<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271716</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-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="0.81183"
                        y3="-3.24452"
                        z3="-0.55735"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.20359"
                        y3="-2.68593"
                        z3="0.21245"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.07197"
                        y3="-0.84174"
                        z3="1.4544"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.01023"
                        y3="-1.45575"
                        z3="0.58793"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.1997"
                        y3="-0.6213"
                        z3="0.29306"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.03513"
                        y3="-0.00111"
                        z3="0.6583"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.48301"
                        y3="-1.11673"
                        z3="0.5754"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0583"
                        y3="0.65563"
                        z3="-0.26946"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.46934"
                        y3="0.9474"
                        z3="-0.23661"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.60939"
                        y3="-0.33539"
                        z3="0.31832"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.18588"
                        y3="1.43423"
                        z3="-0.53308"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.21651"
                        y3="1.35315"
                        z3="0.97604"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.77352"
                        y3="-0.57474"
                        z3="-0.38852"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.12982"
                        y3="2.1246"
                        z3="0.2513"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.68231"
                        y3="0.20187"
                        z3="-1.11022"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.67646"
                        y3="1.77791"
                        z3="-0.52816"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.86317"
                        y3="1.55242"
                        z3="-0.79223"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.64469"
                        y3="-1.63982"
                        z3="1.98424"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.58707"
                        y3="-0.24851"
                        z3="2.25989"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.59588"
                        y3="-2.12102"
                        z3="0.98639"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.06488"
                        y3="1.03956"
                        z3="-0.50897"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.59956"
                        y3="-0.72649"
                        z3="0.54242"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.06688"
                        y3="2.42174"
                        z3="-0.97403"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.64897"
                        y3="1.8073"
                        z3="1.78574"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.63244"
                        y3="-1.62722"
                        z3="-0.63762"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.26923"
                        y3="3.17488"
                        z3="0.50205"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.25201"
                        y3="-0.24649"
                        z3="-1.92283"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.46949"
                        y3="2.8543"
                        z3="-0.46238"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.50493"
                        y3="1.5679"
                        z3="0.16134"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.04468"
                        y3="1.58047"
                        z3="-1.5465"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.57272"
                        y3="2.15471"
                        z3="-1.35522"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.44164"
                        y3="-4.16458"
                        z3="-0.77052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C15H15NO"/>
               <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/C15H15NO/c1-12-7-9-14(10-8-12)15(16-17)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,12,13,10,11,7,8,3,9,6,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;;s2s3;s4;s3;s5;s5;;s7s9;s8s9;s6;s6;s12;s13;s9;s14s15;s3;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;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-29900.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=000271716.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">000271716</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 32 4 4 6 18 19 5 7 8 12 13 10 20 11 21 10 11 16 22 23 14 24 15 25 17 26 17 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3913 1.0144 1.3039 1.5162 1.506 1.1161 1.1117 1.4826 1.4043 1.4025 1.4028 1.4036 1.3947 1.091 1.3954 1.0916 1.4047 1.4043 1.494 1.0879 1.088 1.398 1.0881 1.3964 1.0907 1.3979 1.0888 1.3992 1.089 1.0981 1.0981 1.1007 1.0877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">2 1 4 4 4 6 6 18 2 2 3 4 4 7 3 3 12 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 6 6 14 6 6 15 12 12 17 13 13 17 9 9 9 28 28 29 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">32 4 6 18 19 18 19 19 3 5 5 7 8 8 12 13 13 10 20 20 11 21 21 11 16 16 9 22 22 9 23 23 14 24 24 15 25 25 17 26 26 17 27 27 28 29 30 29 30 30 15 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">102.3619 114.737 112.3604 110.3634 108.5925 108.7779 111.3523 105.1551 115.442 127.2521 117.2813 119.6441 120.7527 119.6027 120.1206 120.1693 119.6995 120.2192 119.6724 120.1047 120.1545 119.9978 119.8461 119.4133 120.2791 120.3009 120.2581 119.7127 120.0275 120.3443 119.6447 120.0107 119.9839 120.2675 119.7486 120.036 119.7783 120.1854 120.2542 119.7726 119.9732 120.2301 119.8123 119.9576 112.3921 112.3796 110.5566 106.981 107.1158 107.1104 119.7961 120.1288 120.0751</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">32 1 1 6 6 18 18 19 19 4 4 18 18 19 19 2 2 3 3 4 4 8 8 4 4 7 7 3 3 13 13 3 3 12 12 5 5 20 20 5 5 21 21 11 11 16 16 10 10 16 16 10 10 10 11 11 11 6 6 24 24 6 6 25 25 12 12 26 26 13 13 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">4 3 5 2 5 2 5 2 5 12 13 12 13 12 13 7 8 7 8 10 20 10 20 11 21 11 21 14 24 14 24 15 25 15 25 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 28 29 30 28 29 30 17 26 17 26 17 27 17 27 15 31 15 31 14 31 14 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-177.8085 -178.6587 -0.5272 -97.2992 84.3742 24.2991 -154.0275 139.0752 -39.2514 -121.8194 59.365 115.6819 -63.1337 0.2525 -178.563 -52.1479 127.6103 125.9536 -54.2881 -179.1998 1.5057 1.0391 -178.2554 179.5432 -0.9119 -0.6985 178.8465 -178.8015 1.1793 0.0196 -179.9996 178.923 -1.2689 0.1025 179.9106 -0.6116 179.8552 178.6798 -0.8534 -0.0692 179.7062 -179.6148 0.1605 -0.1582 179.3735 -179.2267 0.305 0.499 -179.2756 179.5673 -0.2073 -150.9828 -30.2359 89.3831 29.957 150.7039 -89.6771 -0.1086 179.8857 179.9105 -0.0952 -0.1364 179.8931 -179.9437 0.0858 0.0752 -179.958 -179.9191 0.0478 0.0476 -179.9193 -179.982 0.0511</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8778 NPrTT= 44953 LenC2= 7979 LenP2D= 26400.</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= 200 RedAO= T EigKep= 7.07D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 169</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="90">0.00083 0.00350 0.00833 0.00857 0.01471 0.01545 0.01565 0.01868 0.01939 0.02055 0.02061 0.02077 0.02080 0.02092 0.02095 0.02102 0.02107 0.02109 0.02115 0.02116 0.02121 0.02125 0.02139 0.02222 0.04261 0.05221 0.06318 0.07147 0.07286 0.10385 0.13602 0.15360 0.15687 0.15993 0.15995 0.16000 0.16000 0.16002 0.16002 0.16005 0.16026 0.16041 0.16072 0.16282 0.21002 0.21825 0.21997 0.22033 0.22452 0.23008 0.23619 0.23964 0.24736 0.24795 0.25127 0.30301 0.31288 0.31989 0.32444 0.32671 0.32890 0.33610 0.33655 0.33893 0.33966 0.34620 0.34691 0.34786 0.34940 0.34979 0.35037 0.35049 0.35086 0.35377 0.36835 0.41396 0.41643 0.41697 0.41900 0.44870 0.45151 0.45191 0.45526 0.45677 0.45895 0.46317 0.46879 0.51136 0.60151 0.89060</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.69256960D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00191446 0.00000156 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000102 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.77751 1.87368 2.51400 2.89880 2.89391 2.09037 2.09082 2.80622 2.70135 2.69854 2.67958 2.67893 2.66225 2.05835 2.65888 2.06592 2.67944 2.68103 2.86761 2.07341 2.07278 2.67105 2.07475 2.66914 2.07107 2.67149 2.07131 2.67338 2.07135 2.08667 2.08670 2.09338 2.07077 1.76783 2.00280 2.01331 1.85476 1.91370 1.89547 1.91598 1.86395 1.91080 2.27649 2.09579 2.16046 2.07844 2.04405 2.09969 2.11112 2.07155 2.10910 2.08209 2.09197 2.12085 2.09384 2.06833 2.05066 2.11715 2.11519 2.12586 2.07665 2.08067 2.11581 2.08315 2.08423 2.10895 2.08554 2.08868 2.10521 2.08123 2.09674 2.09558 2.09220 2.09541 2.09988 2.09025 2.09306 1.94713 1.94687 1.93528 1.88843 1.87157 1.87109 2.08520 2.09885 2.09914 -3.13827 3.13503 -0.02292 -1.88950 1.26648 0.21186 -2.91534 2.22033 -0.90687 -2.45358 0.73216 1.75061 -1.34684 -0.28141 2.90433 -0.09577 3.06979 3.02800 -0.08963 -3.11342 0.02006 0.00464 3.13812 3.11935 -0.04210 0.00014 3.12187 -3.09721 0.03901 0.00123 3.13745 3.10035 -0.04225 0.00220 -3.14040 -0.00968 3.13296 3.14007 -0.00048 -0.00010 3.13824 -3.12212 0.01623 0.00941 -3.13323 -3.11183 0.02871 -0.00453 3.14032 3.11674 -0.02160 -2.64446 -0.53021 1.55387 0.51824 2.63249 -1.56662 -0.00380 3.14012 -3.14001 0.00391 -0.00309 3.13893 3.13952 -0.00165 0.00291 -3.13790 -3.14102 0.00135 0.00050 3.14131 -3.14152 -0.00070</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">-0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 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="159">-0.00012 0.00000 -0.00003 0.00006 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00012 0.00008 -0.00009 0.00004 0.00006 0.00011 0.00006 -0.00018 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00006 -0.00005 -0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00004 -0.00006 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00036 -0.00004 0.00002 -0.00043 -0.00049 -0.00033 -0.00038 -0.00049 -0.00054 0.00055 0.00052 0.00049 0.00046 0.00061 0.00058 0.00141 0.00096 0.00148 0.00103 -0.00033 -0.00036 0.00011 0.00008 0.00025 0.00028 -0.00017 -0.00014 -0.00003 -0.00005 -0.00001 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00004 0.00004 0.00006 0.00011 0.00009 0.00008 0.00006 -0.00007 -0.00010 -0.00003 -0.00006 0.00001 0.00004 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00007 0.00005 0.00005 0.00001 0.00002 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00001 0.00001 -0.00003 0.00002 -0.00004 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00001 -0.00004 -0.00002 -0.00001 0.00004 0.00004 0.00000 -0.00010 0.00014 -0.00004 -0.00002 0.00007 -0.00005 -0.00003 0.00005 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00020 0.00020 0.00018 -0.00037 -0.00036 -0.00037 -0.00035 -0.00038 -0.00037 -0.00040 -0.00041 -0.00037 -0.00038 -0.00041 -0.00042 0.00121 0.00102 0.00119 0.00100 -0.00007 -0.00005 0.00012 0.00014 0.00000 0.00007 -0.00017 -0.00010 -0.00004 -0.00004 -0.00002 -0.00003 0.00005 0.00003 0.00004 0.00002 0.00001 -0.00004 -0.00001 -0.00005 0.00010 0.00005 0.00003 -0.00001 -0.00009 -0.00004 -0.00006 -0.00001 0.00003 0.00008 0.00001 0.00005 0.00027 0.00028 0.00028 0.00030 0.00031 0.00031 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00011 0.00001 -0.00006 0.00009 -0.00005 0.00000 0.00000 0.00000 0.00005 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00006 0.00009 -0.00014 0.00001 0.00005 0.00015 0.00010 -0.00018 -0.00008 0.00017 -0.00008 0.00000 0.00008 -0.00007 0.00003 -0.00001 -0.00002 0.00004 -0.00006 0.00003 0.00004 0.00002 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00006 0.00007 -0.00008 -0.00006 -0.00006 -0.00001 0.00002 -0.00001 -0.00055 0.00016 0.00020 -0.00081 -0.00085 -0.00069 -0.00073 -0.00087 -0.00091 0.00016 0.00011 0.00012 0.00008 0.00020 0.00015 0.00262 0.00198 0.00267 0.00203 -0.00040 -0.00041 0.00023 0.00022 0.00025 0.00035 -0.00035 -0.00025 -0.00007 -0.00009 -0.00003 -0.00005 0.00008 0.00006 0.00004 0.00002 0.00002 0.00000 0.00003 0.00001 0.00022 0.00014 0.00012 0.00004 -0.00016 -0.00014 -0.00009 -0.00007 0.00004 0.00012 -0.00002 0.00005 0.00030 0.00029 0.00029 0.00037 0.00036 0.00036 -0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.77740 1.87369 2.51394 2.89889 2.89386 2.09038 2.09082 2.80622 2.70140 2.69856 2.67959 2.67894 2.66226 2.05834 2.65887 2.06590 2.67942 2.68105 2.86755 2.07340 2.07277 2.67106 2.07475 2.66915 2.07106 2.67149 2.07131 2.67338 2.07135 2.08668 2.08671 2.09339 2.07077 1.76789 2.00289 2.01317 1.85478 1.91375 1.89561 1.91608 1.86377 1.91072 2.27666 2.09570 2.16046 2.07852 2.04399 2.09972 2.11112 2.07153 2.10913 2.08203 2.09200 2.12089 2.09386 2.06827 2.05065 2.11716 2.11518 2.12586 2.07666 2.08067 2.11581 2.08319 2.08418 2.10897 2.08556 2.08864 2.10521 2.08121 2.09676 2.09558 2.09220 2.09541 2.09989 2.09025 2.09305 1.94719 1.94692 1.93535 1.88836 1.87151 1.87103 2.08519 2.09887 2.09913 -3.13882 3.13519 -0.02272 -1.89030 1.26563 0.21117 -2.91608 2.21946 -0.90779 -2.45342 0.73227 1.75072 -1.34677 -0.28122 2.90448 -0.09315 3.07177 3.03067 -0.08760 -3.11383 0.01965 0.00487 3.13834 3.11960 -0.04175 -0.00021 3.12162 -3.09728 0.03892 0.00120 3.13740 3.10043 -0.04219 0.00224 -3.14038 -0.00966 3.13296 3.14010 -0.00047 0.00011 3.13838 -3.12200 0.01627 0.00925 -3.13337 -3.11193 0.02864 -0.00449 3.14043 3.11671 -0.02155 -2.64416 -0.52992 1.55416 0.51861 2.63284 -1.56626 -0.00381 3.14014 -3.14000 0.00396 -0.00309 3.13891 3.13953 -0.00165 0.00295 -3.13788 -3.14101 0.00134 0.00047 3.14130 -3.14153 -0.00071</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">0.000050 0.000007 0.007813 0.001915</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">-3.983786e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 32 4 4 6 18 19 5 7 8 12 13 10 20 11 21 10 11 16 22 23 14 24 15 25 17 26 17 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4698 0.9915 1.3304 1.534 1.5314 1.1062 1.1064 1.485 1.4295 1.428 1.418 1.4176 1.4088 1.0892 1.407 1.0932 1.4179 1.4187 1.5175 1.0972 1.0969 1.4135 1.0979 1.4124 1.096 1.4137 1.0961 1.4147 1.0961 1.1042 1.1042 1.1078 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">2 1 4 4 4 6 6 18 2 2 3 4 4 7 3 3 12 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 6 6 14 6 6 15 12 12 17 13 13 17 9 9 9 28 28 29 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">32 4 6 18 19 18 19 19 3 5 5 7 8 8 12 13 13 10 20 20 11 21 21 11 16 16 9 22 22 9 23 23 14 24 24 15 25 25 17 26 26 17 27 27 28 29 30 29 30 30 15 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">101.2892 114.7519 115.354 106.2701 109.6471 108.6022 109.7776 106.7966 109.4808 130.4332 120.0797 123.785 119.086 117.1156 120.3033 120.9585 118.691 120.8424 119.2948 119.8612 121.5159 119.968 118.5066 117.4943 121.3037 121.1915 121.8027 118.9835 119.2138 121.227 119.3555 119.4173 120.834 119.4928 119.6724 120.6195 119.2458 120.1346 120.0679 119.8741 120.0579 120.3141 119.7626 119.9233 111.5622 111.5472 110.8833 108.1993 107.2332 107.2058 119.4729 120.2554 120.2716</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">32 1 1 6 6 18 18 19 19 4 4 18 18 19 19 2 2 3 3 4 4 8 8 4 4 7 7 3 3 13 13 3 3 12 12 5 5 20 20 5 5 21 21 11 11 16 16 10 10 16 16 10 10 10 11 11 11 6 6 24 24 6 6 25 25 12 12 26 26 13 13 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">4 3 5 2 5 2 5 2 5 12 13 12 13 12 13 7 8 7 8 10 20 10 20 11 21 11 21 14 24 14 24 15 25 15 25 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 28 29 30 28 29 30 17 26 17 26 17 27 17 27 15 31 15 31 14 31 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-179.8095 179.624 -1.3133 -108.2603 72.5641 12.1387 -167.0369 127.2156 -51.96 -140.5798 41.9495 100.3024 -77.1683 -16.1238 166.4056 -5.4873 175.8858 173.4916 -5.1353 -178.386 1.1493 0.2658 179.8011 178.7257 -2.4124 0.0079 178.8698 -177.4568 2.2353 0.0706 179.7628 177.6369 -2.4208 0.1263 -179.9314 -0.5547 179.5052 179.9126 -0.0275 -0.006 179.8078 -178.8841 0.9297 0.539 -179.521 -178.2949 1.6451 -0.2595 179.9268 178.5758 -1.2379 -151.5163 -30.3788 89.0302 29.6929 150.8303 -89.7606 -0.218 179.9159 -179.9096 0.2243 -0.1768 179.8474 179.8815 -0.0943 0.1668 -179.7886 -179.9673 0.0773 0.0286 179.984 -179.9956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.811827"
                                 y3="-3.244524"
                                 z3="-0.557349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.20359"
                                 y3="-2.685934"
                                 z3="0.212453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.07197"
                                 y3="-0.841742"
                                 z3="1.454398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.01023"
                                 y3="-1.455753"
                                 z3="0.587931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.199697"
                                 y3="-0.621296"
                                 z3="0.293063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.035134"
                                 y3="-0.001108"
                                 z3="0.658304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.483014"
                                 y3="-1.116733"
                                 z3="0.575396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.058304"
                                 y3="0.65563"
                                 z3="-0.269456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.469337"
                                 y3="0.947396"
                                 z3="-0.236614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.609387"
                                 y3="-0.335385"
                                 z3="0.31832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.185877"
                                 y3="1.434233"
                                 z3="-0.533079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.216513"
                                 y3="1.35315"
                                 z3="0.976043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.773518"
                                 y3="-0.574741"
                                 z3="-0.388516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.12982"
                                 y3="2.124596"
                                 z3="0.2513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.682314"
                                 y3="0.201865"
                                 z3="-1.11022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.67646"
                                 y3="1.777906"
                                 z3="-0.528163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.86317"
                                 y3="1.552422"
                                 z3="-0.792227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.644687"
                                 y3="-1.639818"
                                 z3="1.984237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.587071"
                                 y3="-0.248513"
                                 z3="2.259887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.595877"
                                 y3="-2.121018"
                                 z3="0.986392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.064884"
                                 y3="1.039561"
                                 z3="-0.508967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.59956"
                                 y3="-0.726491"
                                 z3="0.54242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.066875"
                                 y3="2.421739"
                                 z3="-0.974027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.648967"
                                 y3="1.807297"
                                 z3="1.78574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.632444"
                                 y3="-1.627223"
                                 z3="-0.637615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.269226"
                                 y3="3.174878"
                                 z3="0.502049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.252011"
                                 y3="-0.246488"
                                 z3="-1.922826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.469485"
                                 y3="2.854302"
                                 z3="-0.462378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.504925"
                                 y3="1.567895"
                                 z3="0.161335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.044679"
                                 y3="1.580472"
                                 z3="-1.546502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.572724"
                                 y3="2.154706"
                                 z3="-1.355215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.441644"
                                 y3="-4.16458"
                                 z3="-0.770515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO/c1-12-7-9-14(10-8-12)15(16-17)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.3956 -30.2057 -12.5557 -8.3014 17.2515 -26.5348 -16.2608 -1.2413 -20.4020 -8.7363</array>
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                  </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>
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.476807"
                                 y3="-2.354494"
                                 z3="-0.096301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.255872"
                                 y3="1.254132"
                                 z3="0.878824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.412914"
                                 y3="-0.959011"
                                 z3="-0.780841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.187215"
                                 y3="2.630284"
                                 z3="0.200616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.304132"
                                 y3="1.735524"
                                 z3="1.997851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.993849"
                                 y3="-1.395232"
                                 z3="-0.991384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.807239"
                                 y3="3.042425"
                                 z3="0.48215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.494639"
                                 y3="-0.088639"
                                 z3="-2.515981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.664081"
                                 y3="2.755147"
                                 z3="-0.26081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.585265"
                                 y3="1.274051"
                                 z3="-0.658363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.542121"
                                 y3="2.034434"
                                 z3="-1.884672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.408438"
                                 y3="2.13642"
                                 z3="-1.785463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.485247"
                                 y3="-4.480486"
                                 z3="0.352191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO/c1-12-7-9-14(10-8-12)15(16-17)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,12,13,10,11,7,8,3,9,6,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;;s2s3;s4;s3;s5;s5;;s7s9;s8s9;s6;s6;s12;s13;s9;s14s15;s3;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.469794 0.000000 3.711044 2.341809 0.000000 2.359554 1.330353 1.533981 0.000000 2.916156 2.556866 2.615666 1.484986 0.000000 4.670327 3.392732 1.531393 2.590386 3.333039 0.000000 2.785064 3.149360 3.949958 2.570895 1.429495 4.691227 0.000000 4.333891 3.789091 2.951334 2.511196 1.428008 3.273191 2.437926 0.000000 5.239979 5.357094 5.277031 4.372871 2.889009 5.643672 2.469929 2.462174 0.000000 4.126725 4.552425 5.078556 3.851827 2.468424 5.662434 1.408803 2.803304 1.417898 0.000000 5.293353 5.016156 4.354502 3.815846 2.473764 4.565118 2.815996 1.407019 1.418741 2.425002 0.000000 6.022147 4.727203 2.558744 3.804478 4.302231 1.417974 5.705027 3.799027 6.178396 6.484204 4.903017 0.000000 4.617988 3.555809 2.566785 3.066706 3.773494 1.417630 4.911981 3.928273 6.009200 5.895783 5.109358 2.439350 0.000000 7.076148 5.846922 3.863337 4.983157 5.379599 2.462332 6.713407 4.775911 6.975526 7.388393 5.696153 1.413457 2.823189 0.000000 5.922707 4.944289 3.866051 4.441402 4.962107 2.458536 6.048760 4.874898 6.821114 6.872495 5.870148 2.817933 1.412449 2.442924 0.000000 6.639078 6.856867 6.751231 5.890116 4.406258 7.026197 3.861767 3.855422 1.517475 2.559106 2.558425 7.425354 7.357607 8.098109 8.031104 0.000000 7.038367 5.941000 4.379252 5.245169 5.660948 2.848552 6.865990 5.245799 7.271646 7.565013 6.139606 2.449222 2.452242 1.413693 1.414693 8.384355 0.000000 3.774641 2.308560 1.106179 2.127800 3.483813 2.156281 4.681076 4.017505 6.265141 5.923138 5.419071 3.132981 2.973437 4.368588 4.254015 7.759307 4.825419 0.000000 4.395663 3.124170 1.106413 2.172221 2.847934 2.171625 4.193208 2.837250 5.171588 5.157010 4.141134 2.646647 3.459145 4.055145 4.624850 6.579550 4.867952 1.776268 0.000000 2.054110 2.890048 4.319408 2.802767 2.180280 5.180011 1.089232 3.429614 3.449944 2.167769 3.905166 6.342294 5.267045 7.372782 6.465972 4.726061 7.430132 4.837737 4.700795 0.000000 4.894939 4.045131 2.542784 2.719088 2.189524 2.595157 3.437950 1.093237 3.438578 3.896145 2.154790 2.822168 3.496233 3.828127 4.345270 4.712360 4.489295 3.638752 2.285953 4.348057 0.000000 4.531424 5.235377 6.057864 4.732473 3.454002 6.683224 2.164852 3.900452 2.175521 1.097203 3.422704 7.557547 6.824748 8.444744 7.790411 2.762904 8.552814 6.833131 6.170701 2.482837 4.993344 0.000000 6.337025 5.942724 4.945996 4.677903 3.459222 4.955793 3.912807 2.167020 2.178217 3.423622 1.096870 4.988693 5.571763 5.627805 6.146533 2.764810 6.176782 6.036797 4.602208 5.002004 2.466546 4.335901 0.000000 6.409552 5.086033 2.756030 4.094337 4.524515 2.179206 5.944023 3.890240 6.267059 6.662550 4.932002 1.097911 3.435295 2.177092 3.915835 7.473581 3.441612 3.302622 2.391916 6.631071 2.835063 7.752443 4.919640 0.000000 3.802523 2.927642 2.764400 2.776448 3.581912 2.174609 4.505340 4.106957 5.962098 5.600701 5.286641 3.431854 1.095963 3.919151 2.179549 7.348706 3.445257 3.025048 3.810023 4.659198 3.946905 6.425047 5.925112 4.339751 0.000000 8.092777 6.841837 4.735313 5.923065 6.237778 3.451941 7.580325 5.471582 7.602170 8.157686 6.258825 2.177765 3.919267 1.096093 3.438408 8.619018 2.179953 5.226713 4.736367 8.303648 4.456929 9.229169 6.015198 2.502932 5.015225 0.000000 6.232395 5.431690 4.740922 5.100709 5.589729 3.448239 6.510737 5.625833 7.349564 7.312752 6.539409 3.914036 2.175674 3.437360 1.096113 8.507411 2.179423 5.057635 5.590038 6.829869 5.233934 8.142337 6.859731 5.011942 2.506781 4.346271 0.000000 7.396780 7.452273 7.039067 6.375541 4.927117 7.272180 4.620573 4.112954 2.180285 3.432917 2.725328 7.473062 7.748540 8.116243 8.366191 1.104217 8.543118 8.077095 6.715112 5.560545 4.794175 3.758788 2.522572 7.395754 7.879557 8.508689 8.929593 0.000000 6.828159 7.230468 7.389063 6.392467 4.926063 7.823124 4.119601 4.610864 2.180113 2.729440 3.430525 8.316432 8.154170 9.070045 8.916596 1.104235 9.353176 8.334645 7.214721 4.810900 5.546689 2.525069 3.758185 8.337327 8.042322 9.625333 9.367621 1.788930 0.000000 7.041675 7.299462 7.224103 6.359247 4.898404 7.306155 4.349283 4.348415 2.174472 3.084476 3.088839 7.702678 7.454654 8.212321 7.974791 1.107769 8.342544 8.251304 7.171206 5.169766 5.159235 3.193094 3.201412 7.876199 7.435017 8.736687 8.336396 1.780794 1.780496 0.000000 8.032202 6.982985 5.475000 6.311153 6.664284 3.944355 7.817765 6.188361 8.078903 8.438793 6.963270 3.443583 3.445686 2.181833 2.182907 9.091083 1.095804 5.897359 5.943310 8.392149 5.443587 9.402511 6.905871 4.347676 4.351249 2.514827 2.513876 9.220520 10.093965 8.951689 0.000000 0.991511 1.927164 4.267319 3.112359 3.873303 5.218914 3.761159 5.277132 6.223480 5.075495 6.277644 6.598327 5.076045 7.628154 6.353391 7.606317 7.527760 4.087049 5.008298 2.947422 5.763315 5.395472 7.313188 7.009109 4.179701 8.662361 6.584392 8.378115 7.755391 7.994120 8.503008 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6483766 0.2996423 0.2314546</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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8778 NPrTT= 44953 LenC2= 7958 LenP2D= 26253.</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= 200 RedAO= T EigKep= 6.47D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32.</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">-709.292163745103</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.382047067789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089883322686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.523721686890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141674619101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.273540392826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.250181294064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.534878117120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261337724294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.562598069088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027719951968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.563072430620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000474361532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.563102306072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029875452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.563104742968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002436896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.563208192952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103449984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.563208209158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.563208385610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.563208486179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.563208504173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.563208504954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.563208505043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.563208505058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-709.563208505</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.066782488604e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.860006202201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.339571788986e+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=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   939524096 MDV=   737368033</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368033 LenY=   737327592</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.30748930e-01 1.67017938e-01 -4.90995080e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020627770 -0.034770500 -0.028464980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033111432 0.000271671 0.023326855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947614 -0.008123866 0.014700299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001324921 0.010372281 0.008124924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006345533 -0.011543359 -0.001065687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002558117 0.000420711 0.007339700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003538579 -0.009175697 0.002193835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009703545 0.006323843 -0.001965622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005458044 0.005062993 0.000407252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001923338 -0.001902721 0.001589032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000426758 0.002613992 -0.000974557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000510106 0.002561552 0.002417807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000486792 -0.007068859 -0.002173219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001831873 0.010953925 0.002349676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005222703 -0.004395695 -0.007661156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009749951 0.006527987 -0.002641387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006750759 0.005924147 -0.005486035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004561229 0.000356867 -0.005986253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001730010 0.000197831 -0.004675206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228260 -0.001813437 0.001100882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109461 0.000350610 -0.000589755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005575529 -0.001029674 0.001251363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000207454 0.005280854 -0.002044853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003472106 0.001260571 0.004482403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001415351 -0.003354802 -0.000098568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850093 0.004979439 0.000959520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002749313 -0.001875623 -0.003570557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001882592 0.003974056 -0.000480733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003030272 -0.002073040 0.002450463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002596651 0.000009835 -0.004306078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003597183 0.003190319 -0.002854519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009450918 0.016493791 0.002345153</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034770500</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008141014</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575501127818</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575592885922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091758104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575592189486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000696436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575655926037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063736551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575655096023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000830015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575656344844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001248821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575656390686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575656394364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575656395012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575656395055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575656395057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-709.575656395</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.059046153514e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.829142655478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.324564742845e+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=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   939524096 MDV=   737368033</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368033 LenY=   737327592</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-18.798603 -14.044376 -9.947415 -9.918682 -9.917873 -9.915678 -9.907926 -9.905147 -9.904964 -9.903715 -9.903337 -9.903221 -9.902044 -9.900264 -9.899194 -9.898342 -9.893605 -0.974702 -0.807334 -0.774929 -0.771595 -0.704749 -0.697205 -0.671445 -0.671184 -0.636043 -0.620457 -0.549269 -0.544388 -0.541086 -0.527522 -0.494861 -0.480372 -0.455960 -0.422332 -0.411358 -0.409315 -0.403827 -0.399989 -0.383007 -0.376485 -0.372684 -0.369540 -0.360855 -0.353767 -0.346605 -0.338354 -0.334702 -0.317783 -0.311205 -0.308073 -0.300430 -0.296418 -0.288782 -0.242814 -0.224622 -0.223507 -0.222451 -0.214785 -0.198680 -0.073567 -0.037962 -0.036131 -0.030704 0.009059 0.023228 0.074466 0.088530 0.097029 0.098243 0.101029 0.111632 0.119783 0.130498 0.133748 0.140092 0.145315 0.153347 0.157650 0.163771 0.165615 0.166797 0.176311 0.184063 0.190594 0.195211 0.213649 0.223034 0.227010 0.234912 0.247057 0.250187 0.254710 0.260856 0.266728 0.278567 0.288343 0.291508 0.298799 0.311664 0.324347 0.334079 0.336825 0.340790 0.348282 0.354872 0.363435 0.368053 0.370070 0.374201 0.382905 0.389319 0.393748 0.400920 0.404904 0.410409 0.415514 0.422702 0.424874 0.432096 0.435757 0.442712 0.455762 0.460009 0.473051 0.480527 0.501273 0.509830 0.527973 0.531097 0.538704 0.553639 0.560266 0.578320 0.597926 0.612712 0.620051 0.626777 0.632710 0.638934 0.646973 0.664540 0.679822 0.694702 0.719349 0.735792 0.746827 0.765025 0.784059 0.807495 0.821356 0.866395 0.889810 0.913037 0.917339 0.937026 0.950983 0.952683 0.990406 1.003155 1.017138 1.019031 1.031827 1.041577 1.071087 1.085110 1.095871 1.101036 1.114003 1.153585 1.177953 1.184417 1.237882 1.267247 1.288509 1.315373 1.339542 1.378224 1.441948 1.463563 1.494989 1.518742 1.635580 22.294870 22.384318 22.533924 22.544715 22.559791 22.581795 22.594293 22.637952 22.650758 22.676432 22.686614 22.705445 22.729304 22.779784 22.796703 31.504488 41.455570</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">29.118248 22.047460 15.954605 15.954622 15.956413 15.955852 15.955410 15.955915 15.953573 15.955650 15.955021 15.956298 15.954416 15.954477 15.954557 15.953946 15.956024 2.501428 1.914339 1.489764 1.618862 1.627229 1.546376 1.609706 1.605326 1.610548 1.523165 1.545185 1.436766 1.518333 1.496435 1.551419 1.369103 1.076369 1.358824 1.351246 1.341342 1.525186 1.360898 1.402782 1.150670 1.021821 1.223631 1.354020 1.456109 1.310332 1.347217 1.355131 1.246535 1.296143 1.222615 1.438519 1.359305 1.413774 1.525003 1.252114 1.153845 2.041047 1.229043 1.682318 1.700512 1.360188 1.373744 1.420141 1.715744 2.521405 1.978157 1.256539 1.394719 1.219003 1.210291 1.527845 1.266602 1.183607 1.150716 1.185006 1.241940 1.225932 1.232949 1.276125 1.305029 1.145775 1.143107 1.053385 1.318389 1.273614 1.409990 1.162561 1.209144 1.000387 1.361455 1.216392 1.349076 1.663005 1.332099 1.216761 1.350840 1.368019 1.334473 1.378043 1.716585 1.608886 1.625491 1.350454 1.557842 1.640706 1.720621 2.059240 1.809712 1.867016 1.699423 1.715751 2.055625 1.789692 1.817585 1.942197 1.902358 1.916748 2.193246 1.687526 1.860854 1.976219 1.859226 2.157953 1.807619 1.949812 1.881047 2.104863 1.936137 2.082898 2.124155 1.935590 2.181534 2.615556 1.982261 2.440727 2.507020 2.457368 2.850192 2.784588 2.598199 1.999785 2.366377 2.496409 2.641387 2.170320 2.335940 2.351988 2.343737 2.096097 2.351738 3.049714 3.114267 2.913325 2.952852 2.859926 2.882503 2.974750 2.952695 3.065363 2.897061 2.853624 2.912227 3.056435 2.700233 2.749469 2.796841 2.821541 2.679783 2.637978 3.029529 2.558860 2.706983 2.616373 2.738834 2.741339 2.833429 2.820712 2.925618 3.918118 2.937354 3.009467 4.642816 57.411132 57.408000 57.417383 57.411036 57.406381 57.408225 57.407123 57.401571 57.386727 57.384591 57.394467 57.392903 57.399145 57.382107 57.381556 80.063245 105.851049</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.059046153514D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3175.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T13:44:46.000+01:00</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.411597 -0.050951 -0.653499 0.025916 0.358365 0.494815 -0.367900 -0.374559 0.466093 -0.412463 -0.421026 -0.446365 -0.390735 -0.232295 -0.223497 -0.824059 -0.252907 0.242929 0.227068 0.250430 0.261090 0.237059 0.238673 0.245139 0.261475 0.229771 0.228280 0.226360 0.225777 0.237546 0.231206 0.373862</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="55">-9.91568 -9.90793 -9.90515 -9.90496 -9.90372 -9.90334 -9.90322 -9.90204 -9.90026 -9.89919 -9.89834 -9.89361 -0.97470 -0.80733 -0.77493 -0.77160 -0.70475 -0.69721 -0.67144 -0.67118 -0.63604 -0.62046 -0.54927 -0.54439 -0.54109 -0.52752 -0.49486 -0.48037 -0.45596 -0.42233 -0.41136 -0.40932 -0.40383 -0.39999 -0.38301 -0.37649 -0.37268 -0.36954 -0.36086 -0.35377 -0.34661 -0.33835 -0.33470 -0.31778 -0.31120 -0.30807 -0.30043 -0.29642 -0.28878 -0.24281 -0.22462 -0.22351 -0.22245 -0.21479 -0.19868</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.07357 -0.03796 -0.03613 -0.03070 0.00906 0.02323 0.07447 0.08853 0.09703 0.09824 0.10103 0.11163 0.11978 0.13050 0.13375 0.14009 0.14532 0.15335 0.15765 0.16377 0.16561 0.16680 0.17631 0.18406 0.19059 0.19521 0.21365 0.22303 0.22701 0.23491 0.24706 0.25019 0.25471 0.26086 0.26673 0.27857 0.28834 0.29151 0.29880 0.31166 0.32435 0.33408 0.33683 0.34079 0.34828 0.35487 0.36344 0.36805 0.37007 0.37420 0.38290 0.38932 0.39375 0.40092 0.40490 0.41041 0.41551 0.42270 0.42487 0.43210 0.43576 0.44271 0.45576 0.46001 0.47305 0.48053 0.50127 0.50983 0.52797 0.53110 0.53870 0.55364 0.56027 0.57832 0.59793 0.61271 0.62005 0.62678 0.63271 0.63893 0.64697 0.66454 0.67982 0.69470 0.71935 0.73579 0.74683 0.76502 0.78406 0.80749 0.82136 0.86639 0.88981 0.91304 0.91734 0.93703 0.95098 0.95268 0.99041 1.00315 1.01714 1.01903 1.03183 1.04158 1.07109 1.08511 1.09587 1.10104 1.11400 1.15358 1.17795 1.18442 1.23788 1.26725 1.28851 1.31537 1.33954 1.37822 1.44195 1.46356 1.49499 1.51874 1.63558 22.29487 22.38432 22.53392 22.54472 22.55979 22.58180 22.59429 22.63795 22.65076 22.67643 22.68661 22.70544 22.72930 22.77978 22.79670 31.50449 41.45557</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               dictRef="x:label"
                               size="200">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">1.13251 0.85925 0.96235 0.93470 1.12022 0.99128 1.26789 0.41234 0.25776 0.51229 1.16030 0.82965 0.93287 0.82196 0.91648 0.94394 0.87936 0.20409 0.13319 0.27005 1.17422 0.81410 0.71997 0.72538 0.87363 0.92797 0.89189 0.13951 0.22423 0.17833 1.17445 0.81387 0.76951 0.38587 0.88686 0.86017 0.79496 0.07499 -0.01212 0.16035 1.17435 0.81387 0.75007 0.47151 0.88374 0.91022 0.80976 -0.08874 -0.20635 0.17090 1.17443 0.81399 0.75727 0.38930 0.80601 0.87834 0.88715 0.10230 -0.13098 -0.18462 1.17440 0.81396 0.75575 0.56500 0.88314 0.97427 0.74927 0.01468 0.21046 0.20459 1.17439 0.81388 0.75310 0.57973 0.92199 0.91688 0.77009 0.13803 0.05116 0.24126 1.17445 0.81403 0.76038 0.39490 0.88502 0.91606 0.76140 -0.11289 -0.20194 0.15945 1.17439 0.81402 0.74859 0.56527 0.91428 0.91401 0.78607 0.20330 0.03625 0.24714 1.17438 0.81402 0.74929 0.55780 0.89441 0.93501 0.78744 0.07224 0.21393 0.22467 1.17439 0.81406 0.75025 0.55358 0.82482 0.88373 0.90561 0.19991 0.12330 0.21742 1.17438 0.81403 0.75122 0.56372 0.81940 0.90589 0.89015 0.16369 0.21721 0.08266 1.17442 0.81415 0.75528 0.52346 0.81398 0.89857 0.88994 0.16926 0.17521 0.01017 1.17442 0.81413 0.75557 0.52719 0.81103 0.88201 0.90932 0.15602 0.02841 0.16404 1.17419 0.81432 0.72366 0.72956 0.89486 0.91542 0.92176 0.18694 0.22015 0.22721 1.17442 0.81417 0.75464 0.53657 0.82233 0.88534 0.89537 0.21136 0.07401 0.08124 0.50571 0.23870 0.51097 0.26415 0.51048 0.18176 0.51765 0.23430 0.51619 0.25477 0.51635 0.25377 0.51662 0.24974 0.51496 0.23376 0.51638 0.25899 0.51616 0.25957 0.51002 0.26449 0.50976 0.26401 0.50613 0.25570 0.51599 0.25680 0.48410 0.14194</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.450595 -0.091890 -0.669229 0.091081 0.310649 0.506794 -0.345517 -0.360512 0.449149 -0.403321 -0.423184 -0.447079 -0.382342 -0.224438 -0.222137 -0.808067 -0.249463 0.255592 0.224878 0.307766 0.248054 0.229038 0.229879 0.233648 0.251289 0.224633 0.224263 0.225496 0.226226 0.238166 0.227213 0.373961</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">2.74502789e-01 3.32940000e-01 -1.14378212e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6977 0.8462 -0.2907</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1347</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.6675 -86.6295 -98.1852</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0998 -1.0054 2.6985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8401 6.1979 -5.3578 -1.0998 -1.0054 2.6985</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.5652 -37.7491 -28.2809 -5.5778 28.8013 -40.2407 -25.5121 7.6912 -8.0677 -3.1729</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4191.4734 -1260.5964 -552.4184 64.5766 25.1287 64.3215 135.4550 39.1905 135.0888 -920.5368 -785.8503 -383.6646 28.2143 7.7136 34.2126</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">-709.5756564</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.067E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.624E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.6245887,4.6079975,-3.9834088,-0.8176471,-0.7475137,2.0062483</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2745028 0.33294 -0.1143782</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.85992621"
                        y3="-3.56573336"
                        z3="0.2751335">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005229 0.000006369 -0.000010929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006950 0.000046628 -0.000011479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000023466 0.000021434 -0.000000226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013826 -0.000098658 -0.000036020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015062 0.000032769 0.000043908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000017378 -0.000025450 -0.000007847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008071 -0.000003270 -0.000023359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007569 -0.000002675 -0.000013189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022590 0.000006723 -0.000005829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004829 0.000000279 -0.000000730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015991 0.000003546 0.000010613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000568 -0.000001313 0.000008012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001422 0.000000799 -0.000004940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001952 0.000002612 0.000011073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003852 0.000013136 0.000001880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000033710 -0.000019009 0.000019851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001525 0.000005125 0.000002602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002738 -0.000004361 0.000006015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001756 -0.000018497 0.000003004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005988 0.000001717 -0.000012540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000158 -0.000003342 0.000001077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001396 0.000005526 -0.000004429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004939 -0.000002267 0.000006754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002485 -0.000007124 0.000005531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001066 0.000006269 -0.000002594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000253 -0.000002212 0.000011816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000255 0.000009407 -0.000000253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008457 0.000004387 0.000008374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005576 0.000008192 -0.000000698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005071 0.000015376 0.000003901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000483 0.000005957 0.000007940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000033 -0.000008074 -0.000017289</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.21077411"
                        y3="-2.76398835"
                        z3="0.8843124"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.16847361"
                        y3="-0.73783275"
                        z3="1.56370613"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.02295454"
                        y3="-1.45470807"
                        z3="0.91587311"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.20142224"
                        y3="-0.6754542"
                        z3="0.45853145"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.04178538"
                        y3="0.07872061"
                        z3="0.60676728"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.40607472"
                        y3="-1.26954404"
                        z3="-0.03067635"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16084333"
                        y3="0.75022993"
                        z3="0.52914264"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.45223125"
                        y3="0.94489819"
                        z3="-0.35059884"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.50009964"
                        y3="-0.47061644"
                        z3="-0.41739259"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.25806197"
                        y3="1.53770075"
                        z3="0.13455049"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.56214472"
                        y3="1.33504055"
                        z3="1.00868465"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.39000564"
                        y3="-0.42458699"
                        z3="-0.67194206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.41279591"
                        y3="2.07352739"
                        z3="0.15493309"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.23647788"
                        y3="0.31270901"
                        z3="-1.52920051"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.62330252"
                        y3="1.79575601"
                        z3="-0.80597157"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.75199798"
                        y3="1.56487591"
                        z3="-1.11972159"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.79205339"
                        y3="-1.52705153"
                        z3="2.02404605"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.81072932"
                        y3="-0.091797"
                        z3="2.38760361"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.47680681"
                        y3="-2.35449417"
                        z3="-0.09630075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.25587229"
                        y3="1.2541321"
                        z3="0.87882405"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.41291408"
                        y3="-0.95901112"
                        z3="-0.78084121"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.18721533"
                        y3="2.63028435"
                        z3="0.20061564"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.30413248"
                        y3="1.73552441"
                        z3="1.99785132"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.99384927"
                        y3="-1.39523198"
                        z3="-0.99138424"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.80723884"
                        y3="3.04242495"
                        z3="0.4821503"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.49463891"
                        y3="-0.08863884"
                        z3="-2.5159811"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.66408136"
                        y3="2.75514667"
                        z3="-0.26080986"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.58526475"
                        y3="1.27405079"
                        z3="-0.6583629"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.54212072"
                        y3="2.03443393"
                        z3="-1.88467186"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.40843792"
                        y3="2.13641986"
                        z3="-1.78546261"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.48524659"
                        y3="-4.48048556"
                        z3="0.35219132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15NO/c1-12-7-9-14(10-8-12)15(16-17)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,12,13,10,11,7,8,3,9,6,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;;s2s3;s4;s3;s5;s5;;s7s9;s8s9;s6;s6;s12;s13;s9;s14s15;s3;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271716</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H15NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.85993"
                        y3="-3.56573"
                        z3="0.27513"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.21077"
                        y3="-2.76399"
                        z3="0.88431"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.16847"
                        y3="-0.73783"
                        z3="1.56371"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.02296"
                        y3="-1.45471"
                        z3="0.91587"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.20142"
                        y3="-0.67545"
                        z3="0.45853"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.04178"
                        y3="0.07872"
                        z3="0.60677"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.40607"
                        y3="-1.26954"
                        z3="-0.03068"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16084"
                        y3="0.75023"
                        z3="0.52914"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.45223"
                        y3="0.9449"
                        z3="-0.3506"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.5001"
                        y3="-0.47062"
                        z3="-0.41739"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.25806"
                        y3="1.5377"
                        z3="0.13455"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.56215"
                        y3="1.33504"
                        z3="1.00869"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.39001"
                        y3="-0.42459"
                        z3="-0.67194"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4128"
                        y3="2.07353"
                        z3="0.15493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.23648"
                        y3="0.31271"
                        z3="-1.5292"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6233"
                        y3="1.79576"
                        z3="-0.80597"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7520"
                        y3="1.56488"
                        z3="-1.11972"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.79205"
                        y3="-1.52705"
                        z3="2.02405"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.81073"
                        y3="-0.0918"
                        z3="2.3876"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.47681"
                        y3="-2.35449"
                        z3="-0.0963"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.25587"
                        y3="1.25413"
                        z3="0.87882"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.41291"
                        y3="-0.95901"
                        z3="-0.78084"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.18722"
                        y3="2.63028"
                        z3="0.20062"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.30413"
                        y3="1.73552"
                        z3="1.99785"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.99385"
                        y3="-1.39523"
                        z3="-0.99138"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.80724"
                        y3="3.04243"
                        z3="0.48215"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.49464"
                        y3="-0.08864"
                        z3="-2.51598"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.66408"
                        y3="2.75515"
                        z3="-0.26081"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.58527"
                        y3="1.27405"
                        z3="-0.65836"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.54212"
                        y3="2.03443"
                        z3="-1.88467"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.40844"
                        y3="2.13642"
                        z3="-1.78546"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.48525"
                        y3="-4.48049"
                        z3="0.35219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C15H15NO"/>
               <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/C15H15NO/c1-12-7-9-14(10-8-12)15(16-17)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,12,13,10,11,7,8,3,9,6,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;;s2s3;s4;s3;s5;s5;;s7s9;s8s9;s6;s6;s12;s13;s9;s14s15;s3;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;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-30661.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=000271716-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">000271716</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000158 0.000040 0.086652 0.030573</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">-1.058121e-05</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">1089.0976210130</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.859926"
                                 y3="-3.565733"
                                 z3="0.275133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.210774"
                                 y3="-2.763988"
                                 z3="0.884312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.168474"
                                 y3="-0.737833"
                                 z3="1.563706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.022955"
                                 y3="-1.454708"
                                 z3="0.915873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.201422"
                                 y3="-0.675454"
                                 z3="0.458531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.041785"
                                 y3="0.078721"
                                 z3="0.606767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.406075"
                                 y3="-1.269544"
                                 z3="-0.030676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.160843"
                                 y3="0.75023"
                                 z3="0.529143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.452231"
                                 y3="0.944898"
                                 z3="-0.350599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.5001"
                                 y3="-0.470616"
                                 z3="-0.417393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.258062"
                                 y3="1.537701"
                                 z3="0.13455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.562145"
                                 y3="1.335041"
                                 z3="1.008685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.390006"
                                 y3="-0.424587"
                                 z3="-0.671942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.412796"
                                 y3="2.073527"
                                 z3="0.154933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.236478"
                                 y3="0.312709"
                                 z3="-1.529201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.623303"
                                 y3="1.795756"
                                 z3="-0.805972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.751998"
                                 y3="1.564876"
                                 z3="-1.119722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.792053"
                                 y3="-1.527052"
                                 z3="2.024046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.810729"
                                 y3="-0.091797"
                                 z3="2.387604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.476807"
                                 y3="-2.354494"
                                 z3="-0.096301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.255872"
                                 y3="1.254132"
                                 z3="0.878824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.412914"
                                 y3="-0.959011"
                                 z3="-0.780841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.187215"
                                 y3="2.630284"
                                 z3="0.200616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.304132"
                                 y3="1.735524"
                                 z3="1.997851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.993849"
                                 y3="-1.395232"
                                 z3="-0.991384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.807239"
                                 y3="3.042425"
                                 z3="0.48215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.494639"
                                 y3="-0.088639"
                                 z3="-2.515981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.664081"
                                 y3="2.755147"
                                 z3="-0.26081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.585265"
                                 y3="1.274051"
                                 z3="-0.658363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.542121"
                                 y3="2.034434"
                                 z3="-1.884672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.408438"
                                 y3="2.13642"
                                 z3="-1.785463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.485247"
                                 y3="-4.480486"
                                 z3="0.352191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO/c1-12-7-9-14(10-8-12)15(16-17)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,12,13,10,11,7,8,3,9,6,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;;s2s3;s4;s3;s5;s5;;s7s9;s8s9;s6;s6;s12;s13;s9;s14s15;s3;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.469793 0.000000 3.711044 2.341809 0.000000 2.359554 1.330353 1.533982 0.000000 2.916156 2.556866 2.615666 1.484986 0.000000 4.670327 3.392731 1.531393 2.590387 3.333038 0.000000 2.785064 3.149359 3.949958 2.570895 1.429495 4.691227 0.000000 4.333891 3.789090 2.951334 2.511195 1.428008 3.273190 2.437927 0.000000 5.239979 5.357093 5.277032 4.372870 2.889009 5.643671 2.469928 2.462174 0.000000 4.126725 4.552425 5.078557 3.851827 2.468425 5.662434 1.408803 2.803305 1.417897 0.000000 5.293353 5.016156 4.354502 3.815846 2.473764 4.565117 2.815996 1.407019 1.418740 2.425002 0.000000 6.022147 4.727204 2.558745 3.804478 4.302232 1.417975 5.705028 3.799027 6.178396 6.484205 4.903017 0.000000 4.617987 3.555809 2.566785 3.066706 3.773494 1.417630 4.911982 3.928273 6.009200 5.895783 5.109358 2.439350 0.000000 7.076147 5.846921 3.863336 4.983157 5.379598 2.462331 6.713407 4.775911 6.975526 7.388393 5.696153 1.413457 2.823189 0.000000 5.922707 4.944289 3.866051 4.441402 4.962107 2.458536 6.048761 4.874899 6.821114 6.872496 5.870148 2.817934 1.412449 2.442924 0.000000 6.639078 6.856867 6.751232 5.890116 4.406259 7.026197 3.861767 3.855423 1.517476 2.559105 2.558425 7.425355 7.357608 8.098110 8.031105 0.000000 7.038367 5.941000 4.379252 5.245170 5.660948 2.848552 6.865990 5.245799 7.271646 7.565013 6.139606 2.449222 2.452242 1.413693 1.414693 8.384355 0.000000 3.774640 2.308560 1.106178 2.127801 3.483812 2.156282 4.681076 4.017505 6.265141 5.923138 5.419072 3.132982 2.973437 4.368588 4.254016 7.759307 4.825420 0.000000 4.395663 3.124170 1.106414 2.172222 2.847934 2.171625 4.193208 2.837249 5.171588 5.157011 4.141134 2.646647 3.459145 4.055145 4.624851 6.579551 4.867953 1.776268 0.000000 2.054110 2.890048 4.319408 2.802767 2.180280 5.180011 1.089232 3.429614 3.449943 2.167770 3.905166 6.342295 5.267046 7.372782 6.465972 4.726061 7.430132 4.837737 4.700795 0.000000 4.894938 4.045130 2.542784 2.719088 2.189523 2.595156 3.437951 1.093237 3.438578 3.896145 2.154790 2.822168 3.496233 3.828126 4.345270 4.712361 4.489295 3.638752 2.285953 4.348057 0.000000 4.531424 5.235377 6.057864 4.732472 3.454002 6.683224 2.164851 3.900452 2.175521 1.097203 3.422703 7.557548 6.824748 8.444744 7.790412 2.762904 8.552814 6.833131 6.170701 2.482837 4.993344 0.000000 6.337024 5.942723 4.945996 4.677903 3.459221 4.955792 3.912806 2.167019 2.178217 3.423621 1.096869 4.988692 5.571763 5.627805 6.146533 2.764811 6.176782 6.036797 4.602207 5.002003 2.466545 4.335900 0.000000 6.409551 5.086032 2.756029 4.094336 4.524514 2.179206 5.944023 3.890239 6.267058 6.662550 4.932001 1.097910 3.435295 2.177092 3.915835 7.473581 3.441613 3.302622 2.391916 6.631071 2.835063 7.752442 4.919639 0.000000 3.802522 2.927642 2.764399 2.776448 3.581912 2.174608 4.505340 4.106956 5.962097 5.600701 5.286641 3.431855 1.095963 3.919151 2.179550 7.348706 3.445257 3.025048 3.810023 4.659198 3.946904 6.425047 5.925111 4.339751 0.000000 8.092777 6.841837 4.735314 5.923066 6.237777 3.451941 7.580326 5.471582 7.602170 8.157686 6.258825 2.177765 3.919267 1.096093 3.438408 8.619019 2.179953 5.226714 4.736367 8.303648 4.456929 9.229169 6.015197 2.502932 5.015225 0.000000 6.232394 5.431690 4.740922 5.100709 5.589728 3.448239 6.510738 5.625833 7.349563 7.312753 6.539409 3.914036 2.175673 3.437360 1.096112 8.507412 2.179423 5.057635 5.590038 6.829870 5.233934 8.142337 6.859731 5.011941 2.506781 4.346271 0.000000 7.396780 7.452273 7.039067 6.375540 4.927117 7.272179 4.620573 4.112954 2.180285 3.432917 2.725328 7.473062 7.748541 8.116242 8.366191 1.104217 8.543118 8.077095 6.715112 5.560545 4.794175 3.758788 2.522572 7.395754 7.879557 8.508689 8.929593 0.000000 6.828159 7.230468 7.389063 6.392467 4.926063 7.823123 4.119601 4.610864 2.180113 2.729440 3.430525 8.316433 8.154171 9.070045 8.916596 1.104235 9.353177 8.334646 7.214721 4.810901 5.546690 2.525069 3.758185 8.337327 8.042322 9.625334 9.367621 1.788931 0.000000 7.041675 7.299461 7.224103 6.359247 4.898404 7.306155 4.349283 4.348416 2.174472 3.084476 3.088839 7.702679 7.454655 8.212321 7.974791 1.107769 8.342544 8.251304 7.171207 5.169766 5.159236 3.193094 3.201413 7.876199 7.435017 8.736687 8.336396 1.780795 1.780496 0.000000 8.032202 6.982985 5.475000 6.311154 6.664283 3.944355 7.817765 6.188361 8.078903 8.438793 6.963271 3.443584 3.445686 2.181833 2.182907 9.091084 1.095804 5.897360 5.943311 8.392150 5.443588 9.402511 6.905871 4.347676 4.351249 2.514827 2.513876 9.220520 10.093965 8.951690 0.000000 0.991512 1.927165 4.267319 3.112360 3.873304 5.218914 3.761159 5.277133 6.223480 5.075496 6.277644 6.598328 5.076046 7.628154 6.353392 7.606317 7.527760 4.087049 5.008298 2.947422 5.763315 5.395472 7.313188 7.009109 4.179701 8.662362 6.584392 8.378115 7.755392 7.994121 8.503009 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H15NO</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="1.079214"
                                 y3="3.368564"
                                 z3="0.495895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.067159"
                                 y3="2.805465"
                                 z3="-0.231457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.215073"
                                 y3="1.052688"
                                 z3="-1.277467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.044036"
                                 y3="1.514475"
                                 z3="-0.53282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.149829"
                                 y3="0.557235"
                                 z3="-0.275731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.150589"
                                 y3="0.139358"
                                 z3="-0.480095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.409148"
                                 y3="0.93036"
                                 z3="0.288494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.97674"
                                 y3="-0.815018"
                                 z3="-0.630937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.24897"
                                 y3="-1.386693"
                                 z3="0.125674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.428337"
                                 y3="-0.024228"
                                 z3="0.474885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.000249"
                                 y3="-1.760317"
                                 z3="-0.434618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.789017"
                                 y3="-0.957894"
                                 z3="-1.111838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.437889"
                                 y3="0.401112"
                                 z3="0.883216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.695779"
                                 y3="-1.776135"
                                 z3="-0.400413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.340345"
                                 y3="-0.417052"
                                 z3="1.598195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.340752"
                                 y3="-2.4127"
                                 z3="0.36662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.973645"
                                 y3="-1.509147"
                                 z3="0.959747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.767497"
                                 y3="1.971083"
                                 z3="-1.551346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.926944"
                                 y3="0.558479"
                                 z3="-2.224511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.580666"
                                 y3="1.9687"
                                 z3="0.569308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.025549"
                                 y3="-1.155114"
                                 z3="-1.048952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.38604"
                                 y3="0.297254"
                                 z3="0.903031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.827905"
                                 y3="-2.806001"
                                 z3="-0.717398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.579112"
                                 y3="-1.170235"
                                 z3="-2.168369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.950397"
                                 y3="1.247568"
                                 z3="1.380205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.18148"
                                 y3="-2.61946"
                                 z3="-0.904711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.550342"
                                 y3="-0.20337"
                                 z3="2.652569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.287077"
                                 y3="-3.241027"
                                 z3="-0.361589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.345351"
                                 y3="-1.959225"
                                 z3="0.299708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.248639"
                                 y3="-2.857479"
                                 z3="1.376986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.67347"
                                 y3="-2.1436"
                                 z3="1.515176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.790071"
                                 y3="4.309413"
                                 z3="0.615455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H15NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15NO/c1-12-7-9-14(10-8-12)15(16-17)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,12,13,10,11,7,8,3,9,6,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;;s2s3;s4;s3;s5;s5;;s7s9;s8s9;s6;s6;s12;s13;s9;s14s15;s3;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;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">0.6483767 0.2996423 0.2314546</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= 8778 NPrTT= 44953 LenC2= 7958 LenP2D= 26253.</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= 200 RedAO= T EigKep= 6.47D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32.</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">-709.320081518131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.383758026273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063676508143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.497464443647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113706417373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.123022066249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.374442377398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.539508486231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.416486419982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575132556804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035624070573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575562467432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000429910628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575666965406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104497974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575687080734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020115327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575690635306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003554572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575654121881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036513426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575654396799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575654263561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000133238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575654535196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575654553937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575654554360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575654554410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-709.575654554390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-709.575654554</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.059046865504e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.829142754635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.324564792518e+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=206216596.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141346 IEndB=      141346 NGot=   939524096 MDV=   737367701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737367701 LenY=   737327260</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=  20100 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523572 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=206084733.</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= 20100 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 5.19D+02 1.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 1.31D+02 1.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 6.15D-01 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 2.72D-04 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 3.85D-08 2.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 3.48D-12 1.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 1.27D-15 3.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 461 with 99 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 173.60 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">196.932 2.166 197.980 7.297 12.590 125.889</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">323.480 8.744 428.323 23.645 49.849 250.794</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">PT2031.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T13:53:21.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.79861 -14.04437 -9.94741 -9.91868 -9.91787 -9.91567 -9.90792 -9.90514 -9.90497 -9.90372 -9.90333 -9.90322 -9.90204 -9.90027 -9.89919 -9.89834 -9.89360 -0.97470 -0.80733 -0.77493 -0.77160 -0.70475 -0.69720 -0.67145 -0.67118 -0.63604 -0.62046 -0.54927 -0.54439 -0.54109 -0.52752 -0.49486 -0.48037 -0.45597 -0.42233 -0.41136 -0.40931 -0.40383 -0.39999 -0.38301 -0.37648 -0.37268 -0.36954 -0.36086 -0.35377 -0.34660 -0.33835 -0.33470 -0.31778 -0.31120 -0.30807 -0.30043 -0.29642 -0.28878 -0.24281 -0.22462 -0.22351 -0.22245 -0.21479 -0.19868</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.07357 -0.03796 -0.03613 -0.03070 0.00906 0.02323 0.07446 0.08854 0.09703 0.09826 0.10103 0.11163 0.11978 0.13049 0.13375 0.14009 0.14532 0.15335 0.15765 0.16377 0.16562 0.16680 0.17631 0.18405 0.19059 0.19522 0.21365 0.22303 0.22703 0.23491 0.24707 0.25019 0.25472 0.26085 0.26674 0.27857 0.28836 0.29154 0.29885 0.31164 0.32437 0.33408 0.33681 0.34079 0.34825 0.35489 0.36341 0.36805 0.37009 0.37420 0.38298 0.38933 0.39376 0.40090 0.40490 0.41041 0.41552 0.42274 0.42488 0.43210 0.43576 0.44271 0.45578 0.46001 0.47305 0.48053 0.50129 0.50982 0.52798 0.53111 0.53871 0.55365 0.56030 0.57832 0.59792 0.61270 0.62006 0.62677 0.63270 0.63893 0.64695 0.66450 0.67979 0.69470 0.71936 0.73583 0.74682 0.76501 0.78407 0.80751 0.82136 0.86639 0.88982 0.91304 0.91735 0.93707 0.95100 0.95269 0.99040 1.00314 1.01715 1.01903 1.03183 1.04158 1.07108 1.08511 1.09587 1.10101 1.11401 1.15359 1.17797 1.18442 1.23789 1.26725 1.28850 1.31539 1.33955 1.37823 1.44195 1.46357 1.49500 1.51875 1.63558 22.29487 22.38432 22.53393 22.54472 22.55979 22.58179 22.59429 22.63795 22.65076 22.67643 22.68661 22.70545 22.72930 22.77979 22.79670 31.50449 41.45556</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.450599 -0.091880 -0.669329 0.091094 0.310753 0.506973 -0.345533 -0.360605 0.449234 -0.403334 -0.423238 -0.447048 -0.382458 -0.224476 -0.222144 -0.808075 -0.249422 0.255601 0.224886 0.307774 0.248058 0.229033 0.229887 0.233644 0.251252 0.224651 0.224266 0.225494 0.226229 0.238160 0.227188 0.373963</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">-0.076636 -0.091880 -0.188843 0.091094 0.310753 0.506973 -0.037759 -0.112547 0.449234 -0.174301 -0.193351 -0.213404 -0.131205 0.000176 0.002122 -0.118192 -0.022234</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">2.43746757e-01 -3.72116962e-01 3.69616526e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.96931639e+02 2.16639593e+00 1.97980019e+02 7.29749734e+00 1.25903975e+01 1.25888884e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.7430 -5.7022 -0.0007 0.0003 0.0010 4.8285 16.4506 29.0780 30.3032</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">16.3661 29.0325 30.2917 47.5857 68.7765 101.3202 163.0611 217.6999 248.9992 257.7955 272.4234 323.3815 341.2438 372.0172 403.1945 405.2509 436.2037 442.1912 468.5886 474.0879 557.8266 599.7049 621.5022 637.8751 655.7835 685.8087 707.7637 729.0055 754.4409 798.7074 803.8732 837.0288 852.9666 856.5939 865.6560 915.9170 961.0474 962.6725 979.2074 987.6772 989.9646 991.9851 996.7685 1012.0558 1026.7816 1046.4094 1057.3503 1082.0366 1134.6869 1171.0254 1185.1138 1188.0197 1204.6450 1208.7978 1234.0364 1260.7718 1278.7094 1302.1343 1325.2302 1335.2685 1368.5897 1381.9294 1395.4432 1412.6993 1440.1652 1458.7169 1469.1098 1472.2334 1483.1641 1503.9469 1561.0641 1571.8967 1594.0235 1613.3553 1622.1042 2974.4831 2994.5790 3048.0510 3055.8854 3085.8207 3109.6837 3121.8620 3123.4040 3124.8477 3135.1227 3145.9123 3162.2566 3169.4725 3210.2197 3558.0772</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">4.1859 1.0566 3.3212 4.1930 5.1442 4.2090 4.4732 4.2295 5.3250 4.0482 7.1764 5.1416 2.5992 3.7201 2.6722 2.8290 1.8800 2.2685 2.6447 2.2728 4.3462 4.7626 5.9957 6.2848 4.8940 4.2417 1.7797 2.4387 2.1726 3.9363 3.6854 1.6943 1.3205 1.2497 3.4321 1.5950 2.2653 1.3610 1.3826 1.4249 5.2258 1.4208 1.3296 3.3485 2.2365 1.5846 3.1433 1.5893 1.3816 1.0626 1.2205 1.1173 2.5934 1.1907 2.6119 3.0839 1.4060 1.3512 1.3204 1.3323 5.3080 7.5279 1.2256 3.1855 2.1362 1.1367 1.1049 1.0552 2.1915 2.4685 5.2233 5.9249 6.0309 6.0570 6.2270 1.0387 1.0593 1.1007 1.0946 1.0999 1.0875 1.0902 1.0858 1.0903 1.0912 1.0958 1.1015 1.0932 1.0933 1.0673</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0007 0.0005 0.0018 0.0056 0.0143 0.0255 0.0701 0.1181 0.1945 0.1585 0.3138 0.3168 0.1783 0.3033 0.2559 0.2737 0.2108 0.2613 0.3421 0.3010 0.7968 1.0092 1.3645 1.5066 1.2400 1.1754 0.5252 0.7636 0.7286 1.4795 1.4032 0.6994 0.5660 0.5402 1.5153 0.7884 1.2327 0.7432 0.7811 0.8189 3.0175 0.8237 0.7783 2.0207 1.3892 1.0223 2.0705 1.0964 1.0481 0.8585 1.0100 0.9291 2.2173 1.0250 2.3435 2.8881 1.3545 1.3499 1.3663 1.3996 5.8577 8.4703 1.4061 3.7457 2.6104 1.4251 1.4051 1.3475 2.8403 3.2896 7.4996 8.6254 9.0286 9.2889 9.6535 5.4147 5.5970 6.0250 6.0224 6.1710 6.1962 6.2602 6.2409 6.2727 6.3192 6.3895 6.4895 6.4705 6.6383 7.9611</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0387 0.4639 0.1123 0.2833 0.2797 1.0465 0.3624 1.3387 0.1446 0.2491 0.1331 0.7914 1.2536 2.9896 6.5510 0.0346 80.9587 36.5979 14.6605 8.0485 25.9440 24.2419 9.6651 0.7693 1.7781 21.6427 60.8292 25.3587 43.4198 8.8239 9.0782 25.8737 15.9713 0.5005 71.2803 24.8021 58.0278 3.3607 0.0923 4.7177 0.4882 3.7902 1.5983 4.6975 9.2415 19.6935 10.8364 17.7845 0.9825 0.5708 17.5054 1.9852 4.7499 10.0613 0.8714 27.6168 52.0498 19.5485 4.1991 1.0325 5.7643 0.2133 10.9635 3.0700 6.1199 28.5988 15.1211 11.8938 21.1200 24.1706 10.1261 2.4231 0.4403 12.8315 28.1118 33.9603 15.9715 10.2460 22.9098 16.7624 10.4917 21.3648 0.4629 18.8682 16.1688 34.6706 25.1542 6.6117 5.1936 53.5211</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">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</array>
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                        z3="-1.785463"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.485247"
                        y3="-4.480486"
                        z3="0.352191"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15NO/c1-12-7-9-14(10-8-12)15(16-17)11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,12,13,10,11,7,8,3,9,6,5,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.2/rA:32ON2CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:s1;;s2s3;s4;s3;s5;s5;;s7s9;s8s9;s6;s6;s12;s13;s9;s14s15;s3;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
