000000 7.593414 3.729958 2.451914 4.972997 1.409403 6.192938 1.421123 0.000000 5.385636 2.472105 1.422365 2.954907 2.460430 4.438243 2.465716 2.803553 0.000000 6.727332 3.757535 2.463099 4.367150 2.834208 5.845101 1.413654 2.420620 1.412376 0.000000 6.830791 2.883946 2.559635 4.345267 1.518035 5.036084 3.872884 2.548572 3.854663 4.352188 0.000000 1.410691 3.720365 4.999119 2.553154 6.155706 1.420488 7.769727 7.417150 5.473987 6.881148 6.290057 0.000000 3.699611 2.918507 4.250998 2.569536 5.083701 1.415809 7.056353 6.425727 5.125772 6.466246 4.894958 2.428273 0.000000 9.179274 5.799978 4.396270 6.727300 3.872219 8.137002 1.519857 2.559984 3.865653 2.562959 5.105169 9.262680 8.556775 0.000000 2.469376 4.881884 6.232922 3.862091 7.287966 2.471486 9.060343 8.608406 6.814198 8.226282 7.215896 1.414505 2.816113 10.567032 0.000000 4.228716 4.298543 5.646587 3.873388 6.402158 2.469829 8.452112 7.764564 6.535649 7.879799 6.030533 2.818675 1.413796 9.949472 2.445315 0.000000 3.749067 5.112538 6.502350 4.376578 7.391724 2.854089 9.359726 8.758725 7.266346 8.662051 7.102038 2.444896 2.443477 10.873670 1.412030 1.412856 0.000000 2.362028 2.150043 2.916779 1.109851 4.227912 2.161228 5.393317 5.266817 3.084829 4.432378 4.861782 2.645938 3.446203 6.834269 4.049685 4.616646 4.853628 0.000000 3.271533 2.101369 2.751952 1.110125 4.130818 2.155625 5.142799 5.107878 2.763442 4.112198 4.879456 3.093797 3.033635 6.569310 4.354320 4.311223 4.844221 1.775501 0.000000 4.392396 1.020300 2.080521 2.122620 2.622843 2.599474 4.829908 4.016727 3.354149 4.532941 2.493801 3.799240 2.768462 6.326307 4.784211 4.010131 4.867757 2.714895 2.965301 0.000000 8.550446 4.605968 3.441106 5.936656 2.158395 7.062766 2.176595 1.098754 3.902282 3.417981 2.731539 8.309002 7.168190 2.756325 9.441172 8.447597 9.500701 6.255144 6.130225 4.719947 0.000000 4.712763 2.730474 2.189191 2.622788 3.459141 4.110112 3.444751 3.897472 1.094291 2.165894 4.744635 4.965914 4.997203 4.728062 6.339006 6.363404 6.935258 2.595206 2.197011 3.709569 4.996203 0.000000 7.122168 4.636908 3.448640 5.000689 3.931385 6.499598 2.174921 3.421621 2.168180 1.097255 5.449388 7.425680 7.223535 2.774177 8.798171 8.626591 9.329555 4.951706 4.589024 5.484429 4.333391 2.474831 0.000000 6.747953 2.851018 2.877057 4.237105 2.185105 4.682831 4.529862 3.291731 4.215754 4.868842 1.108880 6.006706 4.261074 5.794495 6.801817 5.312790 6.504200 4.965070 4.708593 2.402658 3.514607 4.994018 5.944798 0.000000 6.425364 2.909424 2.906391 4.260464 2.193935 4.817448 4.537175 3.288492 4.241155 4.888003 1.110559 5.923226 4.771966 5.796990 6.800978 5.819775 6.754005 4.622813 5.009618 2.248099 3.497616 5.016551 5.964011 1.785507 0.000000 7.918005 3.972284 3.477776 5.437278 2.172243 6.129641 4.065109 2.644694 4.632329 4.853209 1.102871 7.380380 5.917739 5.043696 8.273511 6.991259 8.100411 5.924745 5.930423 3.585649 2.360656 5.611040 5.932053 1.785342 1.779271 0.000000 4.569472 2.611956 3.772463 2.758140 4.416504 2.161346 6.436877 5.724960 4.757064 5.994392 4.164631 3.416954 1.095667 7.902471 3.911685 2.181288 3.438817 3.788291 3.100197 2.457411 6.400609 4.820025 6.819860 3.397254 4.240020 5.133016 0.000000 9.652457 6.293711 4.912111 7.289328 4.219798 8.686214 2.185754 2.872611 4.528956 3.315456 5.293579 9.774539 9.127991 1.106991 11.076921 10.506745 11.406044 7.306689 7.268972 6.701242 2.788874 5.421217 3.571238 6.124052 5.864789 5.089430 8.497561 0.000000 9.335081 6.296526 4.912027 7.031234 4.662866 8.498917 2.178509 3.475586 4.079828 2.669872 6.010817 9.545314 9.035618 1.104266 10.891908 10.444600 11.296242 7.049399 6.753955 6.939274 3.825854 4.745445 2.419647 6.666786 6.661106 6.056499 8.450059 1.783915 0.000000 9.869507 6.281246 4.909195 7.281548 4.243509 8.621262 2.185971 2.910921 4.505994 3.282891 5.329275 9.830613 8.886788 1.107409 11.084905 10.250877 11.272373 7.529335 7.066142 6.774552 2.858914 5.393894 3.520384 5.893756 6.162981 5.135131 8.129015 1.780062 1.783337 0.000000 2.721513 5.837476 7.156156 4.735449 8.246959 3.462910 9.945759 9.547357 7.650873 9.054541 8.204416 2.182942 3.914248 11.440024 1.098149 3.441684 2.180927 4.735257 5.198488 5.753924 10.397728 7.095878 9.563544 7.843273 7.726340 9.261300 5.009794 11.927845 11.716066 12.009097 0.000000 5.323416 4.951544 6.227318 4.748012 6.812131 3.457055 8.939355 8.156639 7.201822 8.484953 6.273816 3.913539 2.179607 10.405196 3.439335 1.094900 2.180297 5.579025 5.129629 4.580024 8.743890 7.130479 9.277327 5.423060 6.136397 7.136921 2.514312 10.969012 10.964068 10.606364 4.349028 0.000000 4.637969 6.177809 7.569887 5.471856 8.409624 3.949406 10.426837 9.787578 8.357029 9.749678 8.026416 3.436027 3.440234 11.939916 2.173451 2.182644 1.095334 5.925927 5.917751 5.876600 10.494181 8.025022 10.419647 7.381977 7.652776 8.986025 4.350468 12.466919 12.377738 12.315888 2.505134 2.519394 0.000000 0.989182 5.105799 6.172670 3.811417 7.417428 3.252026 8.695338 8.549097 6.338604 7.658470 7.737174 1.989409 4.414341 10.110449 2.523650 4.691748 3.925919 3.312651 4.227768 5.290263 9.497117 5.632624 8.009095 7.651546 7.267546 8.816612 5.369637 10.559403 10.239022 10.825506 2.350206 5.772689 4.642303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2013703 0.1907994 0.1715446</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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9316 NPrTT= 47379 LenC2= 8158 LenP2D= 26521.</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= 204 RedAO= T EigKep= 5.55D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34.</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">-710.492525809420</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.602810806838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110284997417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.790290198513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187479391675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.798277842669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007987644156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.813065753941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014787911272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.813861366610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000795612669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.813884529393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023162783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.813895343851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010814457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.814005462908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110119058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.814005522365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.814005765215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.814005825488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.814005834894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.814005835234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.814005835250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.814005835246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-710.814005835</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">7.077755820133e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.862189613866e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.339465751992e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 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">1.06742255e+00 1.93280542e-01 -6.84523851e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008144437 -0.012101312 -0.021709403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005136621 -0.007571882 -0.014684980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012167551 0.007853388 0.008731413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007316143 -0.005142923 0.005523110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000448795 0.002606591 -0.000714133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000989937 -0.003260397 -0.001291729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008507030 -0.002040224 -0.000433911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182262 -0.004054258 -0.000101202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005627155 -0.006380879 0.001082615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000448811 -0.003097922 0.000096266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003577502 0.007248108 0.001995892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001273246 0.001694279 0.005078895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003473231 0.002666923 0.008401024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009990921 -0.001386988 -0.000426075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102381 0.000912847 0.001839770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002646789 0.005523370 0.010218390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011897286 0.003488551 -0.001236039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000133076 0.004227468 0.004621105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001328919 0.003390518 -0.003347607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430168 0.002165762 0.001885859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002867824 0.004788389 -0.001488203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003327220 -0.003275144 0.000645294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002949736 -0.004827528 0.000523574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004440611 0.002497611 0.003117806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006104443 0.001364287 -0.004281862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003486573 0.000466644 -0.001017819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001562380 -0.000194344 0.001082188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003003696 0.002029113 -0.004354800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000111488 -0.004679971 0.000766297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003960485 0.003087644 0.002815722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004488851 -0.001561343 -0.007236452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002296484 0.002265017 0.003829074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003760534 0.001199533 0.000064794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270567 0.000099072 0.000005125</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021709403</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005090891</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">-710.822966751590</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.822984359560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017607970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.822984348936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.822984417206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.822984435733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.822984436786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.822984436881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.822984436905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-710.822984437</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">7.071181597112e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.835931388244e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.326672172275e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 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="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="204">-18.800198 -13.999658 -9.973878 -9.929759 -9.927741 -9.920430 -9.915863 -9.914686 -9.909529 -9.906683 -9.895548 -9.888412 -9.887775 -9.882779 -9.882301 -9.881135 -9.876496 -0.977158 -0.845905 -0.781717 -0.753550 -0.706445 -0.686729 -0.677002 -0.665739 -0.623226 -0.610266 -0.588493 -0.570711 -0.542581 -0.516900 -0.506022 -0.494841 -0.464624 -0.444301 -0.437605 -0.417558 -0.394990 -0.391981 -0.383697 -0.381543 -0.376271 -0.367018 -0.358014 -0.352935 -0.352536 -0.348214 -0.338668 -0.336142 -0.320046 -0.316676 -0.301576 -0.296129 -0.294580 -0.289931 -0.277261 -0.240185 -0.226225 -0.202609 -0.200606 -0.151067 -0.045612 -0.032291 -0.015709 -0.000429 0.025329 0.065343 0.082386 0.088952 0.106948 0.112399 0.116131 0.122639 0.127595 0.128338 0.136711 0.142161 0.152751 0.155394 0.156749 0.165690 0.167959 0.168653 0.175466 0.187687 0.192265 0.197081 0.203319 0.210871 0.231552 0.239080 0.242858 0.246924 0.251050 0.258991 0.260330 0.268998 0.270114 0.274066 0.284905 0.288360 0.301757 0.321474 0.331857 0.333733 0.338610 0.343903 0.352961 0.359054 0.361852 0.369567 0.375650 0.385774 0.387688 0.394369 0.398929 0.403150 0.405801 0.407869 0.410692 0.416773 0.420624 0.431199 0.436182 0.441538 0.452237 0.459356 0.468034 0.481301 0.486728 0.499729 0.506243 0.522626 0.538683 0.553229 0.566636 0.584922 0.605030 0.614107 0.632338 0.637413 0.652973 0.665048 0.676606 0.708195 0.718150 0.726927 0.729783 0.748437 0.781587 0.791100 0.851023 0.861164 0.875140 0.901855 0.911521 0.915356 0.946223 0.956231 0.969147 0.971554 0.977981 1.002614 1.019646 1.030684 1.038110 1.068627 1.079101 1.100763 1.105839 1.115387 1.124736 1.133088 1.149820 1.187897 1.210733 1.215850 1.279907 1.289501 1.308158 1.327672 1.346297 1.392313 1.453454 1.462796 1.559607 1.710832 22.301000 22.338194 22.528007 22.563124 22.571634 22.605442 22.622607 22.646491 22.657288 22.659725 22.685166 22.694858 22.741481 22.773744 22.817525 31.562872 41.511016</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">29.116971 22.046220 15.956036 15.957664 15.956123 15.954280 15.954658 15.956301 15.954664 15.955932 15.955339 15.956143 15.956377 15.955045 15.954368 15.954709 15.956371 2.576232 1.798244 1.554973 1.517552 1.558677 1.530719 1.724804 1.560951 1.566194 1.469246 1.520879 1.604216 1.513198 1.442254 1.511212 1.507000 1.321048 1.339102 1.294551 1.254859 1.299330 1.260326 1.258458 1.365840 1.224438 1.023321 1.364308 1.234837 0.934968 1.405717 1.408038 1.482865 1.413015 1.276879 1.526746 1.528549 1.284712 1.468807 1.406203 1.247246 1.221981 1.591600 1.173920 1.493865 1.394614 1.600451 1.375822 1.531556 1.497693 1.231702 1.510379 1.668689 1.133108 1.147886 1.541239 1.231698 1.331784 1.141222 1.225742 1.174116 1.037473 1.357636 1.325510 2.001326 1.227696 1.125864 1.164767 1.057164 1.230915 0.981653 1.439169 1.570597 1.202758 1.593570 1.385814 1.169136 1.241144 1.330389 1.293150 1.422530 1.263463 1.371707 1.180825 1.415624 1.532801 1.358445 1.453506 1.406525 1.957838 1.591073 1.638411 1.806131 1.868833 1.704372 1.844915 1.784509 1.679538 1.828628 2.168155 1.753253 1.823736 2.071126 2.203447 1.858310 1.660398 1.764037 2.024213 1.713671 1.764817 2.529438 1.847000 2.029109 1.859162 1.793997 1.735062 2.221453 2.205774 1.597709 2.445637 2.243110 2.276302 2.761828 2.411945 2.259249 3.290812 2.619313 2.463860 2.357638 2.529838 2.552129 2.512171 2.417268 2.378327 2.313416 2.866561 2.796244 2.802187 2.987722 2.960430 2.962013 2.944146 3.011215 2.826115 2.827138 2.762623 2.858284 2.960737 2.930624 2.839622 2.758437 2.586693 2.621534 2.732366 2.708698 2.632970 2.688887 2.923698 2.666432 2.749300 2.838428 2.693795 2.677999 2.679179 2.749493 2.802324 2.851658 2.877027 2.987065 3.879357 5.055661 57.408664 57.411046 57.408405 57.413185 57.406280 57.408270 57.402531 57.394699 57.398502 57.394320 57.392423 57.388548 57.396105 57.382043 57.383321 80.070654 105.845818</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.071181597112D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3456.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T02:02:14.000+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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.438065 -0.389412 0.227191 -0.497954 0.352984 0.272473 0.494403 -0.571573 -0.318761 -0.489364 -0.860299 0.120757 -0.338055 -0.830759 -0.419763 -0.260397 -0.202391 0.268615 0.211008 0.282894 0.236353 0.235984 0.231580 0.239399 0.221455 0.237549 0.263754 0.223950 0.222601 0.225337 0.226983 0.231609 0.229881 0.360033</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="56">-9.92043 -9.91586 -9.91469 -9.90953 -9.90668 -9.89555 -9.88841 -9.88778 -9.88278 -9.88230 -9.88114 -9.87650 -0.97716 -0.84591 -0.78172 -0.75355 -0.70645 -0.68673 -0.67700 -0.66574 -0.62323 -0.61027 -0.58849 -0.57071 -0.54258 -0.51690 -0.50602 -0.49484 -0.46462 -0.44430 -0.43760 -0.41756 -0.39499 -0.39198 -0.38370 -0.38154 -0.37627 -0.36702 -0.35801 -0.35294 -0.35254 -0.34821 -0.33867 -0.33614 -0.32005 -0.31668 -0.30158 -0.29613 -0.29458 -0.28993 -0.27726 -0.24018 -0.22623 -0.20261 -0.20061 -0.15107</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.04561 -0.03229 -0.01571 -0.00043 0.02533 0.06534 0.08239 0.08895 0.10695 0.11240 0.11613 0.12264 0.12759 0.12834 0.13671 0.14216 0.15275 0.15539 0.15675 0.16569 0.16796 0.16865 0.17547 0.18769 0.19227 0.19708 0.20332 0.21087 0.23155 0.23908 0.24286 0.24692 0.25105 0.25899 0.26033 0.26900 0.27011 0.27407 0.28491 0.28836 0.30176 0.32147 0.33186 0.33373 0.33861 0.34390 0.35296 0.35905 0.36185 0.36957 0.37565 0.38577 0.38769 0.39437 0.39893 0.40315 0.40580 0.40787 0.41069 0.41677 0.42062 0.43120 0.43618 0.44154 0.45224 0.45936 0.46803 0.48130 0.48673 0.49973 0.50624 0.52263 0.53868 0.55323 0.56664 0.58492 0.60503 0.61411 0.63234 0.63741 0.65297 0.66505 0.67661 0.70819 0.71815 0.72693 0.72978 0.74844 0.78159 0.79110 0.85102 0.86116 0.87514 0.90185 0.91152 0.91536 0.94622 0.95623 0.96915 0.97155 0.97798 1.00261 1.01965 1.03068 1.03811 1.06863 1.07910 1.10076 1.10584 1.11539 1.12474 1.13309 1.14982 1.18790 1.21073 1.21585 1.27991 1.28950 1.30816 1.32767 1.34630 1.39231 1.45345 1.46280 1.55961 1.71083 22.30100 22.33819 22.52801 22.56312 22.57163 22.60544 22.62261 22.64649 22.65729 22.65973 22.68517 22.69486 22.74148 22.77374 22.81752 31.56287 41.51102</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="204">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="204">-18.80020 -13.99966 -9.97388 -9.92976 -9.92774 -9.92043 -9.91586 -9.91469 -9.90953 -9.90668 -9.89555 -9.88841 -9.88778 -9.88278 -9.88230 -9.88114 -9.87650 -0.97716 -0.84591 -0.78172 -0.75355 -0.70645 -0.68673 -0.67700 -0.66574 -0.62323 -0.61027 -0.58849 -0.57071 -0.54258 -0.51690 -0.50602 -0.49484 -0.46462 -0.44430 -0.43760 -0.41756 -0.39499 -0.39198 -0.38370 -0.38154 -0.37627 -0.36702 -0.35801 -0.35294 -0.35254 -0.34821 -0.33867 -0.33614 -0.32005 -0.31668 -0.30158 -0.29613 -0.29458 -0.28993 -0.27726 -0.24018 -0.22623 -0.20261 -0.20061 -0.15107 -0.04561 -0.03229 -0.01571 -0.00043 0.02533 0.06534 0.08239 0.08895 0.10695 0.11240 0.11613 0.12264 0.12759 0.12834 0.13671 0.14216 0.15275 0.15539 0.15675 0.16569 0.16796 0.16865 0.17547 0.18769 0.19227 0.19708 0.20332 0.21087 0.23155 0.23908 0.24286 0.24692 0.25105 0.25899 0.26033 0.26900 0.27011 0.27407 0.28491 0.28836 0.30176 0.32147 0.33186 0.33373 0.33861 0.34390 0.35296 0.35905 0.36185 0.36957 0.37565 0.38577 0.38769 0.39437 0.39893 0.40315 0.40580 0.40787 0.41069 0.41677 0.42062 0.43120 0.43618 0.44154 0.45224 0.45936 0.46803 0.48130 0.48673 0.49973 0.50624 0.52263 0.53868 0.55323 0.56664 0.58492 0.60503 0.61411 0.63234 0.63741 0.65297 0.66505 0.67661 0.70819 0.71815 0.72693 0.72978 0.74844 0.78159 0.79110 0.85102 0.86116 0.87514 0.90185 0.91152 0.91536 0.94622 0.95623 0.96915 0.97155 0.97798 1.00261 1.01965 1.03068 1.03811 1.06863 1.07910 1.10076 1.10584 1.11539 1.12474 1.13309 1.14982 1.18790 1.21073 1.21585 1.27991 1.28950 1.30816 1.32767 1.34630 1.39231 1.45345 1.46280 1.55961 1.71083 22.30100 22.33819 22.52801 22.56312 22.57163 22.60544 22.62261 22.64649 22.65729 22.65973 22.68517 22.69486 22.74148 22.77374 22.81752 31.56287 41.51102</array>
                        <matrix cols="204"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               delimiter="|"
                               dictRef="x:label"
                               size="204">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">1.13230 0.85945 0.94721 0.89967 1.15334 1.15837 1.14355 0.38074 0.39866 0.37289 1.15909 0.83120 0.81146 0.75128 0.94637 0.96079 1.21213 0.12673 0.15101 0.48412 1.17438 0.81399 0.76192 0.35710 0.82926 0.94501 0.80028 -0.06274 -0.10513 0.19823 1.17424 0.81422 0.72658 0.68626 0.83261 0.85995 0.96855 0.06244 0.10312 0.23591 1.17433 0.81400 0.74898 0.38005 0.91476 0.87724 0.80411 -0.11181 -0.14274 0.22305 1.17434 0.81393 0.74867 0.43228 0.89184 0.85460 0.85331 -0.13171 0.06378 0.00934 1.17437 0.81410 0.75284 0.37487 0.89024 0.90929 0.78714 -0.12142 -0.25885 0.21269 1.17438 0.81398 0.74847 0.57054 0.91558 0.92433 0.77556 0.15457 0.20235 0.26484 1.17431 0.81412 0.74583 0.51881 0.92274 0.90673 0.80890 0.07696 0.10601 0.28484 1.17440 0.81403 0.74976 0.56004 0.91443 0.92682 0.76734 0.13030 0.16050 0.25880 1.17420 0.81430 0.72118 0.73897 0.92750 0.88527 0.91552 0.27328 0.17923 0.21959 1.17445 0.81387 0.77039 0.37009 0.95428 0.78223 0.79201 0.00367 0.10570 0.11169 1.17439 0.81401 0.75122 0.55900 0.93426 0.83979 0.83728 0.12885 0.17071 0.17532 1.17421 0.81432 0.72308 0.72916 0.87740 0.92848 0.92013 0.16115 0.25982 0.23182 1.17433 0.81413 0.74497 0.53161 0.89979 0.86631 0.86815 0.08885 0.19372 0.20962 1.17438 0.81417 0.75143 0.52261 0.90461 0.85491 0.85407 -0.01797 0.20326 0.18913 1.17442 0.81416 0.75653 0.52012 0.93694 0.83166 0.83224 0.12181 0.12002 0.10133 0.51011 0.22802 0.51031 0.26292 0.49945 0.19471 0.51752 0.25742 0.51852 0.24711 0.51752 0.26024 0.50739 0.26258 0.50867 0.27338 0.51133 0.25270 0.51396 0.21905 0.50923 0.26842 0.51187 0.26787 0.50889 0.26727 0.51320 0.26910 0.51562 0.25562 0.51563 0.25570 0.48357 0.15758</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.446178 -0.434168 0.287688 -0.463880 0.318043 0.289636 0.464729 -0.544583 -0.359257 -0.456404 -0.849043 0.121615 -0.384825 -0.819569 -0.391487 -0.250600 -0.209240 0.261866 0.226775 0.305836 0.225059 0.234370 0.222244 0.230032 0.217941 0.235974 0.266991 0.222353 0.220259 0.223842 0.217706 0.228758 0.228671 0.358845</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.28939010e+00 1.86541395e-01 -3.47880276e-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">3.2773 0.4741 -0.8842</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4274</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.0859 -94.0962 -102.2647</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4381 -6.2769 4.8430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.3964 -0.6140 -8.7824 -4.4381 -6.2769 4.8430</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">100.5804 -4.6745 -4.4076 3.3442 -17.2895 -28.6411 31.8298 -2.9644 -1.4185 27.0848</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6334.1066 -965.8125 -361.2034 -50.9705 -78.8517 25.7014 -104.1923 62.7811 -95.6665 -1243.8459 -1214.4127 -207.4626 94.8543 9.1711 -19.9808</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">-710.8229844</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.227E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.992E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.9859785,-0.4564755,-6.5295031,-3.2996115,-4.6667484,3.6006715</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2893901 0.1865414 -0.3478803</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="3.00667823"
                        y3="-1.89214661"
                        z3="-1.70085962">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001656 0.000009682 0.000015634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002140 0.000000752 -0.000002422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012483 0.000003795 -0.000000870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000164 -0.000011765 0.000000141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010266 0.000004156 0.000001796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005189 0.000009242 0.000011974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000675 0.000000181 0.000000451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000365 -0.000004392 -0.000008384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011140 -0.000005269 0.000003159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001884 -0.000000523 0.000002448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003580 -0.000000441 -0.000010695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006865 -0.000030883 -0.000018780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003633 0.000002521 -0.000005256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002141 0.000005495 0.000002759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001912 0.000004978 0.000008049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001066 0.000002718 -0.000002085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000412 -0.000003029 -0.000003100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004747 0.000001025 0.000001976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007078 0.000000248 0.000004176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001313 0.000007446 -0.000004955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001592 0.000003466 -0.000001582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000048 0.000002867 0.000007113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002062 0.000000202 0.000006146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004226 0.000003897 -0.000007088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001117 -0.000003530 -0.000007510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001019 0.000000340 0.000002687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001691 -0.000002511 -0.000000927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000098 0.000001506 -0.000000282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000035 0.000000725 0.000004615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000102 0.000005082 0.000001954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001550 -0.000005209 -0.000000413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002573 0.000002427 -0.000004332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001429 -0.000001339 -0.000002760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003726 -0.000003859 0.000006361</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.11772549"
                        y3="0.2881097"
                        z3="-0.07831057"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.50440349"
                        y3="0.07390396"
                        z3="-0.02194866"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.84984953"
                        y3="-0.80378153"
                        z3="-0.23604718"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.38686075"
                        y3="1.20514575"
                        z3="0.05483253"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.27709698"
                        y3="-0.31553858"
                        z3="-0.02846484"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.34805801"
                        y3="-0.31813952"
                        z3="0.16252149"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.77589648"
                        y3="0.98253847"
                        z3="0.14109532"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.06521327"
                        y3="-1.23320922"
                        z3="-0.01361411"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.46219134"
                        y3="-1.41698356"
                        z3="0.08378124"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8191342"
                        y3="2.61302081"
                        z3="0.05262318"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.34420175"
                        y3="-0.88263942"
                        z3="-0.77510467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.59529041"
                        y3="0.68473963"
                        z3="0.92164616"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.85227378"
                        y3="-0.50966899"
                        z3="0.26555867"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.6799728"
                        y3="-0.45593554"
                        z3="-0.5894633"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.92539343"
                        y3="1.12068402"
                        z3="1.12063804"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.96935204"
                        y3="0.54875824"
                        z3="0.3595771"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.77035703"
                        y3="-1.29784056"
                        z3="-1.22668095"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.62342332"
                        y3="-1.58522615"
                        z3="0.51923552"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2020379"
                        y3="1.21340694"
                        z3="-0.36569126"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.43960111"
                        y3="1.8562081"
                        z3="0.19990046"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.41883278"
                        y3="-2.11237007"
                        z3="-0.09571614"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.86522099"
                        y3="-2.43752471"
                        z3="0.08934839"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.11910502"
                        y3="2.77266715"
                        z3="0.89765933"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.26191586"
                        y3="2.83987307"
                        z3="-0.88085813"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.62331228"
                        y3="3.36286373"
                        z3="0.13839971"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.78013358"
                        y3="1.11309615"
                        z3="1.51537729"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.38717875"
                        y3="0.00781827"
                        z3="-0.55389994"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.12378689"
                        y3="-1.57895754"
                        z3="0.2175414"/>
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                        id="a30"
                        x3="-6.25116536"
                        y3="-0.10764762"
                        z3="1.21719839"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.4891284"
                        y3="-0.90581948"
                        z3="-1.18005886"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.14444559"
                        y3="1.89440858"
                        z3="1.86372156"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.00444515"
                        y3="0.87731315"
                        z3="0.50237504"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.80816968"
                        y3="-2.19902457"
                        z3="-2.19271259"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17NO/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,16-17H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,16,17,13,15,10,9,8,4,7,5,6,3,12,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s3;s7s9;s5;s1s6;s6;s7;s12;s13;s15s16;s4;s4;s2;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292419</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H17NO)]</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="3.00668"
                        y3="-1.89215"
                        z3="-1.70086"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.11773"
                        y3="0.28811"
                        z3="-0.07831"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.5044"
                        y3="0.0739"
                        z3="-0.02195"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.84985"
                        y3="-0.80378"
                        z3="-0.23605"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.38686"
                        y3="1.20515"
                        z3="0.05483"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2771"
                        y3="-0.31554"
                        z3="-0.02847"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.34806"
                        y3="-0.31814"
                        z3="0.16252"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.7759"
                        y3="0.98254"
                        z3="0.1411"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.06521"
                        y3="-1.23321"
                        z3="-0.01361"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.46219"
                        y3="-1.41698"
                        z3="0.08378"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.81913"
                        y3="2.61302"
                        z3="0.05262"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.3442"
                        y3="-0.88264"
                        z3="-0.77511"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.59529"
                        y3="0.68474"
                        z3="0.92165"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.85227"
                        y3="-0.50967"
                        z3="0.26556"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.67997"
                        y3="-0.45594"
                        z3="-0.58946"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.92539"
                        y3="1.12068"
                        z3="1.12064"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.96935"
                        y3="0.54876"
                        z3="0.35958"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.77036"
                        y3="-1.29784"
                        z3="-1.22668"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.62342"
                        y3="-1.58523"
                        z3="0.51924"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.20204"
                        y3="1.21341"
                        z3="-0.36569"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.4396"
                        y3="1.85621"
                        z3="0.1999"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.41883"
                        y3="-2.11237"
                        z3="-0.09572"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.86522"
                        y3="-2.43752"
                        z3="0.08935"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.11911"
                        y3="2.77267"
                        z3="0.89766"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.26192"
                        y3="2.83987"
                        z3="-0.88086"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.62331"
                        y3="3.36286"
                        z3="0.1384"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.78013"
                        y3="1.1131"
                        z3="1.51538"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.38718"
                        y3="0.00782"
                        z3="-0.5539"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.12379"
                        y3="-1.57896"
                        z3="0.21754"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.25117"
                        y3="-0.10765"
                        z3="1.2172"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.48913"
                        y3="-0.90582"
                        z3="-1.18006"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.14445"
                        y3="1.89441"
                        z3="1.86372"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.00444"
                        y3="0.87731"
                        z3="0.50238"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.80817"
                        y3="-2.19903"
                        z3="-2.19271"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C15H17NO"/>
               <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/C15H17NO/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,16-17H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,16,17,13,15,10,9,8,4,7,5,6,3,12,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s3;s7s9;s5;s1s6;s6;s7;s12;s13;s15s16;s4;s4;s2;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;s17;s1;/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-16669.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=000292419-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292419</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000130 0.000038 0.055534 0.020039</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">-3.482184e-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">1091.3180434001</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="3.006678"
                                 y3="-1.892147"
                                 z3="-1.70086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.117725"
                                 y3="0.28811"
                                 z3="-0.078311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.504403"
                                 y3="0.073904"
                                 z3="-0.021949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.84985"
                                 y3="-0.803782"
                                 z3="-0.236047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.386861"
                                 y3="1.205146"
                                 z3="0.054833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.277097"
                                 y3="-0.315539"
                                 z3="-0.028465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.348058"
                                 y3="-0.31814"
                                 z3="0.162521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.775896"
                                 y3="0.982538"
                                 z3="0.141095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.065213"
                                 y3="-1.233209"
                                 z3="-0.013614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.462191"
                                 y3="-1.416984"
                                 z3="0.083781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.819134"
                                 y3="2.613021"
                                 z3="0.052623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.344202"
                                 y3="-0.882639"
                                 z3="-0.775105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.59529"
                                 y3="0.68474"
                                 z3="0.921646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.852274"
                                 y3="-0.509669"
                                 z3="0.265559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.679973"
                                 y3="-0.455936"
                                 z3="-0.589463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.925393"
                                 y3="1.120684"
                                 z3="1.120638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.969352"
                                 y3="0.548758"
                                 z3="0.359577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.770357"
                                 y3="-1.297841"
                                 z3="-1.226681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.623423"
                                 y3="-1.585226"
                                 z3="0.519236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.202038"
                                 y3="1.213407"
                                 z3="-0.365691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.439601"
                                 y3="1.856208"
                                 z3="0.1999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.418833"
                                 y3="-2.11237"
                                 z3="-0.095716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.865221"
                                 y3="-2.437525"
                                 z3="0.089348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.119105"
                                 y3="2.772667"
                                 z3="0.897659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.261916"
                                 y3="2.839873"
                                 z3="-0.880858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.623312"
                                 y3="3.362864"
                                 z3="0.1384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.780134"
                                 y3="1.113096"
                                 z3="1.515377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.387179"
                                 y3="0.007818"
                                 z3="-0.5539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.123787"
                                 y3="-1.578958"
                                 z3="0.217541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.251165"
                                 y3="-0.107648"
                                 z3="1.217198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.489128"
                                 y3="-0.905819"
                                 z3="-1.180059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.144446"
                                 y3="1.894409"
                                 z3="1.863722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.004445"
                                 y3="0.877313"
                                 z3="0.502375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.80817"
                                 y3="-2.199025"
                                 z3="-2.192713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,16-17H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,16,17,13,15,10,9,8,4,7,5,6,3,12,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s3;s7s9;s5;s1s6;s6;s7;s12;s13;s15s16;s4;s4;s2;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.141024 0.000000 5.199418 1.404257 0.000000 2.825265 1.467416 2.521642 0.000000 6.462658 2.451053 1.436780 3.820563 0.000000 2.411408 2.470233 3.801506 1.522664 4.906315 0.000000 7.748666 4.280334 2.876474 5.235738 2.485617 6.627908 0.000000 7.593413 3.729958 2.451913 4.972997 1.409402 6.192938 1.421123 0.000000 5.385636 2.472106 1.422365 2.954907 2.460430 4.438242 2.465716 2.803552 0.000000 6.727332 3.757535 2.463100 4.367151 2.834209 5.845101 1.413654 2.420620 1.412376 0.000000 6.830791 2.883947 2.559635 4.345267 1.518035 5.036085 3.872885 2.548572 3.854663 4.352189 0.000000 1.410692 3.720365 4.999119 2.553154 6.155707 1.420488 7.769728 7.417149 5.473987 6.881148 6.290057 0.000000 3.699611 2.918506 4.250997 2.569535 5.083701 1.415809 7.056353 6.425726 5.125771 6.466246 4.894957 2.428273 0.000000 9.179274 5.799978 4.396271 6.727301 3.872219 8.137002 1.519857 2.559984 3.865654 2.562959 5.105169 9.262681 8.556775 0.000000 2.469377 4.881884 6.232921 3.862090 7.287966 2.471486 9.060343 8.608405 6.814198 8.226281 7.215897 1.414504 2.816114 10.567033 0.000000 4.228716 4.298542 5.646586 3.873387 6.402158 2.469829 8.452112 7.764563 6.535648 7.879799 6.030532 2.818675 1.413796 9.949471 2.445315 0.000000 3.749067 5.112537 6.502350 4.376577 7.391724 2.854089 9.359726 8.758725 7.266346 8.662051 7.102038 2.444895 2.443478 10.873670 1.412029 1.412857 0.000000 2.362028 2.150043 2.916778 1.109851 4.227913 2.161227 5.393317 5.266816 3.084828 4.432377 4.861782 2.645939 3.446203 6.834269 4.049685 4.616646 4.853628 0.000000 3.271533 2.101369 2.751951 1.110124 4.130818 2.155625 5.142798 5.107877 2.763441 4.112197 4.879456 3.093798 3.033635 6.569309 4.354321 4.311222 4.844221 1.775502 0.000000 4.392397 1.020299 2.080521 2.122621 2.622843 2.599474 4.829909 4.016726 3.354149 4.532941 2.493801 3.799240 2.768462 6.326307 4.784212 4.010130 4.867757 2.714895 2.965301 0.000000 8.550446 4.605968 3.441106 5.936656 2.158395 7.062766 2.176595 1.098755 3.902282 3.417982 2.731539 8.309002 7.168190 2.756325 9.441172 8.447596 9.500701 6.255144 6.130225 4.719947 0.000000 4.712763 2.730474 2.189191 2.622788 3.459141 4.110112 3.444751 3.897471 1.094291 2.165893 4.744635 4.965915 4.997203 4.728062 6.339006 6.363404 6.935258 2.595206 2.197011 3.709569 4.996203 0.000000 7.122168 4.636909 3.448641 5.000689 3.931385 6.499598 2.174920 3.421621 2.168181 1.097255 5.449389 7.425680 7.223535 2.774177 8.798171 8.626591 9.329555 4.951706 4.589024 5.484429 4.333391 2.474831 0.000000 6.747953 2.851018 2.877057 4.237105 2.185105 4.682831 4.529862 3.291730 4.215754 4.868842 1.108879 6.006705 4.261073 5.794495 6.801817 5.312789 6.504200 4.965070 4.708592 2.402658 3.514606 4.994018 5.944798 0.000000 6.425365 2.909424 2.906391 4.260465 2.193935 4.817449 4.537175 3.288492 4.241155 4.888003 1.110559 5.923226 4.771966 5.796990 6.800979 5.819774 6.754005 4.622813 5.009618 2.248099 3.497616 5.016551 5.964011 1.785507 0.000000 7.918005 3.972284 3.477776 5.437279 2.172243 6.129641 4.065110 2.644695 4.632329 4.853210 1.102871 7.380380 5.917739 5.043697 8.273511 6.991259 8.100411 5.924745 5.930423 3.585649 2.360657 5.611040 5.932053 1.785342 1.779271 0.000000 4.569472 2.611956 3.772463 2.758140 4.416504 2.161346 6.436878 5.724960 4.757064 5.994393 4.164631 3.416954 1.095666 7.902472 3.911685 2.181287 3.438817 3.788291 3.100197 2.457410 6.400609 4.820025 6.819861 3.397255 4.240020 5.133016 0.000000 9.652457 6.293711 4.912112 7.289329 4.219798 8.686214 2.185754 2.872611 4.528957 3.315457 5.293580 9.774539 9.127990 1.106991 11.076921 10.506745 11.406045 7.306689 7.268972 6.701242 2.788874 5.421217 3.571238 6.124052 5.864790 5.089431 8.497561 0.000000 9.335081 6.296527 4.912028 7.031234 4.662867 8.498917 2.178509 3.475586 4.079828 2.669873 6.010817 9.545314 9.035618 1.104266 10.891908 10.444600 11.296242 7.049399 6.753955 6.939274 3.825854 4.745445 2.419647 6.666787 6.661106 6.056500 8.450059 1.783916 0.000000 9.869506 6.281246 4.909195 7.281548 4.243509 8.621261 2.185970 2.910921 4.505994 3.282891 5.329275 9.830613 8.886788 1.107408 11.084904 10.250876 11.272373 7.529334 7.066141 6.774552 2.858914 5.393893 3.520384 5.893756 6.162980 5.135132 8.129015 1.780062 1.783337 0.000000 2.721513 5.837475 7.156155 4.735448 8.246959 3.462910 9.945759 9.547356 7.650872 9.054540 8.204415 2.182941 3.914248 11.440024 1.098149 3.441684 2.180926 4.735257 5.198488 5.753923 10.397728 7.095878 9.563543 7.843272 7.726340 9.261300 5.009793 11.927845 11.716066 12.009096 0.000000 5.323417 4.951544 6.227318 4.748013 6.812131 3.457056 8.939356 8.156640 7.201823 8.484954 6.273816 3.913540 2.179608 10.405197 3.439335 1.094901 2.180298 5.579026 5.129630 4.580025 8.743891 7.130480 9.277328 5.423060 6.136397 7.136921 2.514312 10.969013 10.964069 10.606364 4.349029 0.000000 4.637969 6.177809 7.569886 5.471855 8.409625 3.949406 10.426837 9.787577 8.357029 9.749678 8.026416 3.436027 3.440234 11.939916 2.173451 2.182644 1.095334 5.925927 5.917751 5.876600 10.494180 8.025022 10.419647 7.381977 7.652776 8.986024 4.350468 12.466920 12.377738 12.315888 2.505134 2.519394 0.000000 0.989183 5.105799 6.172670 3.811417 7.417429 3.252026 8.695338 8.549097 6.338604 7.658470 7.737175 1.989410 4.414341 10.110450 2.523650 4.691748 3.925919 3.312651 4.227769 5.290264 9.497117 5.632625 8.009096 7.651546 7.267546 8.816613 5.369638 10.559404 10.239022 10.825506 2.350206 5.772690 4.642303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H17NO</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="-3.140675"
                                 y3="-2.221636"
                                 z3="0.82513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.100337"
                                 y3="0.264882"
                                 z3="0.146049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.482076"
                                 y3="0.030865"
                                 z3="0.056781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.900875"
                                 y3="-0.776553"
                                 z3="-0.111435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.396152"
                                 y3="1.084421"
                                 z3="0.401485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.305723"
                                 y3="-0.192782"
                                 z3="-0.175615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.319513"
                                 y3="-0.380926"
                                 z3="-0.174474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.781187"
                                 y3="0.852781"
                                 z3="0.281335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.008387"
                                 y3="-1.212972"
                                 z3="-0.389299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.402804"
                                 y3="-1.404657"
                                 z3="-0.506193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.865807"
                                 y3="2.425104"
                                 z3="0.8766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.415479"
                                 y3="-0.942162"
                                 z3="0.298367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.560514"
                                 y3="1.085731"
                                 z3="-0.727886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.821067"
                                 y3="-0.582004"
                                 z3="-0.296418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.731413"
                                 y3="-0.427151"
                                 z3="0.235899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.870026"
                                 y3="1.613809"
                                 z3="-0.799507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.957347"
                                 y3="0.854036"
                                 z3="-0.313048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.872848"
                                 y3="-1.585435"
                                 z3="0.647968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.665833"
                                 y3="-1.256484"
                                 z3="-1.08447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.206014"
                                 y3="1.045081"
                                 z3="0.727813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.469311"
                                 y3="1.66696"
                                 z3="0.54753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.336521"
                                 y3="-2.041016"
                                 z3="-0.635086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.7789"
                                 y3="-2.374797"
                                 z3="-0.854544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.203521"
                                 y3="2.893693"
                                 z3="0.12068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.278906"
                                 y3="2.336038"
                                 z3="1.815192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.692056"
                                 y3="3.127188"
                                 z3="1.078379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.711997"
                                 y3="1.661719"
                                 z3="-1.113556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.337124"
                                 y3="-0.400662"
                                 z3="0.665991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.062435"
                                 y3="-1.611383"
                                 z3="-0.615046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.266977"
                                 y3="0.108924"
                                 z3="-1.038128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.574377"
                                 y3="-1.022464"
                                 z3="0.611323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.03975"
                                 y3="2.604545"
                                 z3="-1.233607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.977165"
                                 y3="1.250787"
                                 z3="-0.361192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.968409"
                                 y3="-2.649018"
                                 z3="1.157822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,16-17H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,16,17,13,15,10,9,8,4,7,5,6,3,12,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s3;s7s9;s5;s1s6;s6;s7;s12;s13;s15s16;s4;s4;s2;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2013701 0.1907994 0.1715446</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= 9316 NPrTT= 47379 LenC2= 8158 LenP2D= 26521.</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= 204 RedAO= T EigKep= 5.55D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34.</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">-710.518246109642</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.618672166115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100426056473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.795182658117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176510492003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.803211467710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008028809593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.822034365332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018822897622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.823007723133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000973357801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.823041519262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033796129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.823054692833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013173571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.823005759874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048932958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.823005608642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000151232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.823006013342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000404700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.823006065828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.823006075161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.823006075529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.823006075609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.823006075606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-710.823006076</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">7.071180015388e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.835930979322e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.326671928308e+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=223078219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146254 IEndB=      146254 NGot=   939524096 MDV=   720753338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753338 LenY=   720711281</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=  20910 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523548 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=222942024.</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= 20910 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 4.68D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 1.08D+02 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 3.50D-01 5.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 9.51D-05 9.32D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.12D-08 9.72D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 9.48D-13 7.35D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 6.47D-16 2.78D-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 478 with 105 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 176.48 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">260.205 -9.346 171.653 -7.721 -2.813 97.569</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">427.783 -18.818 350.822 -17.824 -10.587 165.690</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">PT2055.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T02:10:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.80020 -13.99966 -9.97388 -9.92976 -9.92774 -9.92043 -9.91587 -9.91469 -9.90954 -9.90669 -9.89555 -9.88841 -9.88778 -9.88278 -9.88231 -9.88114 -9.87650 -0.97716 -0.84591 -0.78172 -0.75355 -0.70645 -0.68673 -0.67700 -0.66574 -0.62323 -0.61027 -0.58849 -0.57071 -0.54258 -0.51690 -0.50603 -0.49484 -0.46463 -0.44430 -0.43761 -0.41756 -0.39499 -0.39198 -0.38370 -0.38154 -0.37627 -0.36702 -0.35801 -0.35294 -0.35254 -0.34822 -0.33867 -0.33614 -0.32005 -0.31668 -0.30158 -0.29613 -0.29458 -0.28993 -0.27726 -0.24019 -0.22623 -0.20261 -0.20061 -0.15107</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.04561 -0.03229 -0.01571 -0.00043 0.02533 0.06534 0.08238 0.08895 0.10693 0.11240 0.11613 0.12263 0.12759 0.12833 0.13670 0.14216 0.15275 0.15539 0.15674 0.16569 0.16796 0.16865 0.17546 0.18768 0.19226 0.19707 0.20331 0.21087 0.23151 0.23907 0.24286 0.24692 0.25104 0.25898 0.26032 0.26899 0.27011 0.27406 0.28489 0.28835 0.30176 0.32144 0.33183 0.33373 0.33860 0.34390 0.35296 0.35905 0.36184 0.36957 0.37564 0.38578 0.38770 0.39437 0.39893 0.40314 0.40579 0.40786 0.41069 0.41677 0.42064 0.43115 0.43615 0.44153 0.45221 0.45936 0.46804 0.48131 0.48674 0.49976 0.50628 0.52263 0.53869 0.55328 0.56664 0.58491 0.60504 0.61409 0.63234 0.63741 0.65298 0.66506 0.67658 0.70820 0.71815 0.72691 0.72978 0.74844 0.78161 0.79112 0.85102 0.86117 0.87514 0.90185 0.91152 0.91535 0.94622 0.95623 0.96913 0.97156 0.97798 1.00263 1.01964 1.03068 1.03811 1.06863 1.07909 1.10074 1.10583 1.11538 1.12473 1.13308 1.14977 1.18788 1.21072 1.21581 1.27991 1.28949 1.30816 1.32769 1.34629 1.39229 1.45346 1.46280 1.55961 1.71084 22.30100 22.33819 22.52800 22.56312 22.57163 22.60544 22.62261 22.64649 22.65729 22.65972 22.68516 22.69486 22.74148 22.77374 22.81752 31.56286 41.51102</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.446201 -0.434235 0.287750 -0.463966 0.317910 0.289762 0.464684 -0.544473 -0.359231 -0.456409 -0.848984 0.121651 -0.384991 -0.819577 -0.391471 -0.250495 -0.209263 0.261873 0.226763 0.305845 0.225055 0.234361 0.222239 0.230029 0.217942 0.235973 0.267021 0.222362 0.220260 0.223859 0.217704 0.228721 0.228687 0.358845</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">-0.087356 -0.128390 0.287750 0.024670 0.317910 0.289762 0.464684 -0.319418 -0.124869 -0.234170 -0.165040 0.121651 -0.117971 -0.153096 -0.173767 -0.021775 0.019424</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.29663570e+00 1.03451820e-01 3.55682934e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.60204873e+02 -9.34611162e+00 1.71653292e+02 -7.72083753e+00 -2.81319286e+00 9.75690798e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.5151 -4.2866 -0.0009 -0.0007 -0.0007 8.7770 21.1903 26.7409 45.9752</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">21.0953 26.7068 45.9182 56.1020 97.3885 149.3626 155.6997 182.3733 187.7709 209.9870 214.5153 268.0659 279.2795 344.6321 348.8764 364.3441 414.9772 430.8687 440.7137 457.6679 480.9932 508.3300 526.6559 544.1559 560.0673 570.6530 598.1607 708.4906 714.6680 724.2518 754.2993 757.1527 805.0948 819.4703 838.1865 848.1829 883.3790 926.8218 932.2590 939.0654 973.1389 977.5601 997.2742 1014.2587 1038.7059 1039.9432 1047.0625 1066.7549 1091.8908 1144.9100 1152.8431 1170.1586 1171.0774 1197.4506 1226.0884 1236.2112 1243.8027 1285.8598 1296.0613 1313.6762 1350.4455 1375.8472 1393.8816 1396.5751 1398.0704 1420.2865 1438.6136 1447.7665 1470.2672 1471.2807 1478.1194 1486.6881 1493.5814 1497.5733 1522.7383 1589.4422 1603.1937 1617.7001 1634.8505 2944.5292 2946.2871 2966.1191 2983.2953 3011.7069 3040.2934 3074.0179 3081.6328 3102.4176 3111.7776 3117.6899 3132.7680 3145.8755 3155.0456 3166.7123 3554.9693 3582.4322</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.0685 4.1840 1.0500 4.2088 3.5760 3.3471 2.7351 2.7550 2.3815 2.0865 2.5702 3.1411 2.6594 4.1733 2.8444 1.1500 1.7854 2.7354 2.8900 2.4456 3.7169 3.9609 5.4156 3.9653 2.9644 4.3305 5.5427 4.3463 3.1863 3.1693 4.3966 1.4763 1.4595 4.8893 2.8480 1.5551 1.2971 3.1880 1.3743 1.3443 1.5140 1.3458 1.7727 1.4953 2.0813 1.5045 1.5282 2.7546 2.9784 1.6782 1.3793 1.0720 1.5236 1.6202 1.3665 1.9001 2.5768 1.7144 1.5257 2.0782 1.8193 3.1009 1.3070 1.8928 2.1464 2.9686 2.3396 1.6115 1.0482 1.0572 1.0922 1.3983 1.2252 1.6913 2.9620 5.0636 6.4886 6.7456 6.5285 1.0416 1.0563 1.0372 1.1021 1.0957 1.0977 1.0980 1.0953 1.0909 1.0887 1.0887 1.0871 1.0932 1.0939 1.1004 1.0760 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0011 0.0018 0.0013 0.0078 0.0200 0.0440 0.0391 0.0540 0.0495 0.0542 0.0697 0.1330 0.1222 0.2920 0.2040 0.0899 0.1811 0.2992 0.3307 0.3018 0.5067 0.6030 0.8850 0.6918 0.5479 0.8309 1.1684 1.2854 0.9588 0.9795 1.4739 0.4986 0.5574 1.9345 1.1789 0.6592 0.5964 1.6135 0.7037 0.6985 0.8448 0.7577 1.0388 0.9063 1.3230 0.9587 0.9871 1.8469 2.0922 1.2961 1.0801 0.8648 1.2311 1.3688 1.2103 1.7108 2.3488 1.6701 1.5099 2.1131 1.9548 3.4584 1.4961 2.1751 2.4718 3.5282 2.8528 1.9902 1.3350 1.3484 1.4059 1.8209 1.6104 2.2348 4.0466 7.5370 9.8259 10.4008 10.2806 5.3208 5.4025 5.3764 5.7793 5.8557 5.9783 6.1132 6.1286 6.1862 6.2110 6.2351 6.2861 6.3744 6.4154 6.5018 8.0117 8.0604</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.3123 0.2733 0.2146 0.5707 1.0280 0.6140 1.7318 1.2097 4.0420 0.9079 1.1935 10.0288 0.3668 4.6068 24.8655 122.6204 125.5948 22.9319 5.6350 20.4491 18.0367 2.1396 1.6826 0.9011 3.9662 1.4506 2.4006 5.0458 6.8389 0.8190 7.9934 80.3224 47.7009 24.4202 4.4956 0.6752 6.3924 2.9974 0.2205 3.2723 14.6463 0.6632 6.3527 5.2510 7.1778 0.6519 15.0028 73.6472 38.6912 40.0886 40.5863 2.9697 3.0148 23.3397 10.5964 6.1412 34.4709 46.7184 8.6390 55.3175 21.2333 26.1306 12.9501 12.4559 5.6353 4.3896 36.7245 30.7559 19.8906 4.8185 7.7444 85.9646 12.4344 17.3431 310.1707 3.6725 25.7699 1.8198 69.7035 54.3410 20.7520 70.7041 18.0670 28.0671 28.5852 20.6973 19.2175 32.7654 14.8475 27.8041 1.9612 21.1388 21.5951 23.3913 19.6840 28.9584</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">0.00 0.09 0.20 -0.01 -0.05 0.00 -0.01 -0.03 -0.01 0.00 -0.04 -0.09 -0.02 -0.04 0.09 0.00 -0.03 -0.06 0.00 0.03 -0.02 -0.02 -0.01 0.08 0.01 0.02 -0.11 0.02 0.05 -0.12 -0.05 -0.09 0.21 0.01 0.05 0.07 0.01 -0.08 -0.17 0.00 0.07 -0.03 0.02 0.08 0.09 0.02 -0.05 -0.16 0.02 0.03 -0.03 -0.01 -0.09 -0.14 0.01 0.03 -0.12 -0.03 -0.08 0.03 -0.03 -0.03 0.15 0.03 0.03 -0.18 0.03 0.08 -0.19 -0.05 -0.03 0.24 -0.05 -0.19 0.19 -0.06 -0.10 0.27 0.01 -0.14 -0.26 0.00 0.03 -0.02 0.02 0.09 -0.09 -0.01 0.11 0.00 0.02 0.14 0.19 0.03 -0.09 -0.25 0.03 0.05 -0.02 0.00 0.16 0.28 -0.11 0.00 0.01 0.00 -0.06 0.19 0.00 -0.03 0.11 -0.01 -0.05 0.20 0.00 -0.01 0.03 0.01 -0.02 0.08 0.00 0.04 -0.10 0.00 0.03 -0.07 0.00 -0.02 0.09 0.00 0.01 -0.02 0.00 -0.02 0.06 -0.05 0.00 -0.02 0.08 -0.02 0.05 -0.01 0.09 -0.22 -0.03 0.02 -0.14 0.09 0.00 -0.07 0.04 0.02 -0.17 -0.07 0.00 0.25 0.03 -0.11 0.24 0.02 -0.05 0.19 0.00 0.05 -0.12 0.01 -0.05 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                        y3="0.28811"
                        z3="-0.078311"/>
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                        z3="-0.013614"/>
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                        y3="1.120684"
                        z3="1.120638"/>
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                        id="a17"
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                        y3="0.548758"
                        z3="0.359577"/>
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                        y3="-1.297841"
                        z3="-1.226681"/>
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                        x3="0.623423"
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                        x3="0.202038"
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                        z3="-0.365691"/>
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                        x3="-4.439601"
                        y3="1.856208"
                        z3="0.1999"/>
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                        id="a22"
                        x3="-1.418833"
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                        id="a23"
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                        z3="-0.880858"/>
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                        id="a26"
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                        z3="0.1384"/>
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                        z3="1.515377"/>
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                        id="a28"
                        x3="-6.387179"
                        y3="0.007818"
                        z3="-0.5539"/>
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                        id="a29"
                        x3="-6.123787"
                        y3="-1.578958"
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                        x3="5.489128"
                        y3="-0.905819"
                        z3="-1.180059"/>
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                        y3="1.894409"
                        z3="1.863722"/>
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                        id="a33"
                        x3="6.004445"
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                        z3="0.502375"/>
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                        x3="3.80817"
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                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17NO/c1-11-7-8-14(12(2)9-11)16-10-13-5-3-4-6-15(13)17/h3-9,16-17H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,16,17,13,15,10,9,8,4,7,5,6,3,12,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:34ONC3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s5s7;s3;s7s9;s5;s1s6;s6;s7;s12;s13;s15s16;s4;s4;s2;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
