<?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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000156236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.5043"
                        y3="3.9034"
                        z3="-0.0009"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.3693"
                        y3="-1.4783"
                        z3="-0.0024"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.4399"
                        y3="-1.2256"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.3087"
                        y3="-0.1841"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.3154"
                        y3="-1.0425"
                        z3="1.2580"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.3152"
                        y3="-1.0414"
                        z3="-1.2592"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.9423"
                        y3="-2.6889"
                        z3="-0.0013"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0113"
                        y3="-0.6311"
                        z3="0.0011"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0145"
                        y3="0.3141"
                        z3="0.0016"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6484"
                        y3="1.1456"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2911"
                        y3="1.6751"
                        z3="0.0011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.6225"
                        y3="2.0907"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3894"
                        y3="-0.1470"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.0478"
                        y3="-0.3685"
                        z3="1.2087"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0473"
                        y3="-0.3661"
                        z3="-1.2072"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7502"
                        y3="2.6964"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3704"
                        y3="-0.8112"
                        z3="1.2080"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.3700"
                        y3="-0.8089"
                        z3="-1.2079"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.0315"
                        y3="-1.0316"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.1049"
                        y3="-1.8020"
                        z3="1.3032"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.8122"
                        y3="-0.0666"
                        z3="1.2836"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7160"
                        y3="-1.1311"
                        z3="2.1719"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.8123"
                        y3="-0.0655"
                        z3="-1.2838"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.1043"
                        y3="-1.8011"
                        z3="-1.3054"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.7155"
                        y3="-1.1286"
                        z3="-2.1730"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7891"
                        y3="-3.3867"
                        z3="-0.0022"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3483"
                        y3="-2.9216"
                        z3="0.8904"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.3474"
                        y3="-2.9203"
                        z3="-0.8928"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.7360"
                        y3="-1.6791"
                        z3="0.0013"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.6762"
                        y3="1.4918"
                        z3="-0.0008"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.8891"
                        y3="3.1445"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.5466"
                        y3="-0.2010"
                        z3="2.1590"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.5458"
                        y3="-0.1969"
                        z3="-2.1572"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.8017"
                        y3="2.3712"
                        z3="0.0012"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.8753"
                        y3="-0.9808"
                        z3="2.1556"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.8744"
                        y3="-0.9766"
                        z3="-2.1561"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.8479"
                        y3="-1.6398"
                        z3="-0.8786"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.8496"
                        y3="-1.6420"
                        z3="0.8725"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C 17 H 19 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H19NO/c1-17(2,3)14-7-4-13(11-19)16(10-14)12-5-8-15(18)9-6-12/h4-11H,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,14,15,10,17,18,8,16,13,11,4,19,9,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s10s11;s9;s13;s13;s1s11;s14;s15;s2s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s12;s14;s15;s16;s17;s18;s2;s2;/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-22426.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=000156236.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000156236</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">16 19 37 38 4 5 6 7 8 10 20 21 22 23 24 25 26 27 28 9 29 11 13 12 30 12 16 31 14 15 17 32 18 33 34 19 35 19 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2318 1.4104 1.0114 1.0114 1.5376 1.5441 1.5441 1.5456 1.3722 1.3724 1.0964 1.0954 1.0965 1.0955 1.0963 1.0965 1.0973 1.0964 1.0965 1.3949 1.0836 1.3949 1.4502 1.3949 1.0845 1.3948 1.4585 1.087 1.3932 1.393 1.3947 1.0873 1.3949 1.0875 1.1006 1.3949 1.087 1.3948 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">19 19 37 4 4 4 5 5 6 3 3 8 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 4 4 9 8 8 11 4 4 12 9 9 12 10 10 11 9 9 14 13 13 17 13 13 18 1 1 11 14 14 19 15 15 19 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">37 38 38 5 6 7 6 7 7 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 29 11 13 13 12 30 30 12 16 16 11 31 31 14 15 15 17 32 32 18 33 33 11 34 34 19 35 35 19 36 36 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">120.0478 120.0272 119.9242 109.654 109.6766 113.8551 109.199 107.1688 107.1623 118.3535 118.305 123.3415 111.0843 112.4493 111.0904 106.834 107.6548 107.4837 112.4458 111.0818 111.0869 106.8428 107.4763 107.6638 110.7092 112.0237 112.0152 106.487 106.4894 108.8159 118.3311 123.7292 117.9398 120.003 118.8018 121.1952 118.3216 122.9463 118.7321 119.9912 121.7891 118.2196 120.0116 118.4552 121.5332 119.8835 119.8765 120.24 119.8784 121.015 119.1066 119.8816 121.0237 119.0947 122.9293 118.7006 118.3701 120.0024 119.3106 120.6871 119.9987 119.3031 120.6983 120.0589 119.9421 119.9989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">37 37 38 38 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 3 3 8 8 4 4 29 29 8 8 13 13 8 8 11 11 4 4 30 30 9 9 16 16 9 9 12 12 9 9 15 15 9 9 14 14 13 13 32 32 13 13 33 33 14 14 35 35 15 15 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">17 18 17 18 8 10 8 10 8 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 29 9 29 12 30 12 30 11 13 11 13 12 16 12 16 14 15 14 15 11 31 11 31 10 31 10 31 1 34 1 34 17 32 17 32 18 33 18 33 19 35 19 35 19 36 19 36 2 18 2 18 2 17 2 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-179.8794 0.1869 -0.1908 179.8755 -120.0102 60.0117 120.0849 -59.8932 0.0334 -179.9447 177.5514 -62.7702 57.7445 -62.2524 57.426 177.9407 53.5084 173.1867 -66.2985 62.7766 -177.5379 -57.7237 -57.4056 62.2799 -177.9059 -173.1706 -53.4851 66.3291 179.9848 -61.3162 61.2883 -58.5804 60.1186 -177.2769 58.5259 177.225 -60.1706 -179.9852 0.0105 -0.0083 179.9874 179.9806 -0.0251 0.0037 179.998 0.0087 179.9348 -179.9873 -0.0612 -0.0047 179.9309 -179.929 0.0067 90.0053 -90.0328 -90.0695 89.8924 0.0006 -179.9877 -179.9939 0.0177 0.0 179.988 -179.938 0.05 -179.9698 0.0865 -0.0331 -179.9767 179.9614 -0.0025 -0.0004 -179.9642 -179.9644 0.0116 -0.0026 179.9734 0.0107 -179.984 179.9752 -0.0194 -0.0047 179.9851 -179.9811 0.0087 -179.9516 -0.018 0.043 179.9766 179.9487 0.015 -0.041 -179.9747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10350 LenP2D= 33464.</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= 228 RedAO= T EigKep= 4.46D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 6 out of a maximum of 208</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="108">0.00230 0.00230 0.00261 0.00268 0.01314 0.01383 0.01492 0.01527 0.01554 0.01891 0.01898 0.01939 0.01974 0.02119 0.02155 0.02157 0.02157 0.02158 0.02160 0.02162 0.02169 0.02170 0.02208 0.02295 0.02322 0.02415 0.04911 0.05267 0.05347 0.05371 0.05461 0.05519 0.05526 0.05577 0.06375 0.07256 0.13112 0.15196 0.15368 0.15509 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16211 0.16551 0.21810 0.22000 0.22172 0.22377 0.22955 0.23657 0.24188 0.24684 0.24980 0.24992 0.25000 0.26633 0.27962 0.28162 0.29198 0.32588 0.33633 0.33814 0.34016 0.34072 0.34079 0.34081 0.34085 0.34192 0.34227 0.34617 0.35005 0.35113 0.35146 0.35158 0.35163 0.35389 0.36119 0.36471 0.38081 0.42052 0.42179 0.42763 0.42967 0.44057 0.44894 0.45741 0.45753 0.45925 0.46490 0.46654 0.46730 0.47864 0.49780 0.52166 0.89304</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.72913587D-06.</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">0.00252286 0.00000284 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000249 0.00000159 0.00000159</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">2.38968 2.63738 1.91903 1.91903 2.92057 2.94732 2.94731 2.92855 2.67822 2.69681 2.09025 2.08683 2.08870 2.08683 2.09025 2.08870 2.08843 2.08898 2.08897 2.67983 2.06695 2.69827 2.84128 2.64746 2.07153 2.68926 2.80570 2.07103 2.68259 2.68261 2.66106 2.07182 2.66105 2.07182 2.10639 2.69400 2.07315 2.69399 2.07315 2.11023 2.11022 2.06255 1.90542 1.90548 1.96424 1.90766 1.89020 1.89019 2.13979 2.09102 2.05237 1.92099 1.95128 1.93476 1.88287 1.88947 1.88246 1.95130 1.92099 1.93476 1.88285 1.88246 1.88946 1.91131 1.95034 1.95034 1.87870 1.87872 1.89167 2.13862 2.09426 2.05030 2.07129 2.07595 2.13594 2.11174 2.09157 2.07988 2.08274 2.11741 2.08304 2.10961 2.12052 2.05305 2.11361 2.11368 2.05524 2.11985 2.08143 2.08189 2.11986 2.08141 2.08191 2.16396 2.10438 2.01484 2.10383 2.09101 2.08835 2.10382 2.09101 2.08835 2.10971 2.10972 2.06376 3.13141 -0.01089 0.01079 -3.13151 -2.09948 1.04211 2.09919 -1.04240 -0.00016 3.14143 -3.12912 -1.03688 1.06421 -1.04597 1.04628 -3.13583 1.00986 3.10210 -1.08000 1.03692 3.12916 -1.06418 -1.04620 1.04604 3.13589 -3.10203 -1.00979 1.08006 3.14152 -1.06165 1.06150 -1.03359 1.04642 -3.11361 1.03338 3.11339 -1.04665 3.14155 -0.00015 -0.00004 3.14145 -3.14154 0.00002 0.00005 -3.14157 -0.00006 3.14149 -3.14155 0.00001 0.00014 -3.14124 -3.14141 0.00040 1.54760 -1.55427 -1.59403 1.58728 0.00003 3.14149 -3.14153 -0.00007 -0.00013 3.14159 3.14126 -0.00021 -3.14012 -0.00086 0.00168 3.14094 -3.10588 0.03821 -0.00272 3.14138 3.10579 -0.03813 0.00263 -3.14129 0.00129 -3.13818 3.14038 0.00091 -0.00111 3.13834 -3.14037 -0.00092 3.14122 0.00031 -0.00250 3.13978 -3.14130 -0.00040 0.00243 -3.13985</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">-0.00001 0.00018 0.00000 0.00000 -0.00011 -0.00010 -0.00010 0.00022 -0.00009 -0.00032 0.00001 0.00016 0.00007 0.00016 0.00001 0.00007 0.00004 0.00007 0.00007 0.00044 -0.00007 0.00000 0.00010 0.00045 -0.00004 0.00000 0.00003 0.00002 0.00007 0.00007 0.00018 0.00001 0.00018 0.00001 0.00011 -0.00005 0.00002 -0.00005 0.00002 -0.00006 -0.00006 0.00012 -0.00008 -0.00008 0.00010 0.00002 0.00001 0.00002 0.00007 -0.00037 0.00029 -0.00004 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00005 0.00007 0.00007 -0.00002 -0.00002 -0.00006 -0.00018 0.00018 -0.00001 -0.00002 0.00007 -0.00005 -0.00011 0.00007 0.00004 0.00006 0.00004 -0.00010 -0.00005 -0.00011 0.00015 -0.00002 -0.00001 0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00005 -0.00002 -0.00006 -0.00001 0.00008 -0.00006 -0.00001 0.00008 -0.00007 -0.00007 0.00014 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00004 0.00000 0.00000 0.00009 0.00007 0.00008 -0.00005 -0.00006 -0.00005 0.00000 -0.00002 0.00000 -0.00007 -0.00008 -0.00008 0.00006 0.00004 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00004 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 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 -0.00009 0.00009 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 -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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">0.00005 0.00031 -0.00003 -0.00003 0.00071 -0.00044 -0.00044 0.00014 0.00024 -0.00073 0.00025 0.00039 0.00020 0.00039 0.00025 0.00020 0.00023 0.00021 0.00021 0.00049 0.00001 0.00033 0.00075 0.00109 -0.00004 -0.00036 0.00088 0.00006 0.00015 0.00015 0.00034 0.00011 0.00034 0.00010 0.00035 0.00004 0.00007 0.00005 0.00007 -0.00052 -0.00050 0.00106 -0.00077 -0.00077 0.00003 0.00035 0.00060 0.00059 -0.00013 -0.00038 0.00051 0.00009 -0.00005 0.00024 -0.00020 -0.00005 -0.00004 -0.00004 0.00008 0.00024 -0.00020 -0.00004 -0.00005 -0.00039 0.00021 0.00021 0.00012 0.00012 -0.00027 -0.00036 0.00048 -0.00011 -0.00009 0.00077 -0.00068 -0.00013 0.00059 -0.00047 0.00028 0.00015 -0.00044 -0.00022 -0.00077 0.00099 0.00000 -0.00003 0.00008 0.00001 0.00017 -0.00017 0.00000 0.00018 -0.00018 -0.00035 0.00078 -0.00046 -0.00023 -0.00027 0.00051 -0.00023 -0.00027 0.00050 -0.00019 -0.00019 0.00038 0.00133 0.00157 -0.00156 -0.00132 -0.00011 -0.00013 0.00038 0.00036 0.00014 0.00012 0.00174 0.00152 0.00160 0.00056 0.00033 0.00041 0.00180 0.00158 0.00166 -0.00154 -0.00177 -0.00163 -0.00035 -0.00058 -0.00044 -0.00160 -0.00183 -0.00169 0.00000 0.00003 -0.00002 -0.00054 -0.00051 -0.00057 0.00054 0.00057 0.00051 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00005 -0.00007 -0.00005 -0.00008 0.00135 -0.00029 0.00135 -0.00029 -0.00002 0.00002 -0.00002 0.00002 0.00005 0.00001 0.00007 0.00003 -0.00120 0.00114 -0.00123 0.00112 -0.00155 -0.00184 0.00003 -0.00026 0.00156 0.00183 -0.00002 0.00025 -0.00020 -0.00006 0.00009 0.00024 0.00017 0.00003 -0.00010 -0.00024 0.00058 0.00035 0.00044 0.00020 -0.00056 -0.00033 -0.00042 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="198">-0.00021 0.00031 -0.00001 0.00000 -0.00066 0.00009 0.00010 0.00041 -0.00049 -0.00023 -0.00021 0.00000 -0.00003 0.00001 -0.00021 -0.00003 -0.00014 -0.00003 -0.00004 0.00038 -0.00023 -0.00028 -0.00051 0.00005 -0.00015 0.00020 -0.00056 -0.00006 -0.00008 -0.00008 0.00011 -0.00012 0.00011 -0.00012 -0.00008 -0.00025 -0.00006 -0.00025 -0.00006 0.00003 0.00003 -0.00011 -0.00008 -0.00012 0.00069 -0.00035 -0.00009 -0.00008 -0.00009 -0.00075 0.00084 -0.00014 0.00016 0.00008 -0.00005 -0.00003 -0.00002 0.00013 -0.00014 0.00008 -0.00003 -0.00002 -0.00003 0.00003 0.00025 0.00026 -0.00033 -0.00035 0.00010 -0.00056 0.00061 -0.00004 0.00012 -0.00036 0.00025 -0.00048 0.00012 0.00037 0.00006 0.00007 -0.00014 0.00002 -0.00028 0.00026 -0.00011 -0.00007 0.00018 -0.00014 0.00018 -0.00005 -0.00014 0.00018 -0.00005 0.00022 -0.00064 0.00042 -0.00006 0.00007 -0.00001 -0.00006 0.00006 0.00000 -0.00010 -0.00011 0.00021 -0.00142 -0.00160 0.00158 0.00139 -0.00007 0.00001 0.00047 0.00054 0.00020 0.00028 0.00070 0.00064 0.00078 0.00030 0.00025 0.00038 -0.00004 -0.00010 0.00004 -0.00072 -0.00076 -0.00083 -0.00034 -0.00039 -0.00046 0.00001 -0.00003 -0.00011 0.00019 -0.00005 0.00044 0.00046 0.00022 0.00072 -0.00005 -0.00029 0.00021 0.00005 0.00002 -0.00003 -0.00005 -0.00003 -0.00004 0.00004 0.00004 -0.00001 -0.00005 0.00001 -0.00003 0.00005 0.00009 0.00009 0.00013 -0.00124 -0.00121 -0.00128 -0.00125 -0.00001 -0.00004 -0.00001 -0.00003 -0.00004 -0.00001 -0.00008 -0.00006 0.00001 0.00018 0.00006 0.00022 0.00024 0.00037 0.00022 0.00034 -0.00027 -0.00033 -0.00024 -0.00030 0.00005 -0.00003 -0.00008 -0.00015 0.00001 0.00008 0.00007 0.00014 -0.00046 -0.00028 -0.00038 -0.00021 0.00043 0.00025 0.00036 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">-0.00016 0.00063 -0.00004 -0.00003 0.00005 -0.00034 -0.00035 0.00055 -0.00025 -0.00096 0.00004 0.00039 0.00017 0.00040 0.00004 0.00017 0.00009 0.00018 0.00018 0.00086 -0.00022 0.00005 0.00024 0.00114 -0.00019 -0.00016 0.00031 0.00000 0.00007 0.00007 0.00045 -0.00002 0.00045 -0.00002 0.00027 -0.00021 0.00001 -0.00020 0.00001 -0.00049 -0.00048 0.00096 -0.00086 -0.00088 0.00073 0.00000 0.00050 0.00051 -0.00022 -0.00113 0.00135 -0.00006 0.00011 0.00032 -0.00025 -0.00009 -0.00006 0.00009 -0.00006 0.00032 -0.00023 -0.00007 -0.00008 -0.00036 0.00046 0.00047 -0.00021 -0.00023 -0.00018 -0.00093 0.00108 -0.00016 0.00003 0.00040 -0.00043 -0.00061 0.00071 -0.00010 0.00035 0.00022 -0.00057 -0.00020 -0.00106 0.00125 -0.00010 -0.00010 0.00026 -0.00013 0.00035 -0.00022 -0.00013 0.00036 -0.00023 -0.00012 0.00015 -0.00003 -0.00029 -0.00020 0.00050 -0.00030 -0.00021 0.00050 -0.00029 -0.00030 0.00059 -0.00010 -0.00004 0.00002 0.00007 -0.00018 -0.00012 0.00085 0.00091 0.00034 0.00040 0.00244 0.00216 0.00237 0.00086 0.00058 0.00079 0.00176 0.00148 0.00170 -0.00226 -0.00254 -0.00246 -0.00070 -0.00097 -0.00090 -0.00159 -0.00187 -0.00179 0.00019 -0.00002 0.00042 -0.00008 -0.00029 0.00015 0.00049 0.00028 0.00072 0.00004 0.00005 -0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00002 0.00004 0.00006 0.00011 -0.00150 0.00007 -0.00154 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00119 0.00132 -0.00117 0.00134 -0.00130 -0.00147 0.00025 0.00008 0.00129 0.00150 -0.00026 -0.00005 -0.00016 -0.00008 0.00001 0.00008 0.00018 0.00011 -0.00002 -0.00010 0.00012 0.00007 0.00005 0.00000 -0.00014 -0.00008 -0.00007 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">2.38951 2.63801 1.91899 1.91899 2.92062 2.94697 2.94696 2.92910 2.67797 2.69585 2.09029 2.08722 2.08887 2.08723 2.09029 2.08887 2.08852 2.08915 2.08915 2.68070 2.06673 2.69832 2.84152 2.64860 2.07134 2.68910 2.80601 2.07104 2.68267 2.68268 2.66151 2.07180 2.66150 2.07180 2.10666 2.69379 2.07316 2.69379 2.07316 2.10974 2.10975 2.06351 1.90456 1.90459 1.96497 1.90767 1.89070 1.89070 2.13957 2.08989 2.05372 1.92093 1.95139 1.93509 1.88262 1.88938 1.88240 1.95139 1.92093 1.93509 1.88262 1.88240 1.88938 1.91095 1.95081 1.95081 1.87849 1.87849 1.89150 2.13769 2.09534 2.05015 2.07132 2.07635 2.13551 2.11113 2.09228 2.07978 2.08309 2.11763 2.08247 2.10941 2.11947 2.05430 2.11351 2.11358 2.05549 2.11972 2.08179 2.08167 2.11973 2.08177 2.08168 2.16384 2.10454 2.01481 2.10354 2.09080 2.08884 2.10353 2.09080 2.08885 2.10942 2.10941 2.06435 3.13132 -0.01092 0.01080 -3.13144 -2.09966 1.04199 2.10004 -1.04149 0.00018 -3.14135 -3.12668 -1.03472 1.06658 -1.04511 1.04685 -3.13503 1.01162 3.10358 -1.07830 1.03466 3.12662 -1.06664 -1.04689 1.04507 3.13499 -3.10362 -1.01166 1.07826 -3.14147 -1.06167 1.06192 -1.03366 1.04613 -3.11346 1.03387 3.11367 -1.04593 -3.14159 -0.00010 -0.00006 3.14143 -3.14157 0.00000 0.00008 -3.14154 -0.00006 3.14146 -3.14155 -0.00003 0.00014 -3.14122 -3.14137 0.00045 1.54771 -1.55577 -1.59396 1.58574 0.00000 3.14148 -3.14156 -0.00008 -0.00012 3.14158 3.14125 -0.00023 -3.14132 0.00045 0.00051 -3.14091 -3.10719 0.03675 -0.00247 3.14146 3.10708 -0.03663 0.00237 -3.14135 0.00113 -3.13826 3.14039 0.00099 -0.00093 3.13845 -3.14040 -0.00102 3.14134 0.00038 -0.00245 3.13978 -3.14144 -0.00048 0.00236 -3.13986</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">0.000450 0.000084 0.009844 0.002523</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">-3.042074e-06</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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">16 19 37 38 4 5 6 7 8 10 20 21 22 23 24 25 26 27 28 9 29 11 13 12 30 12 16 31 14 15 17 32 18 33 34 19 35 19 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2646 1.3956 1.0155 1.0155 1.5455 1.5597 1.5597 1.5497 1.4173 1.4271 1.1061 1.1043 1.1053 1.1043 1.1061 1.1053 1.1052 1.1054 1.1054 1.4181 1.0938 1.4279 1.5035 1.401 1.0962 1.4231 1.4847 1.0959 1.4196 1.4196 1.4082 1.0964 1.4082 1.0964 1.1147 1.4256 1.0971 1.4256 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">19 19 37 4 4 4 5 5 6 3 3 8 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 4 4 9 8 8 11 4 4 12 9 9 12 10 10 11 9 9 14 13 13 17 13 13 18 1 1 11 14 14 19 15 15 19 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">37 38 38 5 6 7 6 7 7 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 29 11 13 13 12 30 30 12 16 16 11 31 31 14 15 15 17 32 32 18 33 33 11 34 34 19 35 35 19 36 36 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">120.9072 120.9069 118.1754 109.1724 109.1757 112.5428 109.3011 108.3002 108.2999 122.6011 119.8067 117.5922 110.0646 111.8002 110.8537 107.8804 108.2585 107.8571 111.8014 110.0646 110.8538 107.8795 107.8571 108.258 109.5098 111.7465 111.7463 107.6418 107.6426 108.3848 122.5339 119.9923 117.4738 118.6763 118.9433 122.3804 120.9937 119.838 119.1683 119.3321 121.3186 119.3493 120.8718 121.4971 117.6312 121.1012 121.105 117.7564 121.4587 119.2574 119.2837 121.4593 119.2561 119.2845 123.9857 120.5722 115.4419 120.5407 119.8058 119.6534 120.5402 119.8061 119.6536 120.8776 120.8778 118.2446</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">37 37 38 38 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 3 3 8 8 4 4 29 29 8 8 13 13 8 8 11 11 4 4 30 30 9 9 16 16 9 9 12 12 9 9 15 15 9 9 14 14 13 13 32 32 13 13 33 33 14 14 35 35 15 15 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">19 19 19 19 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">17 18 17 18 8 10 8 10 8 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 29 9 29 12 30 12 30 11 13 11 13 12 16 12 16 14 15 14 15 11 31 11 31 10 31 10 31 1 34 1 34 17 32 17 32 18 33 18 33 19 35 19 35 19 36 19 36 2 18 2 18 2 17 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">179.4167 -0.6237 0.6181 -179.4223 -120.2915 59.7086 120.275 -59.725 -0.0092 -180.0091 -179.2854 -59.4086 60.9745 -59.9295 59.9473 -179.6697 57.8607 177.7375 -61.8794 59.4111 179.2875 -60.973 -59.9428 59.9336 179.6732 -177.7332 -57.8568 61.8827 -180.0041 -60.8283 60.8192 -59.2202 59.9556 -178.3969 59.2081 178.384 -59.9685 -180.0022 -0.0084 -0.0022 179.9915 -179.997 0.0014 0.0031 -179.9985 -0.0034 179.9942 -179.9973 0.0003 0.0082 -179.9798 -179.9894 0.0227 88.6712 -89.0532 -91.3313 90.9443 0.0018 179.9944 -179.9966 -0.004 -0.0075 179.9996 179.9807 -0.0122 -179.9159 -0.0495 0.0962 -180.0375 -177.954 2.1895 -0.1557 179.9878 177.9487 -2.1846 0.1506 -179.9827 0.0738 -179.8043 179.9303 0.0522 -0.0635 179.8137 -179.9302 -0.053 179.9785 0.0179 -0.1433 179.8961 -179.9835 -0.0229 0.1391</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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</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="-0.5043"
                                 y3="3.9034"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.3693"
                                 y3="-1.4783"
                                 z3="-0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.4399"
                                 y3="-1.2256"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.3087"
                                 y3="-0.1841"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.3154"
                                 y3="-1.0425"
                                 z3="1.2580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.3152"
                                 y3="-1.0414"
                                 z3="-1.2592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.9423"
                                 y3="-2.6889"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0113"
                                 y3="-0.6311"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0145"
                                 y3="0.3141"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.6484"
                                 y3="1.1456"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2911"
                                 y3="1.6751"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.6225"
                                 y3="2.0907"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.3894"
                                 y3="-0.1470"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0478"
                                 y3="-0.3685"
                                 z3="1.2087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.0473"
                                 y3="-0.3661"
                                 z3="-1.2072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.7502"
                                 y3="2.6964"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.3704"
                                 y3="-0.8112"
                                 z3="1.2080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.3700"
                                 y3="-0.8089"
                                 z3="-1.2079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.0315"
                                 y3="-1.0316"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.1049"
                                 y3="-1.8020"
                                 z3="1.3032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.8122"
                                 y3="-0.0666"
                                 z3="1.2836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.7160"
                                 y3="-1.1311"
                                 z3="2.1719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.8123"
                                 y3="-0.0655"
                                 z3="-1.2838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.1043"
                                 y3="-1.8011"
                                 z3="-1.3054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.7155"
                                 y3="-1.1286"
                                 z3="-2.1730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.7891"
                                 y3="-3.3867"
                                 z3="-0.0022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.3483"
                                 y3="-2.9216"
                                 z3="0.8904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.3474"
                                 y3="-2.9203"
                                 z3="-0.8928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.7360"
                                 y3="-1.6791"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.6762"
                                 y3="1.4918"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.8891"
                                 y3="3.1445"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.5466"
                                 y3="-0.2010"
                                 z3="2.1590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.5458"
                                 y3="-0.1969"
                                 z3="-2.1572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.8017"
                                 y3="2.3712"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.8753"
                                 y3="-0.9808"
                                 z3="2.1556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.8744"
                                 y3="-0.9766"
                                 z3="-2.1561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.8479"
                                 y3="-1.6398"
                                 z3="-0.8786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.8496"
                                 y3="-1.6420"
                                 z3="0.8725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-17(2,3)14-7-4-13(11-19)16(10-14)12-5-8-15(18)9-6-12/h4-11H,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,14,15,10,17,18,8,16,13,11,4,19,9,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s10s11;s9;s13;s13;s1s11;s14;s15;s2s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s12;s14;s15;s16;s17;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.254717 0.000000 6.470190 8.812824 0.000000 4.961918 7.786311 1.537640 0.000000 7.019705 9.776090 1.544053 2.519029 0.000000 7.018686 9.775478 1.544070 2.519394 2.517200 0.000000 7.438916 8.399300 1.545592 2.583694 2.486337 2.486247 0.000000 4.781081 6.436600 2.500306 1.372245 3.558950 3.559840 2.821933 0.000000 3.622566 5.646822 3.782005 2.376018 4.708178 4.708853 4.214343 1.394872 0.000000 4.188673 8.436135 2.499812 1.372406 3.024853 3.024280 3.845747 2.415939 2.789701 0.000000 2.366006 6.479512 4.281239 2.743599 5.015988 5.016085 5.106208 2.416039 1.394888 2.416037 0.000000 2.794488 7.850034 3.781638 2.376044 4.318647 4.318191 4.958473 2.789581 2.415798 1.394878 1.394758 0.000000 4.145979 4.196662 4.948284 3.698286 5.909883 5.910204 5.022438 2.449023 1.450160 4.239652 2.478735 3.752179 0.000000 4.700495 3.705507 5.684354 4.524746 6.398986 6.857922 5.634665 3.299295 2.461167 5.080180 3.332424 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5982447 0.2182435 0.1762138</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </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>
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                           </atom>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.000325">
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.455964"
                                 y3="-0.095585"
                                 z3="-0.000316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.143271"
                                 y3="-0.352955"
                                 z3="1.214814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.145712"
                                 y3="-0.345259"
                                 z3="-1.215679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.725079"
                                 y3="2.818984"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.465801"
                                 y3="-0.836473"
                                 z3="1.222892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.468219"
                                 y3="-0.828824"
                                 z3="-1.224181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.154228"
                                 y3="-1.083672"
                                 z3="-0.000753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.227092"
                                 y3="-1.807057"
                                 z3="1.28044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.844385"
                                 y3="-0.061851"
                                 z3="1.309153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.80208"
                                 y3="-1.213559"
                                 z3="2.190568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.844302"
                                 y3="-0.062488"
                                 z3="-1.309887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.226897"
                                 y3="-1.807697"
                                 z3="-1.280472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.801806"
                                 y3="-1.214506"
                                 z3="-2.190668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.838345"
                                 y3="-3.431747"
                                 z3="0.00034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.37642"
                                 y3="-2.939136"
                                 z3="0.896975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.376126"
                                 y3="-2.939469"
                                 z3="-0.896016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.725249"
                                 y3="-1.640216"
                                 z3="-0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.749513"
                                 y3="1.487128"
                                 z3="-0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.925166"
                                 y3="3.208012"
                                 z3="-0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.633737"
                                 y3="-0.168928"
                                 z3="2.167973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.63804"
                                 y3="-0.155266"
                                 z3="-2.168661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.777809"
                                 y3="2.452631"
                                 z3="-0.000416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.972391"
                                 y3="-1.023008"
                                 z3="2.177942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.976666"
                                 y3="-1.009451"
                                 z3="-2.179378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.95873"
                                 y3="-1.731208"
                                 z3="-0.872251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.956973"
                                 y3="-1.736732"
                                 z3="0.870253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-17(2,3)14-7-4-13(11-19)16(10-14)12-5-8-15(18)9-6-12/h4-11H,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,14,15,10,17,18,8,16,13,11,4,19,9,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s10s11;s9;s13;s13;s1s11;s14;s15;s2s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s12;s14;s15;s16;s17;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 7.516683 0.000000 6.661698 8.989775 0.000000 5.149685 7.961894 1.545501 0.000000 7.191772 9.959125 1.559654 2.530678 0.000000 7.191648 9.958731 1.559651 2.530727 2.544225 0.000000 7.617973 8.531741 1.549721 2.574225 2.520323 2.520315 0.000000 4.876365 6.551350 2.599511 1.417253 3.651001 3.650927 2.912906 0.000000 3.708438 5.772138 3.913260 2.486240 4.830745 4.830738 4.327930 1.418106 0.000000 4.295686 8.610308 2.572512 1.427088 3.085454 3.085666 3.904300 2.432853 2.841745 0.000000 2.429506 6.670931 4.411333 2.866062 5.130260 5.130417 5.222837 2.448083 1.427861 2.456412 0.000000 2.895458 8.055950 3.868992 2.461377 4.388951 4.389166 5.034110 2.805490 2.460653 1.400974 1.423096 0.000000 4.268392 4.269133 5.113244 3.841767 6.071997 6.071861 5.163819 2.517018 1.503541 4.344565 2.568825 3.858523 0.000000 4.870629 3.738454 5.864689 4.688879 6.583290 7.037093 5.782018 3.390000 2.545749 5.220590 3.465344 4.730575 1.419567 0.000000 4.864034 3.738445 5.868427 4.691181 7.040458 6.586470 5.787672 3.393022 2.545804 5.220694 3.462546 4.728564 1.419576 2.430507 0.000000 1.264562 6.455228 5.895427 4.350447 6.559683 6.560024 6.673632 3.822024 2.539106 3.803702 1.484713 2.510133 3.004814 3.680737 3.675448 0.000000 5.865428 2.454047 7.105549 6.007198 7.869842 8.255635 6.834390 4.649611 3.844827 6.598531 4.750465 6.077042 2.466698 1.408170 2.816124 4.729585 0.000000 5.859982 2.454046 7.108613 6.008981 8.258607 7.872350 6.839143 4.651801 3.844864 6.598609 4.748436 6.075483 2.466708 2.816138 1.408165 4.725500 2.447086 0.000000 6.322727 1.395644 7.676706 6.594093 8.648751 8.648412 7.327990 5.191257 4.376552 7.215325 5.300994 6.673778 2.873489 2.460792 2.460779 5.195169 1.425603 1.425599 0.000000 8.280637 10.771233 2.199939 3.497125 1.106112 2.781893 2.738995 4.570753 5.833916 4.106739 6.203256 5.450232 7.016603 7.512721 7.919957 7.646417 8.747099 9.101566 9.495994 0.000000 6.855433 10.500069 2.220642 2.792121 1.104303 2.807662 3.502106 4.082553 5.064997 2.796081 5.052787 4.061645 6.435079 6.994352 7.437510 6.405589 8.346656 8.723841 9.150682 1.786906 0.000000 7.134307 9.528979 2.209419 2.790986 1.105293 3.516891 2.784130 3.601827 4.690949 3.417394 5.078849 4.526239 5.804900 6.086043 6.908885 6.446271 7.341709 8.041503 8.253580 1.791992 1.785980 0.000000 6.855373 10.499750 2.220654 2.792220 2.807642 1.104302 3.502106 4.082543 5.065058 2.796383 5.053025 4.061952 6.435016 7.435365 6.996366 6.406023 8.721917 8.348210 9.150420 3.146401 2.619039 3.829409 0.000000 8.280540 10.770831 2.199938 3.497162 2.781927 1.106114 2.738954 4.570678 5.833899 4.106921 6.203391 5.450423 7.016464 7.915940 7.516535 7.646715 9.097973 8.750223 9.495652 2.560912 3.146498 3.798845 1.786896 0.000000 7.134039 9.528262 2.209417 2.791035 3.516891 1.105292 2.784149 3.601678 4.690905 3.417677 5.079079 4.526546 5.804633 6.905325 6.089266 6.446821 8.038247 7.344120 8.252958 3.798835 3.829403 4.381236 1.785979 1.791987 0.000000 8.643801 9.488990 2.183334 3.521816 2.738632 2.738521 1.105150 4.010813 5.427931 4.737195 6.274708 5.968911 6.257770 6.836200 6.842080 7.739282 7.847333 7.852422 8.330347 2.491364 3.752507 3.117495 3.752406 2.491204 3.117372 0.000000 7.609831 8.011557 2.212025 2.859130 2.778876 3.504876 1.105438 2.864573 4.193791 4.215468 5.210218 5.200656 4.855727 5.216987 5.625050 6.601478 6.217633 6.566012 6.848213 3.091114 3.813071 2.585248 4.385862 3.761204 3.813085 1.784333 0.000000 7.609593 8.011006 2.212021 2.859055 3.504884 2.778970 1.105438 2.864322 4.193594 4.215494 5.210165 5.200664 4.855396 5.618772 5.222943 6.601545 6.560524 6.222449 6.847700 3.761293 4.385858 3.813018 3.813162 3.091216 2.585379 1.784342 1.792991 0.000000 5.824001 6.190598 2.819113 2.180545 3.930315 3.930051 2.509393 1.093784 2.153734 3.432792 3.426880 3.899079 2.672747 3.370704 3.375913 4.689128 4.439234 4.443166 4.911114 4.683417 4.601396 3.801088 4.601214 4.683166 3.800617 3.591789 2.284389 2.283853 0.000000 4.946039 9.706180 2.768365 2.189740 2.931359 2.931668 4.282423 3.432488 3.937864 1.096206 3.442564 2.159023 5.440770 6.291847 6.291935 4.668599 7.678288 7.678355 8.311325 3.830825 2.304947 3.477992 2.305397 3.831102 3.478393 4.919678 4.720416 4.720512 4.350454 0.000000 2.546895 8.796476 4.755214 3.462905 5.105504 5.105814 6.029169 3.901116 3.439606 2.183613 2.161700 1.095944 4.727135 5.541593 5.538488 2.678646 6.849575 6.847076 7.441612 6.139545 4.574779 5.279503 4.575199 6.139830 5.279962 6.909896 6.228662 6.228735 4.994509 2.507924 0.000000 4.890821 4.618017 5.699050 4.565429 6.166771 7.004321 5.709151 3.446607 2.752347 5.027599 3.498587 4.590540 2.176801 1.096359 3.426706 3.801664 2.166854 3.912479 3.448623 7.109301 6.535679 5.535329 7.353355 7.851475 7.045290 6.729659 5.036949 5.756990 3.525673 6.035178 5.363868 0.000000 4.879138 4.618021 5.705844 4.569592 7.010079 6.172999 5.719283 3.451851 2.752407 5.027759 3.493639 4.586830 2.176794 3.426696 1.096359 3.792557 3.912466 2.166859 3.448618 7.858419 7.357020 7.051083 6.539638 7.116655 5.542057 6.740229 5.767490 5.048261 3.534480 6.035306 5.358145 4.336658 0.000000 2.067712 5.451795 6.476066 4.948152 7.225900 7.225951 7.037916 4.125012 2.714152 4.659811 2.206522 3.482855 2.568460 3.079230 3.072524 1.114654 3.894099 3.888834 4.260610 8.297841 7.203543 7.026842 7.203672 8.297882 7.026890 8.134315 6.865426 6.865276 4.797572 5.611014 3.779236 3.405178 3.394399 0.000000 6.542263 2.695737 7.806659 6.766163 8.421759 9.055743 7.488682 5.458041 4.717803 7.353646 5.559667 6.841376 3.455043 2.173077 3.913152 5.481662 1.097063 3.444755 2.187111 9.276353 8.911461 7.776815 9.530037 9.859172 8.919616 8.458816 6.754244 7.309289 5.214687 8.406745 7.578100 2.489749 5.009504 4.652042 0.000000 6.533601 2.695741 7.811595 6.768964 9.060375 8.426082 7.496366 5.461343 4.717853 7.353766 5.556591 6.838918 3.455054 3.913166 2.173076 5.475414 3.444756 1.097063 2.187109 9.864872 9.533034 8.924516 8.914159 9.281746 7.781182 8.467177 7.317741 6.762393 5.220614 8.406847 7.574091 5.009517 2.489763 4.644228 4.357343 0.000000 8.021672 1.015505 9.530035 8.522100 10.599181 10.387535 9.043316 7.118972 6.353837 9.173464 7.236198 8.616336 4.869336 4.562144 4.071597 6.989740 3.377110 2.672228 2.105954 11.391333 11.146864 10.243156 10.939911 11.193336 9.862721 9.981780 8.606043 8.422012 6.741245 10.264889 9.344087 5.512645 4.778351 5.978688 3.708203 2.481550 0.000000 8.024537 1.015505 9.528376 8.521184 10.386392 10.597266 9.040713 7.117931 6.353813 9.173415 7.237152 8.617121 4.869326 4.071595 4.562129 6.991731 2.672219 3.377106 2.105951 11.191806 10.939250 9.861848 11.145566 11.389013 10.240885 9.978882 8.419734 8.602722 6.739366 10.264844 9.345402 4.778332 5.512641 5.981157 2.481536 3.708207 1.742514 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5645584 0.2087917 0.1674555</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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10263 LenP2D= 33047.</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= 228 RedAO= T EigKep= 5.03D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38.</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">-787.728428077531</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-787.866426604526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137998526995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.016408432391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149981827865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.065974313870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.950434118521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-787.744720050051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.678745736181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.088189820805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343469770754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.108760079044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020570258239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110498457224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001738378180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110774310993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275853769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110779776335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005465343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110781877504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002101169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110848924978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067047474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110849527495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000602517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110849379041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000148454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110849580811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110849583178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110849583650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110849583710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110849583724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.110849583721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-788.110849584</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.852903785043e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.535004500691e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.610805023780e+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=346956821.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177770 IEndB=      177770 NGot=  2818572288 MDV=  2477619848</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2477619848 LenY=  2477567423</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.67088792e-01 -1.94102836e+00 -5.31052033e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008911396 0.049710313 -0.000081044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011513493 0.003616548 0.000261477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008277457 -0.008442365 0.000017877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042304967 -0.052694768 -0.000067187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001598198 0.002009315 0.003511142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001549243 0.002156986 -0.003476970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001270995 0.000288238 -0.000025996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023632473 0.003576909 0.000068611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002786708 -0.006325416 -0.000036653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003961493 0.035401054 0.000033108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002431601 0.009656204 -0.000083019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022845148 0.007755759 0.000005445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000387287 0.002285086 0.000171669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007847059 -0.003275166 0.009591834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007989747 -0.003307560 -0.009852482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014753176 -0.022196069 0.000161116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004446426 0.000980690 0.017148837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004792648 0.001133239 -0.017138683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037674528 -0.012423051 -0.000224355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004030533 -0.005081393 -0.001102724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001798684 0.006474236 -0.000342810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003648967 -0.000632048 0.004949929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001783721 0.006397068 0.000349156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004078031 -0.005118062 0.001089016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003656097 -0.000639108 -0.004970950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006017896 -0.000943515 -0.000003646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004513721 -0.000767961 0.004462834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004499686 -0.000761809 -0.004433098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001627371 -0.004852238 -0.000006690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007049972 -0.001174897 -0.000012793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005331477 0.006939636 0.000000814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004312850 0.001749308 0.003622098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004287140 0.001752681 -0.003528694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007502983 -0.008404481 -0.000023519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004443259 -0.001394005 0.004914939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004450747 -0.001390740 -0.004909450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003376112 -0.001021349 -0.001556246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003415046 -0.001037268 0.001517109</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052694768</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011126442</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">-788.130737255710</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130835166866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097911156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130835068424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130835389488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130988355275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152965787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130988360240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130988703406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130989014128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130989064832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130989066732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130989067044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130989067062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130989067061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-788.130989067</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.839791887967e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.479076751295e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583616738734e+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=346956821.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177770 IEndB=      177770 NGot=  2818572288 MDV=  2477619848</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2477619848 LenY=  2477567423</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=  26106 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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.746781 -14.011169 -9.968187 -9.953968 -9.925809 -9.924374 -9.921882 -9.912358 -9.908237 -9.906888 -9.906828 -9.905421 -9.905377 -9.904611 -9.901945 -9.901929 -9.886972 -9.886963 -9.886346 -0.934872 -0.843389 -0.793047 -0.765288 -0.743346 -0.697132 -0.679140 -0.674724 -0.650037 -0.619867 -0.618827 -0.585950 -0.562955 -0.557759 -0.529355 -0.514609 -0.492070 -0.475951 -0.475381 -0.450634 -0.428623 -0.418813 -0.404741 -0.395005 -0.391778 -0.389184 -0.382516 -0.379102 -0.372798 -0.354341 -0.353747 -0.346601 -0.342567 -0.340532 -0.336808 -0.330733 -0.322083 -0.309840 -0.304821 -0.301299 -0.289626 -0.289458 -0.278913 -0.269815 -0.229320 -0.225049 -0.221248 -0.192715 -0.172822 -0.091137 -0.043110 -0.033412 -0.019523 0.000290 0.054001 0.071501 0.092570 0.098015 0.100404 0.101471 0.103537 0.112206 0.118424 0.118835 0.127132 0.134612 0.143023 0.152133 0.152844 0.154280 0.157535 0.158677 0.163995 0.169318 0.172529 0.173362 0.179242 0.198318 0.206929 0.211790 0.214875 0.217990 0.230996 0.233695 0.237185 0.249460 0.260834 0.261898 0.275729 0.277448 0.278170 0.288752 0.293287 0.296338 0.296630 0.301928 0.310316 0.310962 0.317463 0.335792 0.336005 0.344787 0.351628 0.355212 0.365881 0.367178 0.383285 0.383733 0.388237 0.391894 0.397698 0.406506 0.406894 0.411645 0.416021 0.419608 0.432509 0.436533 0.439491 0.443296 0.448364 0.455465 0.466049 0.477385 0.477766 0.486436 0.497825 0.509592 0.522915 0.532239 0.538682 0.557659 0.561004 0.570263 0.612070 0.622243 0.623012 0.641068 0.645121 0.651263 0.653647 0.680773 0.686795 0.712235 0.722478 0.748609 0.754192 0.763374 0.788578 0.800159 0.822793 0.846326 0.872783 0.886491 0.906381 0.915943 0.928417 0.946736 0.948353 0.952161 0.961814 0.972124 0.993623 1.014204 1.044971 1.051282 1.057907 1.086804 1.109301 1.113929 1.121286 1.139203 1.145701 1.150473 1.167077 1.177332 1.188089 1.190012 1.205007 1.254862 1.255818 1.259049 1.292491 1.328950 1.349982 1.423388 1.453797 1.481120 1.525524 1.710894 22.287915 22.432047 22.524668 22.557733 22.567908 22.577800 22.611951 22.616998 22.628196 22.639952 22.669332 22.695997 22.701282 22.717715 22.749427 22.786071 22.813565 31.490801 41.551553</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.117515 22.047105 15.955053 15.957960 15.960351 15.953556 15.955029 15.952778 15.953703 15.953895 15.953692 15.954273 15.955831 15.952681 15.954320 15.955896 15.956120 15.957017 15.956157 2.660271 1.847264 1.482166 1.509480 1.443532 1.593162 1.626198 1.594766 1.691384 1.357340 1.336506 1.604836 1.538982 1.385124 1.475543 1.576620 1.267589 1.318189 1.372515 1.218732 1.377988 1.318383 1.305596 1.131759 1.228006 1.268514 1.147647 1.206675 1.185138 1.802203 1.024478 1.521317 1.271290 1.073615 1.351638 1.404403 1.057181 1.341560 1.415722 1.295930 1.406485 1.305496 1.420934 1.311527 1.178538 1.188191 1.375511 2.177357 1.593383 1.760372 1.399494 1.426082 1.608602 1.717422 1.266875 1.034281 1.155804 1.593192 1.126279 1.646520 1.288031 1.182651 1.143539 1.128437 1.163262 1.289884 1.215238 1.314203 1.180501 1.200648 1.258192 1.297302 1.049010 1.136656 1.127008 1.085340 1.140453 1.165526 1.222100 1.320023 0.892605 1.132346 1.668110 1.498212 1.490999 1.508949 1.271818 1.527707 1.352356 1.230686 1.363365 1.963903 1.254816 1.171672 1.555016 1.613124 1.602946 1.275022 1.888035 1.514366 1.217518 1.346814 1.624125 1.677281 1.792199 2.067391 1.982135 1.631895 1.104815 2.216624 2.156349 2.389223 2.471067 2.297392 1.813887 1.978237 2.197248 2.270351 1.552089 1.844941 1.937420 2.268481 2.185018 2.548050 1.573271 2.262998 1.897797 1.746470 2.220817 2.039886 1.764862 2.237733 1.722458 2.242655 2.820716 2.240231 2.507506 2.519433 2.448354 2.179213 3.275192 2.325483 1.781658 2.282998 2.262122 2.354897 2.571932 2.382280 2.498184 2.793595 2.241052 2.558737 2.767372 2.747607 3.067430 2.842497 2.851160 2.845216 3.133180 3.044395 2.850869 3.054127 3.035380 2.963308 3.094026 2.839400 2.776312 2.633503 2.847903 2.559500 2.958001 2.573232 2.943922 2.596408 2.656857 2.833223 2.484743 2.873397 2.982564 2.558768 2.637463 2.699204 2.906780 3.106617 2.708684 3.425956 3.055106 3.108332 3.030200 5.060821 57.411196 57.408501 57.408889 57.403567 57.404097 57.407932 57.402422 57.401495 57.398106 57.398562 57.396649 57.399880 57.396828 57.389165 57.398497 57.380827 57.390018 80.070842 105.843329</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.839791887967D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1948.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T14:36:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.205228 -0.706646 0.130237 0.577332 -0.719562 -0.719465 -0.774711 -0.572290 0.194158 -0.441954 0.209422 -0.424742 0.245131 -0.383313 -0.383416 -0.261479 -0.416923 -0.417306 0.501655 0.215254 0.218989 0.225913 0.218872 0.215274 0.225916 0.228888 0.221701 0.221723 0.287320 0.253432 0.276856 0.248687 0.248594 0.206095 0.225748 0.225705 0.302118 0.302015</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="63">-9.92437 -9.92188 -9.91236 -9.90824 -9.90689 -9.90683 -9.90542 -9.90538 -9.90461 -9.90194 -9.90193 -9.88697 -9.88696 -9.88635 -0.93487 -0.84339 -0.79305 -0.76529 -0.74335 -0.69713 -0.67914 -0.67472 -0.65004 -0.61987 -0.61883 -0.58595 -0.56295 -0.55776 -0.52936 -0.51461 -0.49207 -0.47595 -0.47538 -0.45063 -0.42862 -0.41881 -0.40474 -0.39501 -0.39178 -0.38918 -0.38252 -0.37910 -0.37280 -0.35434 -0.35375 -0.34660 -0.34257 -0.34053 -0.33681 -0.33073 -0.32208 -0.30984 -0.30482 -0.30130 -0.28963 -0.28946 -0.27891 -0.26981 -0.22932 -0.22505 -0.22125 -0.19272 -0.17282</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.09114 -0.04311 -0.03341 -0.01952 0.00029 0.05400 0.07150 0.09257 0.09802 0.10040 0.10147 0.10354 0.11221 0.11842 0.11884 0.12713 0.13461 0.14302 0.15213 0.15284 0.15428 0.15753 0.15868 0.16399 0.16932 0.17253 0.17336 0.17924 0.19832 0.20693 0.21179 0.21488 0.21799 0.23100 0.23369 0.23719 0.24946 0.26083 0.26190 0.27573 0.27745 0.27817 0.28875 0.29329 0.29634 0.29663 0.30193 0.31032 0.31096 0.31746 0.33579 0.33601 0.34479 0.35163 0.35521 0.36588 0.36718 0.38328 0.38373 0.38824 0.39189 0.39770 0.40651 0.40689 0.41164 0.41602 0.41961 0.43251 0.43653 0.43949 0.44330 0.44836 0.45546 0.46605 0.47738 0.47777 0.48644 0.49783 0.50959 0.52291 0.53224 0.53868 0.55766 0.56100 0.57026 0.61207 0.62224 0.62301 0.64107 0.64512 0.65126 0.65365 0.68077 0.68679 0.71223 0.72248 0.74861 0.75419 0.76337 0.78858 0.80016 0.82279 0.84633 0.87278 0.88649 0.90638 0.91594 0.92842 0.94674 0.94835 0.95216 0.96181 0.97212 0.99362 1.01420 1.04497 1.05128 1.05791 1.08680 1.10930 1.11393 1.12129 1.13920 1.14570 1.15047 1.16708 1.17733 1.18809 1.19001 1.20501 1.25486 1.25582 1.25905 1.29249 1.32895 1.34998 1.42339 1.45380 1.48112 1.52552 1.71089 22.28792 22.43205 22.52467 22.55773 22.56791 22.57780 22.61195 22.61700 22.62820 22.63995 22.66933 22.69600 22.70128 22.71772 22.74943 22.78607 22.81356 31.49080 41.55155</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="228">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13256 0.85914 0.97808 0.86384 1.34361 1.07287 0.94015 0.45139 0.22397 0.35649 1.15902 0.83143 0.80962 0.75658 0.97954 1.19769 0.98015 0.23672 0.52968 0.21647 1.17439 0.81396 0.72472 0.52283 0.85279 0.85662 0.85401 0.03213 0.04367 0.00858 1.17447 0.81383 0.75872 0.43428 0.91709 0.91235 0.72555 -0.26178 -0.20476 0.20252 1.17428 0.81426 0.72568 0.70152 0.89658 0.92212 0.87759 0.20925 0.21492 0.16240 1.17428 0.81426 0.72568 0.70151 0.89658 0.92213 0.87758 0.20925 0.21493 0.16237 1.17426 0.81424 0.72372 0.71623 0.91692 0.86811 0.91954 0.22002 0.16511 0.22854 1.17436 0.81381 0.74726 0.60525 0.91224 0.94376 0.76582 0.09374 0.24412 0.26131 1.17439 0.81371 0.75101 0.48498 0.91591 0.92103 0.74450 -0.08566 -0.13857 0.22223 1.17436 0.81399 0.74910 0.56818 0.94045 0.91680 0.76496 0.19933 0.03329 0.24863 1.17436 0.81382 0.75100 0.48476 0.91283 0.90927 0.78772 -0.11784 -0.17234 0.24505 1.17439 0.81392 0.75206 0.58582 0.91676 0.96200 0.72704 0.07313 0.17970 0.22174 1.17429 0.81390 0.74059 0.48664 0.88310 0.82421 0.90982 -0.09325 0.21058 -0.16684 1.17441 0.81399 0.75238 0.54739 0.89977 0.77482 0.92975 0.07673 0.22396 0.16566 1.17441 0.81399 0.75238 0.54737 0.89969 0.77491 0.92974 0.07656 0.22426 0.16558 1.17462 0.81384 0.79142 0.52766 0.97275 0.86368 0.65105 0.19363 0.07613 0.17815 1.17432 0.81415 0.74386 0.53634 0.90405 0.82320 0.90527 0.15434 0.25716 0.09292 1.17432 0.81415 0.74386 0.53633 0.90409 0.82315 0.90528 0.15456 0.25680 0.09300 1.17445 0.81412 0.76843 0.31999 0.82144 0.78171 0.95033 -0.04249 0.15326 -0.22172 0.51073 0.27852 0.51308 0.26914 0.51049 0.26555 0.51308 0.26913 0.51073 0.27852 0.51049 0.26554 0.51136 0.26827 0.51153 0.26928 0.51153 0.26926 0.51691 0.21277 0.51697 0.24852 0.51023 0.21906 0.51549 0.24518 0.51549 0.24514 0.51178 0.28982 0.51511 0.26747 0.51510 0.26745 0.49553 0.19877 0.49553 0.19877</matrix>
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               <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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
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                     </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">-5.22005436e-01 -2.11943760e+00 5.74742784e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3268 -5.3871 0.0015</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5481</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.8761 0.0149 -0.0246</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.0868 -26.1835 -1.9033 9.8761 0.0149 -0.0246</array>
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                  </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">-788.1309891</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.07E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.753E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.8818638,-19.4668159,-1.4150479,7.3426645,0.0110843,-0.0182838</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C17H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5220054 -2.1194376 0.0005747</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.47547126"
                        y3="4.05866583"
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000042267 -0.000012641 0.000090795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000305043 -0.000150681 0.000000153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000159739 -0.000049576 0.000002314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000235685 0.000542828 0.000003980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000154929 -0.000004405 -0.000117032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000154071 -0.000003108 0.000114266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000046783 -0.000058698 0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000512643 -0.000599961 0.000010574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000197847 0.000355483 0.000011048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000654539 -0.000637822 -0.000006617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019644 -0.000188551 0.000052497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000535129 0.000387030 0.000008341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000091960 -0.000082699 -0.000002238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000199315 0.000092236 0.000039273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000186114 0.000129243 -0.000039389</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000063530 0.000140553 0.000005800</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000060933 0.000143724 -0.000004130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009512 -0.000015088 0.000028591</array>
                     </property>
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                     </property>
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                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19NO/c1-17(2,3)14-7-4-13(11-19)16(10-14)12-5-8-15(18)9-6-12/h4-11H,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,14,15,10,17,18,8,16,13,11,4,19,9,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s10s11;s9;s13;s13;s1s11;s14;s15;s2s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s12;s14;s15;s16;s17;s18;s2;s2;/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-KIMIK2122</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000156236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H19NO)]</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="-0.47547"
                        y3="4.05867"
                        z3="-0.00136"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.46487"
                        y3="-1.56329"
                        z3="-0.00096"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.52018"
                        y3="-1.27172"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.38364"
                        y3="-0.22441"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.40035"
                        y3="-1.07227"
                        z3="1.27199"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.4002"
                        y3="-1.07285"
                        z3="-1.27223"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.98715"
                        y3="-2.72689"
                        z3="0.00034"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.01302"
                        y3="-0.58497"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0287"
                        y3="0.37724"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.70112"
                        y3="1.16692"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.31797"
                        y3="1.76238"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.69076"
                        y3="2.13743"
                        z3="-0.00033"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.45596"
                        y3="-0.09559"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.14327"
                        y3="-0.35296"
                        z3="1.21481"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.14571"
                        y3="-0.34526"
                        z3="-1.21568"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.72508"
                        y3="2.81898"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.4658"
                        y3="-0.83647"
                        z3="1.22289"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.46822"
                        y3="-0.82882"
                        z3="-1.22418"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.15423"
                        y3="-1.08367"
                        z3="-0.00075"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.22709"
                        y3="-1.80706"
                        z3="1.28044"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.84438"
                        y3="-0.06185"
                        z3="1.30915"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.80208"
                        y3="-1.21356"
                        z3="2.19057"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.8443"
                        y3="-0.06249"
                        z3="-1.30989"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.2269"
                        y3="-1.8077"
                        z3="-1.28047"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.80181"
                        y3="-1.21451"
                        z3="-2.19067"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.83835"
                        y3="-3.43175"
                        z3="0.00034"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.37642"
                        y3="-2.93914"
                        z3="0.89698"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.37613"
                        y3="-2.93947"
                        z3="-0.89602"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.72525"
                        y3="-1.64022"
                        z3="-0.00017"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.74951"
                        y3="1.48713"
                        z3="-0.00031"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.92517"
                        y3="3.20801"
                        z3="-0.00034"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.63374"
                        y3="-0.16893"
                        z3="2.16797"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.63804"
                        y3="-0.15527"
                        z3="-2.16866"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.77781"
                        y3="2.45263"
                        z3="-0.00042"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.97239"
                        y3="-1.02301"
                        z3="2.17794"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.97667"
                        y3="-1.00945"
                        z3="-2.17938"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.95873"
                        y3="-1.73121"
                        z3="-0.87225"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.95697"
                        y3="-1.73673"
                        z3="0.87025"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C 17 H 19 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H19NO/c1-17(2,3)14-7-4-13(11-19)16(10-14)12-5-8-15(18)9-6-12/h4-11H,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,14,15,10,17,18,8,16,13,11,4,19,9,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s10s11;s9;s13;s13;s1s11;s14;s15;s2s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s12;s14;s15;s16;s17;s18;s2;s2;/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-8929.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=000156236-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000156236</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000656 0.000176 0.014280 0.004085</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.821255e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1323.3498383748</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">
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                                 x3="-1.633737"
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                                 z3="2.167973">
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                                 id="a33"
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                                 id="a34"
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                                 id="a35"
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                                 y3="-1.023008"
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                                 id="a36"
                                 x3="-3.976666"
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                           </atom>
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                                 id="a37"
                                 x3="-5.95873"
                                 y3="-1.731208"
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                                 id="a38"
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                                 z3="0.870253">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-17(2,3)14-7-4-13(11-19)16(10-14)12-5-8-15(18)9-6-12/h4-11H,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,14,15,10,17,18,8,16,13,11,4,19,9,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s10s11;s9;s13;s13;s1s11;s14;s15;s2s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s12;s14;s15;s16;s17;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 8.643801 9.488990 2.183333 3.521816 2.738632 2.738520 1.105150 4.010813 5.427930 4.737194 6.274707 5.968910 6.257770 6.836200 6.842079 7.739281 7.847333 7.852422 8.330347 2.491363 3.752507 3.117494 3.752406 2.491203 3.117372 0.000000 7.609830 8.011557 2.212024 2.859130 2.778875 3.504876 1.105438 2.864572 4.193790 4.215467 5.210218 5.200655 4.855727 5.216988 5.625050 6.601477 6.217633 6.566013 6.848213 3.091113 3.813071 2.585248 4.385862 3.761203 3.813084 1.784333 0.000000 7.609593 8.011006 2.212021 2.859056 3.504884 2.778970 1.105438 2.864323 4.193594 4.215494 5.210165 5.200664 4.855396 5.618773 5.222943 6.601545 6.560524 6.222450 6.847700 3.761293 4.385859 3.813019 3.813162 3.091215 2.585379 1.784342 1.792991 0.000000 5.824001 6.190597 2.819113 2.180546 3.930315 3.930052 2.509394 1.093784 2.153733 3.432792 3.426880 3.899079 2.672747 3.370704 3.375912 4.689127 4.439233 4.443166 4.911114 4.683417 4.601397 3.801089 4.601214 4.683166 3.800618 3.591789 2.284389 2.283853 0.000000 4.946039 9.706180 2.768365 2.189740 2.931358 2.931668 4.282423 3.432488 3.937864 1.096206 3.442564 2.159023 5.440769 6.291847 6.291934 4.668599 7.678288 7.678356 8.311326 3.830825 2.304947 3.477992 2.305398 3.831102 3.478393 4.919677 4.720415 4.720513 4.350454 0.000000 2.546894 8.796476 4.755214 3.462904 5.105504 5.105814 6.029168 3.901115 3.439605 2.183613 2.161699 1.095944 4.727134 5.541593 5.538487 2.678645 6.849574 6.847076 7.441612 6.139545 4.574779 5.279503 4.575200 6.139830 5.279962 6.909895 6.228661 6.228734 4.994509 2.507924 0.000000 4.890821 4.618017 5.699049 4.565429 6.166770 7.004320 5.709150 3.446606 2.752346 5.027599 3.498586 4.590540 2.176800 1.096359 3.426706 3.801664 2.166853 3.912479 3.448623 7.109301 6.535679 5.535329 7.353355 7.851473 7.045290 6.729658 5.036948 5.756989 3.525672 6.035177 5.363867 0.000000 4.879138 4.618021 5.705844 4.569592 7.010079 6.172999 5.719283 3.451851 2.752407 5.027759 3.493639 4.586831 2.176794 3.426696 1.096359 3.792557 3.912465 2.166859 3.448618 7.858419 7.357020 7.051083 6.539637 7.116654 5.542057 6.740229 5.767490 5.048261 3.534480 6.035306 5.358145 4.336658 0.000000 2.067712 5.451795 6.476066 4.948152 7.225900 7.225952 7.037917 4.125013 2.714153 4.659812 2.206523 3.482856 2.568460 3.079230 3.072524 1.114655 3.894099 3.888834 4.260611 8.297841 7.203544 7.026843 7.203672 8.297882 7.026891 8.134316 6.865426 6.865276 4.797572 5.611015 3.779236 3.405178 3.394400 0.000000 6.542264 2.695736 7.806659 6.766164 8.421759 9.055743 7.488683 5.458041 4.717804 7.353647 5.559667 6.841377 3.455044 2.173078 3.913153 5.481663 1.097064 3.444755 2.187112 9.276353 8.911462 7.776816 9.530038 9.859172 8.919617 8.458816 6.754245 7.309289 5.214687 8.406746 7.578100 2.489750 5.009504 4.652043 0.000000 6.533601 2.695741 7.811594 6.768964 9.060374 8.426082 7.496366 5.461342 4.717852 7.353766 5.556591 6.838918 3.455054 3.913165 2.173076 5.475414 3.444756 1.097062 2.187109 9.864871 9.533034 8.924516 8.914159 9.281746 7.781183 8.467177 7.317741 6.762393 5.220613 8.406847 7.574090 5.009517 2.489763 4.644229 4.357343 0.000000 8.021672 1.015505 9.530034 8.522100 10.599180 10.387535 9.043316 7.118972 6.353836 9.173464 7.236197 8.616336 4.869336 4.562143 4.071597 6.989740 3.377110 2.672227 2.105953 11.391332 11.146864 10.243155 10.939911 11.193335 9.862721 9.981780 8.606043 8.422012 6.741244 10.264889 9.344086 5.512644 4.778351 5.978688 3.708203 2.481550 0.000000 8.024538 1.015505 9.528376 8.521184 10.386392 10.597266 9.040713 7.117931 6.353813 9.173415 7.237152 8.617122 4.869326 4.071595 4.562129 6.991731 2.672220 3.377106 2.105951 11.191805 10.939250 9.861849 11.145566 11.389012 10.240885 9.978882 8.419734 8.602722 6.739366 10.264844 9.345402 4.778332 5.512641 5.981157 2.481535 3.708207 1.742514 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H19NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.608498"
                                 y3="4.107376"
                                 z3="-0.00169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.523443"
                                 y3="-1.579788"
                                 z3="0.00081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.456984"
                                 y3="-1.169939"
                                 z3="0.000909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.30676"
                                 y3="-0.137681"
                                 z3="0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.334644"
                                 y3="-0.959721"
                                 z3="-1.271115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.334134"
                                 y3="-0.958694"
                                 z3="1.27311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.943165"
                                 y3="-2.6320"
                                 z3="0.001402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.941005"
                                 y3="-0.516255"
                                 z3="0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.113297"
                                 y3="0.43215"
                                 z3="-0.000443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.60589"
                                 y3="1.257704"
                                 z3="-0.000501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.215108"
                                 y3="1.821732"
                                 z3="-0.001271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.582836"
                                 y3="2.21483"
                                 z3="-0.001206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.534209"
                                 y3="-0.059424"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.217893"
                                 y3="-0.326593"
                                 z3="-1.215279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.220785"
                                 y3="-0.317386"
                                 z3="1.215208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.841762"
                                 y3="2.864515"
                                 z3="-0.002463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.533941"
                                 y3="-0.827487"
                                 z3="-1.223229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.536811"
                                 y3="-0.818317"
                                 z3="1.223838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.219229"
                                 y3="-1.082952"
                                 z3="0.00048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.170986"
                                 y3="-1.683567"
                                 z3="-1.27898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.765338"
                                 y3="0.05643"
                                 z3="-1.308856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.738415"
                                 y3="-1.109461"
                                 z3="-2.189679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.764887"
                                 y3="0.057455"
                                 z3="1.310184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.170431"
                                 y3="-1.682583"
                                 z3="1.281932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.737522"
                                 y3="-1.10763"
                                 z3="2.191557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.803567"
                                 y3="-3.325588"
                                 z3="0.001966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.335412"
                                 y3="-2.852838"
                                 z3="-0.89518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.334864"
                                 y3="-2.852036"
                                 z3="0.89781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.667153"
                                 y3="-1.575202"
                                 z3="0.000917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.649978"
                                 y3="1.59169"
                                 z3="-0.000526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.803131"
                                 y3="3.288404"
                                 z3="-0.001846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.710689"
                                 y3="-0.136478"
                                 z3="-2.168486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.715796"
                                 y3="-0.12012"
                                 z3="2.168138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.889577"
                                 y3="2.484333"
                                 z3="-0.001787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.037893"
                                 y3="-1.021283"
                                 z3="-2.178229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.042974"
                                 y3="-1.005016"
                                 z3="2.179081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.015175"
                                 y3="-1.753638"
                                 z3="0.872145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.013094"
                                 y3="-1.760245"
                                 z3="-0.870354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 19 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19NO/c1-17(2,3)14-7-4-13(11-19)16(10-14)12-5-8-15(18)9-6-12/h4-11H,18H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,14,15,10,17,18,8,16,13,11,4,19,9,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s10s11;s9;s13;s13;s1s11;s14;s15;s2s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s12;s14;s15;s16;s17;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5645584 0.2087917 0.1674554</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= 11628 NPrTT= 59109 LenC2= 10263 LenP2D= 33047.</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= 228 RedAO= T EigKep= 5.03D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38.</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">-787.772527178341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-787.898704958532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126177780191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.001899951912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103194993379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-785.471429607618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.530470344294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-787.809509444143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.338079836525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.112517139089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303007694946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.126563691831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014046552742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130433615175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003869923344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130834301786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400686611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130840860192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006558406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130844615840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003755647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130962638276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118022436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130963090516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000452240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130962832654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000257862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130963223121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000390467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130963243783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130963244585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130963244833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130963244845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.130963244871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-788.130963245</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.839793025482e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.479076955756e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583616851588e+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=346957201.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      178150 IEndB=      178150 NGot=  2818572288 MDV=  2477619468</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2477619468 LenY=  2477567043</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=  26106 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 2818571676 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=346790217.</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= 26106 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 5.16D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.34D+02 1.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.08D-01 7.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.02D-04 2.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.98D-08 1.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 4.73D-12 2.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.16D-15 4.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 542 with 117 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 201.95 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">273.446 -7.838 190.493 0.035 0.100 141.916</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">462.259 -17.499 376.556 0.116 0.332 268.483</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">PT2166S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T14:41:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.74678 -14.01117 -9.96818 -9.95397 -9.92580 -9.92437 -9.92187 -9.91235 -9.90823 -9.90688 -9.90683 -9.90542 -9.90538 -9.90461 -9.90195 -9.90193 -9.88697 -9.88696 -9.88634 -0.93487 -0.84339 -0.79304 -0.76529 -0.74334 -0.69713 -0.67914 -0.67472 -0.65004 -0.61987 -0.61883 -0.58595 -0.56295 -0.55776 -0.52935 -0.51461 -0.49207 -0.47595 -0.47538 -0.45063 -0.42862 -0.41881 -0.40474 -0.39500 -0.39178 -0.38918 -0.38252 -0.37910 -0.37280 -0.35434 -0.35375 -0.34660 -0.34257 -0.34053 -0.33681 -0.33073 -0.32208 -0.30984 -0.30482 -0.30130 -0.28962 -0.28946 -0.27891 -0.26982 -0.22932 -0.22505 -0.22125 -0.19271 -0.17282</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.09113 -0.04311 -0.03341 -0.01952 0.00029 0.05400 0.07150 0.09257 0.09802 0.10041 0.10147 0.10354 0.11221 0.11843 0.11884 0.12713 0.13461 0.14302 0.15213 0.15284 0.15428 0.15753 0.15868 0.16400 0.16932 0.17253 0.17336 0.17924 0.19832 0.20693 0.21179 0.21487 0.21799 0.23100 0.23369 0.23719 0.24946 0.26084 0.26190 0.27573 0.27745 0.27817 0.28875 0.29329 0.29634 0.29662 0.30193 0.31032 0.31096 0.31747 0.33578 0.33601 0.34479 0.35163 0.35521 0.36588 0.36718 0.38329 0.38374 0.38824 0.39189 0.39770 0.40650 0.40690 0.41164 0.41601 0.41961 0.43251 0.43654 0.43949 0.44330 0.44836 0.45547 0.46605 0.47738 0.47777 0.48644 0.49783 0.50959 0.52292 0.53224 0.53868 0.55766 0.56101 0.57026 0.61208 0.62224 0.62301 0.64107 0.64512 0.65126 0.65365 0.68077 0.68679 0.71224 0.72249 0.74861 0.75419 0.76337 0.78858 0.80016 0.82279 0.84633 0.87279 0.88649 0.90638 0.91595 0.92842 0.94674 0.94835 0.95216 0.96182 0.97212 0.99363 1.01421 1.04497 1.05128 1.05791 1.08680 1.10930 1.11393 1.12128 1.13920 1.14570 1.15047 1.16708 1.17733 1.18809 1.19002 1.20501 1.25486 1.25582 1.25905 1.29250 1.32895 1.34998 1.42339 1.45380 1.48112 1.52552 1.71090 22.28792 22.43205 22.52467 22.55774 22.56791 22.57780 22.61195 22.61700 22.62820 22.63995 22.66933 22.69600 22.70128 22.71772 22.74943 22.78607 22.81357 31.49080 41.55155</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.222104 -0.696887 0.116230 0.527881 -0.698591 -0.698580 -0.746642 -0.561633 0.196416 -0.409153 0.211403 -0.406582 0.216917 -0.358836 -0.358859 -0.242954 -0.405591 -0.405537 0.480496 0.210746 0.217785 0.223951 0.217787 0.210742 0.223961 0.220358 0.219181 0.219193 0.270301 0.234511 0.270709 0.239326 0.239369 0.198405 0.217420 0.217447 0.305710 0.305706</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.222104 -0.085471 0.116230 0.527881 -0.046109 -0.046090 -0.087909 -0.291332 0.196416 -0.174642 0.211403 -0.135874 0.216917 -0.119511 -0.119491 -0.044549 -0.188172 -0.188090 0.480496</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">4.94067074e-01 -2.12618644e+00 7.05653112e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.73446069e+02 -7.83756499e+00 1.90492520e+02 3.52188144e-02 1.00147753e-01 1.41916221e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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               <property>
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                        z3="2.177942"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.976666"
                        y3="-1.009451"
                        z3="-2.179378"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.95873"
                        y3="-1.731208"
                        z3="-0.872251"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.956973"
                        y3="-1.736732"
                        z3="0.870253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19NO/c1-17(2,3)14-7-4-13(11-19)16(10-14)12-5-8-15(18)9-6-12/h4-11H,18H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,12,14,15,10,17,18,8,16,13,11,4,19,9,3,2,1/E:(1,2,3)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38O1NCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s4;s9;s10s11;s9;s13;s13;s1s11;s14;s15;s2s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s10;s12;s14;s15;s16;s17;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
