<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210070</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.18303"
                        y3="-1.90114"
                        z3="-0.6135"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.37566"
                        y3="0.29104"
                        z3="-0.7282"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.28524"
                        y3="0.10852"
                        z3="0.21369"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.63821"
                        y3="0.98764"
                        z3="-1.05454"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.85338"
                        y3="0.95343"
                        z3="-0.43858"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.78445"
                        y3="-0.07968"
                        z3="-0.04802"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.31753"
                        y3="1.58677"
                        z3="0.18606"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.15998"
                        y3="-1.36513"
                        z3="-0.05963"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.26522"
                        y3="-1.12853"
                        z3="-0.47726"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1147"
                        y3="0.15614"
                        z3="0.29086"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.07847"
                        y3="0.52541"
                        z3="1.00291"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.28322"
                        y3="2.25638"
                        z3="-0.47696"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.89951"
                        y3="-2.46295"
                        z3="0.27925"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.53977"
                        y3="1.52358"
                        z3="0.24014"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.86975"
                        y3="-1.01261"
                        z3="0.64395"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.64986"
                        y3="2.51045"
                        z3="-0.12826"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.2770"
                        y3="-2.25709"
                        z3="0.63321"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.5448"
                        y3="0.59816"
                        z3="0.84648"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.3287"
                        y3="-1.37067"
                        z3="0.02794"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.32494"
                        y3="0.25135"
                        z3="-1.54516"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.42174"
                        y3="1.78211"
                        z3="-1.80168"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.0275"
                        y3="2.37202"
                        z3="-0.14567"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.57482"
                        y3="2.09019"
                        z3="0.83271"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.34047"
                        y3="0.94282"
                        z3="1.99688"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.4064"
                        y3="-0.33724"
                        z3="1.20489"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.63743"
                        y3="3.08017"
                        z3="-0.75954"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.48184"
                        y3="-3.46853"
                        z3="0.28782"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.56809"
                        y3="1.76517"
                        z3="0.49482"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.91728"
                        y3="-0.89591"
                        z3="0.91896"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.98349"
                        y3="3.54946"
                        z3="-0.16379"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.8617"
                        y3="-3.13809"
                        z3="0.90221"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.5062"
                        y3="1.69611"
                        z3="0.92085"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.7541"
                        y3="0.18696"
                        z3="1.84461"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.39263"
                        y3="0.34758"
                        z3="0.18844"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.13098"
                        y3="-1.61631"
                        z3="-0.68453"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.4894"
                        y3="-1.95151"
                        z3="0.9465"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.37519"
                        y3="-1.70706"
                        z3="-0.42773"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C 16 H 18 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.18399999999986</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/C16H18N2O/c1-17(2)10-5-11-18-14-9-4-7-12-6-3-8-13(15(12)14)16(18)19/h3-4,6-9H,5,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,16,7,15,14,13,12,11,4,10,8,5,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37O1NNCC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s4;s6;s1s2s8;s6;s3s7;s5;s8;s10;s10;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/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-10908.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=000210070.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210070</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 14.0030740 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 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="37">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 4 4 4 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">9 4 5 9 11 18 19 7 20 21 6 12 8 10 11 22 23 9 13 14 15 24 25 16 26 17 27 16 28 17 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2074 1.4784 1.4259 1.4458 1.501 1.4922 1.4914 1.5361 1.12 1.1119 1.4446 1.3726 1.4292 1.3929 1.5404 1.1094 1.106 1.5039 1.3664 1.4329 1.4355 1.1094 1.112 1.4331 1.0842 1.4371 1.0889 1.379 1.0866 1.3785 1.0893 1.0918 1.0911 1.1011 1.0996 1.1021 1.1007 1.0986 1.109</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="69">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 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 5 11 11 18 2 2 2 7 7 20 2 2 6 5 5 8 4 4 4 11 11 22 6 6 9 1 1 2 6 6 14 3 3 3 7 7 24 5 5 16 8 8 17 10 10 16 10 10 17 12 12 14 13 13 15 3 3 3 32 32 33 3 3 3 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 9 9 18 19 19 7 20 21 20 21 21 6 12 12 8 10 10 11 22 23 22 23 23 9 13 13 2 8 8 14 15 15 7 24 25 24 25 25 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">124.1967 124.4835 110.7943 111.3789 111.3691 110.7112 112.53 108.093 108.5866 109.818 110.4938 107.1428 106.155 134.8483 118.988 111.0662 124.0739 124.8597 112.2102 108.518 110.657 109.277 109.5912 106.4044 105.952 118.9582 135.0897 123.4097 130.6203 105.9664 115.8668 115.1085 129.0247 108.0419 112.6876 111.4651 109.4221 109.4067 105.7748 117.395 122.8218 119.7829 117.6966 122.4342 119.8692 120.0653 118.9882 120.9464 120.4598 118.7299 120.8104 123.6099 116.8834 119.5067 122.9171 117.306 119.7769 109.0404 115.0169 108.7564 108.556 107.0974 108.0909 108.8554 115.1184 109.0832 108.4566 107.0385 107.9949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">5 5 5 9 9 9 4 4 9 9 4 4 5 5 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 2 2 2 20 20 20 21 21 21 2 2 12 12 2 2 6 6 5 5 10 10 5 5 8 8 4 4 4 22 22 22 23 23 23 6 6 13 13 6 6 9 9 6 6 15 15 6 6 14 14 5 5 26 26 8 8 27 27 10 10 28 28 10 10 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">4 4 4 4 4 4 5 5 5 5 9 9 9 9 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">7 20 21 7 20 21 6 12 6 12 1 8 1 8 7 24 25 7 24 25 32 33 34 32 33 34 35 36 37 35 36 37 11 22 23 11 22 23 11 22 23 8 10 8 10 16 26 16 26 9 13 9 13 14 15 14 15 3 24 25 3 24 25 3 24 25 1 2 1 2 17 27 17 27 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-76.4193 162.1364 46.2227 94.4924 -26.952 -142.8657 174.419 -6.7156 2.4249 -178.7097 6.0077 -174.6206 177.9742 -2.6542 -110.0028 11.0095 129.7603 125.8722 -113.1155 5.6352 58.5282 -63.6502 174.9932 -176.976 60.8456 -60.511 -171.0514 66.9711 -54.5781 64.4472 -57.5303 -179.0796 -78.8968 160.2511 43.8548 41.5596 -79.2925 164.3111 159.5402 38.6881 -77.7082 -1.2181 178.6628 179.7015 -0.4176 -178.4513 1.3351 0.3029 -179.9108 -0.3801 179.7058 179.7402 -0.1739 0.2714 -179.7472 -179.864 0.1173 -70.4545 166.5224 51.0652 49.9588 -73.0643 171.4785 166.1937 43.1706 -72.2866 -178.8863 1.8047 1.0072 -178.3017 0.0882 -179.8954 -179.7949 0.2215 -0.0382 179.9988 179.9836 0.0206 0.0158 179.9796 179.9942 -0.042 -0.0878 179.8656 -179.881 0.0724 0.0384 -179.97 -179.9776 0.014 -0.0511 179.9967 179.9112 -0.041 -0.0932 179.9154 179.9438 -0.0476</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 10120 LenP2D= 32961.</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= 226 RedAO= T EigKep= 3.72D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 216</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="105">0.00267 0.00413 0.00477 0.00583 0.00647 0.00770 0.00948 0.01175 0.01547 0.01666 0.01734 0.01754 0.01800 0.01830 0.01892 0.01931 0.01935 0.02015 0.02027 0.02065 0.02128 0.02195 0.02246 0.03670 0.04019 0.04333 0.04879 0.05344 0.05406 0.06286 0.06850 0.06884 0.07241 0.07465 0.08044 0.09107 0.09449 0.12111 0.12616 0.12846 0.15131 0.15677 0.15969 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16027 0.16098 0.16287 0.18060 0.19148 0.22060 0.22099 0.22181 0.22598 0.23360 0.23574 0.23834 0.24546 0.24909 0.24976 0.25380 0.26738 0.28566 0.29548 0.31209 0.31693 0.32265 0.32339 0.32403 0.32611 0.32680 0.32731 0.33011 0.33199 0.33418 0.33487 0.33588 0.33719 0.33890 0.33934 0.34047 0.34611 0.34710 0.34912 0.35003 0.35306 0.35614 0.36653 0.37529 0.38126 0.39000 0.39744 0.39867 0.40349 0.40857 0.44456 0.46689 0.47873 0.49294 0.50071 0.83732</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.20823767D-07.</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">0.00100522 0.00000151 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000094 0.00000060 0.00000060</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="206">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 A67 A68 A69 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 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="206">2.38643 2.78240 2.67631 2.71526 2.80116 2.78528 2.79194 2.92523 2.08845 2.09104 2.69578 2.63903 2.67475 2.67328 2.92330 2.09257 2.09422 2.84092 2.64200 2.72430 2.71461 2.11343 2.08898 2.72756 2.06841 2.71308 2.06897 2.65299 2.07024 2.66526 2.07220 2.07157 2.07074 2.08825 2.11846 2.08840 2.08952 2.11640 2.08447 2.18870 2.16722 1.92719 1.97395 1.98894 1.96955 1.97379 1.87898 1.88997 1.88485 1.93901 1.89495 1.87304 2.33308 2.07702 1.92411 2.17517 2.18390 1.94144 1.89407 1.92562 1.91268 1.92059 1.86775 1.86221 2.07998 2.34099 2.17896 2.26602 1.83820 2.02607 2.00890 2.24821 1.94474 1.95109 1.89038 1.91481 1.89702 1.86307 2.04920 2.14175 2.09224 2.05191 2.12289 2.10838 2.08363 2.10128 2.09828 2.10267 2.09291 2.08760 2.15528 2.05313 2.07478 2.13900 2.06955 2.07463 1.92676 1.97526 1.91510 1.88033 1.87932 1.88405 1.90835 1.98162 1.90499 1.87991 1.88404 1.90250 -1.37216 2.83028 0.78460 1.78308 -0.29767 -2.34335 -3.12420 0.00669 0.00535 3.13624 -0.02083 3.12311 3.13262 -0.00662 -1.46980 0.67983 2.72765 2.53312 -1.60044 0.44739 0.93262 -1.17647 3.00120 -3.06063 1.11347 -0.99204 -3.04100 1.14252 -0.98366 0.95976 -1.13991 3.01710 -1.33764 2.84011 0.79894 0.73972 -1.36571 2.87631 2.81604 0.71060 -1.33057 -0.00173 3.13583 -3.13448 0.00308 -3.13208 0.01044 -0.00217 3.14035 -0.00232 3.14074 -3.13985 0.00321 -0.00110 -3.14021 3.13586 -0.00324 -1.17525 2.93774 0.90653 0.91918 -1.25101 3.00097 2.96845 0.79825 -1.23295 -3.13371 0.00537 0.00610 -3.13800 -0.00107 -3.14096 -3.14070 0.00259 -0.00163 3.14107 3.13707 -0.00342 0.00130 -3.14111 -3.13743 0.00336 -0.00051 -3.14094 3.14018 -0.00025 -0.00070 -3.14137 3.13920 -0.00147 0.00248 -3.14029 -3.14021 0.00020 0.00056 3.14123 -3.14022 0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="206">-0.00026 0.00007 0.00005 0.00000 0.00006 0.00002 -0.00004 0.00006 0.00009 -0.00002 0.00007 -0.00012 0.00004 -0.00009 0.00006 0.00000 -0.00002 -0.00006 -0.00014 -0.00007 -0.00005 0.00000 -0.00004 -0.00009 -0.00005 -0.00006 -0.00004 -0.00011 -0.00005 -0.00011 -0.00004 -0.00002 -0.00002 -0.00004 -0.00008 -0.00002 -0.00002 -0.00010 0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00004 0.00000 0.00006 0.00002 -0.00005 -0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00006 -0.00001 0.00007 -0.00003 -0.00001 0.00004 -0.00004 0.00003 -0.00002 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00005 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00005 -0.00006 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="206">-0.00034 0.00017 0.00016 -0.00008 0.00006 -0.00006 -0.00018 0.00005 0.00017 0.00000 0.00018 -0.00024 0.00015 -0.00015 0.00023 -0.00001 -0.00004 -0.00006 -0.00026 -0.00006 0.00001 -0.00006 0.00007 -0.00008 -0.00009 -0.00001 -0.00005 -0.00021 -0.00007 -0.00026 -0.00006 -0.00003 -0.00003 -0.00006 -0.00018 0.00002 0.00003 -0.00019 0.00005 -0.00017 0.00017 0.00001 0.00022 0.00021 -0.00021 0.00019 0.00038 -0.00040 0.00032 -0.00014 -0.00036 -0.00010 0.00009 0.00001 0.00005 -0.00003 -0.00001 0.00040 0.00009 -0.00010 -0.00012 -0.00001 -0.00029 -0.00008 -0.00003 0.00011 -0.00009 -0.00004 0.00014 -0.00006 -0.00003 0.00008 0.00010 0.00002 0.00021 -0.00004 0.00000 -0.00031 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00007 -0.00008 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00021 0.00005 -0.00006 -0.00008 -0.00017 0.00007 0.00024 0.00017 -0.00010 -0.00012 -0.00027 0.00078 0.00002 0.00045 0.00090 0.00014 0.00057 -0.00029 -0.00018 -0.00039 -0.00028 -0.00045 0.00040 -0.00034 0.00051 -0.00090 -0.00086 -0.00109 -0.00099 -0.00096 -0.00119 -0.00028 -0.00037 -0.00034 0.00003 -0.00007 -0.00003 0.00120 0.00112 0.00119 0.00089 0.00081 0.00088 -0.00061 -0.00078 -0.00042 0.00019 0.00003 0.00038 -0.00013 -0.00029 0.00007 0.00010 -0.00004 0.00001 -0.00013 0.00002 0.00004 0.00013 0.00015 0.00021 -0.00004 0.00035 0.00010 0.00005 0.00008 -0.00012 -0.00009 0.00043 0.00036 0.00075 0.00072 0.00065 0.00104 0.00028 0.00022 0.00060 0.00048 -0.00043 0.00078 -0.00013 -0.00005 0.00003 -0.00038 -0.00031 0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00006 0.00007 -0.00006 -0.00004 -0.00008 -0.00006 -0.00001 0.00001 -0.00009 -0.00007 -0.00002 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="206">-0.00009 0.00000 -0.00002 0.00012 0.00011 0.00016 0.00013 0.00002 0.00005 -0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00008 0.00001 0.00001 -0.00005 -0.00005 -0.00007 -0.00007 0.00005 -0.00015 -0.00010 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00006 -0.00006 -0.00007 -0.00010 0.00002 0.00005 -0.00002 -0.00004 -0.00024 -0.00041 0.00017 -0.00001 0.00004 -0.00009 -0.00009 -0.00013 0.00030 0.00002 0.00004 -0.00005 0.00000 0.00001 -0.00002 -0.00006 -0.00015 0.00009 -0.00014 0.00021 0.00006 0.00000 0.00002 -0.00002 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00028 0.00027 -0.00044 0.00033 0.00005 0.00007 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00022 0.00006 -0.00003 -0.00001 0.00004 0.00016 -0.00019 0.00006 -0.00047 0.00015 0.00023 0.00024 -0.00029 -0.00020 -0.00053 0.00008 0.00017 -0.00016 -0.00025 0.00003 -0.00058 -0.00030 0.00064 0.00038 0.00096 0.00070 -0.00066 -0.00024 -0.00027 -0.00029 0.00013 0.00010 0.00059 0.00071 0.00048 -0.00007 0.00006 -0.00017 0.00041 0.00032 0.00031 0.00098 0.00089 0.00088 -0.00022 0.00009 0.00006 -0.00023 0.00008 0.00005 0.00000 0.00031 0.00028 0.00020 0.00038 -0.00003 0.00015 -0.00029 -0.00025 0.00001 0.00006 0.00023 0.00021 0.00005 0.00003 -0.00020 -0.00022 0.00000 -0.00002 0.00136 0.00097 0.00068 0.00104 0.00065 0.00036 0.00114 0.00076 0.00046 -0.00083 -0.00056 -0.00081 -0.00054 -0.00002 0.00013 -0.00004 0.00010 0.00010 0.00002 0.00012 0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00011 0.00003 -0.00015 -0.00001 -0.00001 0.00005 -0.00015 -0.00010 0.00005 -0.00009 0.00013 -0.00001 0.00002 -0.00003 0.00000 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="206">-0.00043 0.00017 0.00013 0.00004 0.00017 0.00010 -0.00006 0.00007 0.00021 -0.00001 0.00021 -0.00025 0.00016 -0.00019 0.00015 0.00000 -0.00004 -0.00011 -0.00031 -0.00013 -0.00007 -0.00002 -0.00008 -0.00018 -0.00014 -0.00007 -0.00009 -0.00026 -0.00012 -0.00029 -0.00010 -0.00005 -0.00005 -0.00009 -0.00024 -0.00004 -0.00005 -0.00029 0.00007 -0.00012 0.00015 -0.00003 -0.00002 -0.00020 -0.00004 0.00018 0.00042 -0.00049 0.00023 -0.00027 -0.00005 -0.00009 0.00012 -0.00004 0.00005 -0.00002 -0.00003 0.00035 -0.00007 -0.00001 -0.00026 0.00019 -0.00024 -0.00008 -0.00001 0.00009 -0.00016 0.00000 0.00016 -0.00006 -0.00002 0.00009 -0.00019 0.00029 -0.00023 0.00030 0.00006 -0.00024 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00007 -0.00007 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00006 -0.00003 -0.00003 -0.00019 0.00027 0.00002 -0.00006 -0.00005 -0.00001 -0.00013 0.00030 -0.00030 0.00005 0.00011 -0.00003 0.00049 -0.00018 -0.00009 0.00099 0.00031 0.00041 -0.00054 -0.00015 -0.00097 -0.00058 0.00019 0.00078 0.00062 0.00121 -0.00155 -0.00110 -0.00136 -0.00128 -0.00083 -0.00109 0.00031 0.00033 0.00015 -0.00004 -0.00001 -0.00020 0.00161 0.00144 0.00150 0.00187 0.00170 0.00175 -0.00083 -0.00068 -0.00035 -0.00005 0.00010 0.00043 -0.00013 0.00002 0.00035 0.00031 0.00034 -0.00002 0.00002 -0.00028 -0.00021 0.00014 0.00021 0.00043 0.00017 0.00040 0.00013 -0.00016 -0.00014 -0.00012 -0.00010 0.00179 0.00134 0.00142 0.00175 0.00130 0.00139 0.00142 0.00097 0.00106 -0.00036 -0.00099 -0.00003 -0.00066 -0.00007 0.00015 -0.00042 -0.00020 0.00013 0.00001 0.00011 -0.00001 0.00001 0.00004 0.00003 0.00005 -0.00017 -0.00001 -0.00023 -0.00008 -0.00002 0.00006 -0.00023 -0.00016 0.00003 -0.00013 0.00015 -0.00001 0.00005 -0.00003 0.00002 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="206">2.38600 2.78257 2.67645 2.71530 2.80133 2.78538 2.79189 2.92530 2.08867 2.09103 2.69599 2.63878 2.67491 2.67309 2.92344 2.09258 2.09419 2.84081 2.64169 2.72417 2.71455 2.11341 2.08890 2.72738 2.06827 2.71301 2.06887 2.65273 2.07012 2.66496 2.07210 2.07152 2.07068 2.08816 2.11822 2.08835 2.08948 2.11610 2.08454 2.18858 2.16737 1.92716 1.97392 1.98874 1.96951 1.97397 1.87941 1.88948 1.88508 1.93874 1.89490 1.87296 2.33321 2.07698 1.92416 2.17515 2.18387 1.94179 1.89400 1.92561 1.91242 1.92079 1.86751 1.86213 2.07997 2.34109 2.17880 2.26602 1.83836 2.02601 2.00888 2.24830 1.94455 1.95138 1.89015 1.91511 1.89707 1.86284 2.04920 2.14173 2.09226 2.05190 2.12288 2.10840 2.08369 2.10121 2.09828 2.10269 2.09289 2.08761 2.15533 2.05309 2.07476 2.13906 2.06952 2.07460 1.92657 1.97553 1.91512 1.88027 1.87927 1.88405 1.90823 1.98192 1.90469 1.87995 1.88415 1.90247 -1.37167 2.83010 0.78451 1.78406 -0.29736 -2.34294 -3.12473 0.00654 0.00438 3.13566 -0.02065 3.12388 3.13324 -0.00541 -1.47136 0.67873 2.72629 2.53184 -1.60126 0.44630 0.93292 -1.17613 3.00134 -3.06066 1.11346 -0.99224 -3.03939 1.14396 -0.98216 0.96162 -1.13821 3.01885 -1.33847 2.83943 0.79859 0.73968 -1.36561 2.87674 2.81591 0.71062 -1.33022 -0.00143 3.13616 -3.13449 0.00310 -3.13236 0.01023 -0.00202 3.14056 -0.00188 3.14091 -3.13945 0.00334 -0.00126 -3.14035 3.13574 -0.00334 -1.17347 2.93907 0.90796 0.92094 -1.24971 3.00236 2.96987 0.79923 -1.23189 -3.13407 0.00438 0.00607 -3.13867 -0.00113 -3.14080 -3.14113 0.00239 -0.00150 3.14108 3.13718 -0.00343 0.00131 -3.14107 -3.13740 0.00341 -0.00068 -3.14095 3.13995 -0.00032 -0.00072 -3.14132 3.13897 -0.00163 0.00252 -3.14042 -3.14006 0.00019 0.00061 3.14121 -3.14020 0.00040</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">0.000264 0.000038 0.005638 0.001005</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">-6.299784e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 4 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">9 4 5 9 11 18 19 7 20 21 6 12 8 10 11 22 23 9 13 14 15 24 25 16 26 17 27 16 28 17 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2628 1.4724 1.4162 1.4369 1.4823 1.4739 1.4774 1.548 1.1052 1.1065 1.4265 1.3965 1.4154 1.4146 1.5469 1.1073 1.1082 1.5033 1.3981 1.4416 1.4365 1.1184 1.1054 1.4434 1.0946 1.4357 1.0949 1.4039 1.0955 1.4104 1.0966 1.0962 1.0958 1.1051 1.121 1.1051 1.1057 1.1199 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =   -0.0003|-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 =    0.0001|-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 =    0.0|-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 =   -0.0001|-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 =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">4 4 5 11 11 18 2 2 2 7 7 20 2 2 6 5 5 8 4 4 4 11 11 22 6 6 9 1 1 2 6 6 14 3 3 3 7 7 24 5 5 16 8 8 17 10 10 16 10 10 17 12 12 14 13 13 15 3 3 3 32 32 33 3 3 3 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 9 9 18 19 19 7 20 21 20 21 21 6 12 12 8 10 10 11 22 23 22 23 23 9 13 13 2 8 8 14 15 15 7 24 25 24 25 25 16 26 26 17 27 27 16 28 28 17 29 29 14 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">125.4035 124.1727 110.42 113.0988 113.958 112.847 113.09 107.6579 108.2871 107.9938 111.0972 108.5728 107.3174 133.6757 119.0043 110.2431 124.628 125.1284 111.2363 108.522 110.3301 109.5887 110.0419 107.014 106.6968 119.174 134.1291 124.845 129.8335 105.3213 116.0854 115.1016 128.8129 111.4253 111.7891 108.3109 109.7106 108.6912 106.7463 117.4106 122.7131 119.8763 117.5658 121.6328 120.8014 119.3829 120.3944 120.2226 120.4742 119.9151 119.6107 123.4885 117.6354 118.876 122.5558 118.5765 118.8677 110.3954 113.1741 109.7271 107.7349 107.6769 107.9482 109.3405 113.5383 109.1481 107.7107 107.9476 109.0052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-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 =    0.0|-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">5 5 5 9 9 9 4 4 9 9 4 4 5 5 18 18 18 19 19 19 11 11 11 19 19 19 11 11 11 18 18 18 2 2 2 20 20 20 21 21 21 2 2 12 12 2 2 6 6 5 5 10 10 5 5 8 8 4 4 4 22 22 22 23 23 23 6 6 13 13 6 6 9 9 6 6 15 15 6 6 14 14 5 5 26 26 8 8 27 27 10 10 28 28 10 10 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">4 4 4 4 4 4 5 5 5 5 9 9 9 9 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">7 20 21 7 20 21 6 12 6 12 1 8 1 8 7 24 25 7 24 25 32 33 34 32 33 34 35 36 37 35 36 37 11 22 23 11 22 23 11 22 23 8 10 8 10 16 26 16 26 9 13 9 13 14 15 14 15 3 24 25 3 24 25 3 24 25 1 2 1 2 17 27 17 27 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-78.6188 162.1631 44.9543 102.1628 -17.0553 -134.2641 -179.0034 0.3834 0.3066 179.6933 -1.1938 178.9407 179.4861 -0.3795 -84.2134 38.9512 156.2831 145.1371 -91.6982 25.6336 53.435 -67.4066 171.9561 -175.361 63.7974 -56.8399 -174.2365 65.4615 -56.3595 54.9901 -65.312 172.8671 -76.6411 162.7263 45.776 42.383 -78.2495 164.8002 161.347 40.7145 -76.2358 -0.0994 179.6696 -179.5922 0.1767 -179.4548 0.5983 -0.1243 179.9289 -0.1328 179.9513 -179.9003 0.1838 -0.0633 -179.9205 179.6716 -0.1856 -67.337 168.3199 51.9406 52.6654 -71.6777 171.943 170.0795 45.7364 -70.6429 -179.5484 0.3079 0.3493 -179.7944 -0.0611 -179.9635 -179.949 0.1487 -0.0932 179.97 179.7409 -0.1959 0.0742 -179.9722 -179.7613 0.1924 -0.0293 -179.9625 179.9191 -0.0141 -0.0402 -179.9874 179.863 -0.0842 0.1423 -179.9253 -179.9207 0.0117 0.0324 179.9795 -179.9214</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.183034"
                                 y3="-1.90114"
                                 z3="-0.613503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.375661"
                                 y3="0.291043"
                                 z3="-0.728199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.285243"
                                 y3="0.108524"
                                 z3="0.213693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.638209"
                                 y3="0.987638"
                                 z3="-1.054543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.853384"
                                 y3="0.953431"
                                 z3="-0.438581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.784445"
                                 y3="-0.079682"
                                 z3="-0.048023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.31753"
                                 y3="1.586772"
                                 z3="0.186057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.159984"
                                 y3="-1.365133"
                                 z3="-0.059629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.265215"
                                 y3="-1.128526"
                                 z3="-0.477263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.114705"
                                 y3="0.156139"
                                 z3="0.290859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.07847"
                                 y3="0.525414"
                                 z3="1.002908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.283218"
                                 y3="2.25638"
                                 z3="-0.476961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.899508"
                                 y3="-2.462954"
                                 z3="0.279245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.539767"
                                 y3="1.523578"
                                 z3="0.240136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.869749"
                                 y3="-1.012608"
                                 z3="0.643948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.649857"
                                 y3="2.510445"
                                 z3="-0.128258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.276999"
                                 y3="-2.25709"
                                 z3="0.633208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.544797"
                                 y3="0.598161"
                                 z3="0.846478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.328699"
                                 y3="-1.370673"
                                 z3="0.02794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.324942"
                                 y3="0.251348"
                                 z3="-1.545158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.421744"
                                 y3="1.78211"
                                 z3="-1.801679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.027504"
                                 y3="2.37202"
                                 z3="-0.145674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.574822"
                                 y3="2.090188"
                                 z3="0.832713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.340468"
                                 y3="0.942824"
                                 z3="1.996875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.406402"
                                 y3="-0.337242"
                                 z3="1.204887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.637428"
                                 y3="3.080167"
                                 z3="-0.759542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.481835"
                                 y3="-3.468531"
                                 z3="0.287823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.568094"
                                 y3="1.765172"
                                 z3="0.494824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.917275"
                                 y3="-0.895912"
                                 z3="0.918963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.983489"
                                 y3="3.549461"
                                 z3="-0.163786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.861699"
                                 y3="-3.13809"
                                 z3="0.90221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.5062"
                                 y3="1.696105"
                                 z3="0.920849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.754099"
                                 y3="0.186957"
                                 z3="1.844614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.392627"
                                 y3="0.347583"
                                 z3="0.188436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.130979"
                                 y3="-1.616314"
                                 z3="-0.684527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.489396"
                                 y3="-1.951512"
                                 z3="0.946495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.375194"
                                 y3="-1.707055"
                                 z3="-0.427734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N2O/c1-17(2)10-5-11-18-14-9-4-7-12-6-3-8-13(15(12)14)16(18)19/h3-4,6-9H,5,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,16,7,15,14,13,12,11,4,10,8,5,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37O1NNCC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s4;s6;s1s2s8;s6;s3s7;s5;s8;s10;s10;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.338947 0.000000 3.787704 4.025581 0.000000 2.957489 1.478436 3.063993 0.000000 3.510865 1.425899 5.248316 2.566830 0.000000 3.527522 2.294806 6.078242 3.723817 1.444553 0.000000 3.753919 2.507116 2.461275 1.536075 3.293325 4.433741 0.000000 2.466539 2.355443 5.647731 3.788835 2.369250 1.429150 4.568064 0.000000 1.207429 1.445802 4.262433 2.587763 2.363748 2.342099 3.467684 1.503859 0.000000 4.849828 3.638589 7.400504 5.009160 2.506258 1.392855 5.618440 2.501608 3.696517 0.000000 3.477589 3.218204 1.500986 2.553646 4.209580 5.011840 1.540375 4.761055 3.583410 6.244901 0.000000 4.835909 2.584096 6.008165 3.236981 1.372555 2.427427 3.722009 3.647562 3.722262 2.890485 4.920425 0.000000 3.258021 3.711581 6.698354 5.118693 3.644357 2.408387 5.847425 1.366361 2.653117 2.887297 5.851008 4.819105 0.000000 5.895951 4.217510 7.951972 5.364220 2.828847 2.394709 5.857888 3.754714 4.693208 1.432878 6.736410 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </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="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="226">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   N  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">1.13240 0.85925 0.96873 0.83886 1.16259 1.20958 1.05072 0.27229 0.32867 0.36656 1.15923 0.83096 0.81982 0.74498 0.96678 0.95884 1.14281 0.11248 0.08867 0.41734 1.15952 0.83081 0.84095 0.75265 0.88194 0.95018 1.14190 0.06593 0.11621 0.36001 1.17432 0.81422 0.73194 0.66168 0.80800 0.91513 0.91005 0.10457 0.16862 0.12086 1.17433 0.81381 0.76521 0.29091 0.83321 0.95509 0.80740 -0.03595 -0.12106 0.17136 1.17422 0.81363 0.74380 0.53146 0.92952 0.91229 0.81403 0.01684 0.01280 0.21895 1.17432 0.81416 0.73078 0.59759 0.90405 0.88371 0.86870 0.14196 0.15530 0.08380 1.17427 0.81376 0.75115 0.43243 0.89261 0.93993 0.80622 -0.05573 -0.19077 0.19969 1.17448 0.81382 0.79023 0.21369 0.90887 0.83935 0.76720 0.11945 0.18501 0.16850 1.17431 0.81380 0.75796 0.40332 0.91845 0.92840 0.78528 -0.31317 -0.12347 0.15471 1.17436 0.81420 0.73123 0.64603 0.83581 0.91139 0.87584 0.08445 0.15352 0.15104 1.17429 0.81411 0.74653 0.53029 0.91262 0.93018 0.80756 0.10106 0.10596 0.25051 1.17437 0.81399 0.75380 0.57779 0.90751 0.95958 0.75305 0.11315 0.16211 0.20460 1.17432 0.81403 0.74914 0.54045 0.93446 0.90601 0.79571 0.21509 0.08766 0.25006 1.17438 0.81398 0.75603 0.54223 0.93434 0.92029 0.76242 0.20023 0.10051 0.23181 1.17440 0.81412 0.75579 0.51776 0.89834 0.94582 0.76909 -0.02269 0.11476 0.21947 1.17439 0.81413 0.75582 0.50579 0.90318 0.94026 0.77462 0.02427 0.07955 0.23410 1.17431 0.81432 0.73706 0.68227 0.83531 0.92543 0.91491 0.13330 0.20637 0.21549 1.17428 0.81429 0.73224 0.70916 0.96794 0.78130 0.93397 0.25227 0.08589 0.22585 0.50053 0.24271 0.51271 0.27256 0.51070 0.27858 0.51455 0.27747 0.51594 0.27925 0.51318 0.25441 0.51846 0.22992 0.51534 0.21913 0.51881 0.23628 0.51771 0.23496 0.51764 0.25962 0.51739 0.25254 0.51615 0.26084 0.51630 0.28443 0.51477 0.25812 0.51614 0.26763 0.51720 0.28936 0.50626 0.19850</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8355 1.8733 1.3459</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9479</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.0333 -105.1887 -115.2406</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.2219 -0.3922 -3.5240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1209 1.9654 -8.0864 -5.2219 -0.3922 -3.5240</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.4343 4.6174 -17.3851 43.0640 -5.4651 27.1517 4.6341 -1.7563 -1.7760 -4.7384</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5530.3287 -1518.0684 -386.2460 69.1194 85.9592 23.5364 2.8606 31.2093 50.5562 -1192.2535 -1086.4451 -353.2287 13.8013 26.6384 15.1821</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.1732"
                                 y3="-1.940239"
                                 z3="-0.735953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.383066"
                                 y3="0.317442"
                                 z3="-0.629307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.228385"
                                 y3="-0.078078"
                                 z3="0.265355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.634978"
                                 y3="1.004111"
                                 z3="-0.988632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.848253"
                                 y3="0.954499"
                                 z3="-0.339887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.802384"
                                 y3="-0.070052"
                                 z3="-0.066097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.372466"
                                 y3="1.601245"
                                 z3="0.23437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.196915"
                                 y3="-1.344816"
                                 z3="-0.174671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.242324"
                                 y3="-1.109703"
                                 z3="-0.539862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.159017"
                                 y3="0.161531"
                                 z3="0.261192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.104648"
                                 y3="0.501483"
                                 z3="1.039025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.255563"
                                 y3="2.289436"
                                 z3="-0.291976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.968437"
                                 y3="-2.487647"
                                 z3="0.056292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.572319"
                                 y3="1.541746"
                                 z3="0.311334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.939728"
                                 y3="-1.021227"
                                 z3="0.496008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.635781"
                                 y3="2.551552"
                                 z3="0.039072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.351037"
                                 y3="-2.298814"
                                 z3="0.393925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.470241"
                                 y3="0.708577"
                                 z3="0.371959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.440671"
                                 y3="-1.520451"
                                 z3="0.504743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.302326"
                                 y3="0.259728"
                                 z3="-1.459718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.399673"
                                 y3="1.787817"
                                 z3="-1.733515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.106356"
                                 y3="2.34745"
                                 z3="-0.127278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.658685"
                                 y3="2.139468"
                                 z3="0.889331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.446213"
                                 y3="0.916036"
                                 z3="2.019967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.386771"
                                 y3="-0.307442"
                                 z3="1.267705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.575152"
                                 y3="3.123053"
                                 z3="-0.492407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.541573"
                                 y3="-3.493167"
                                 z3="-0.017293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.607462"
                                 y3="1.801746"
                                 z3="0.558422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.001392"
                                 y3="-0.933051"
                                 z3="0.755897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.959337"
                                 y3="3.598204"
                                 z3="0.078332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.971122"
                                 y3="-3.183288"
                                 z3="0.578175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.28154"
                                 y3="1.764188"
                                 z3="0.105089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.916813"
                                 y3="0.690843"
                                 z3="1.400062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.223702"
                                 y3="0.313635"
                                 z3="-0.333471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.222468"
                                 y3="-1.894454"
                                 z3="-0.18195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.76397"
                                 y3="-1.757443"
                                 z3="1.550495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.506775"
                                 y3="-2.064919"
                                 z3="0.28537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N2O/c1-17(2)10-5-11-18-14-9-4-7-12-6-3-8-13(15(12)14)16(18)19/h3-4,6-9H,5,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,16,7,15,14,13,12,11,4,10,8,5,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37O1NNCC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s4;s6;s1s2s8;s6;s3s7;s5;s8;s10;s10;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.394329 0.000000 3.715429 3.967787 0.000000 2.991033 1.472384 3.077235 0.000000 3.552836 1.416245 5.215821 2.567054 0.000000 3.577766 2.289879 6.039876 3.717574 1.426545 0.000000 3.862883 2.520278 2.503102 1.547964 3.334828 4.506982 0.000000 2.507392 2.337977 5.588572 3.768237 2.331461 1.415417 4.646189 0.000000 1.262842 1.436855 4.195391 2.570815 2.343134 2.342256 3.533578 1.503348 0.000000 4.917300 3.655632 7.391288 5.025375 2.515895 1.414639 5.715838 2.511753 3.718447 0.000000 3.583719 3.197532 1.482309 2.554203 4.210943 5.062303 1.546943 4.835837 3.644407 6.320925 0.000000 4.897566 2.586050 5.999119 3.239231 1.396516 2.432533 3.730046 3.636618 3.722803 2.908112 4.896915 0.000000 3.285908 3.723994 6.652092 5.125313 3.641447 2.426379 5.966086 1.398088 2.672376 2.911633 5.969661 4.842520 0.000000 5.978376 4.246033 7.967241 5.393970 2.861728 2.423431 5.945581 3.769746 4.722946 1.441640 6.796585 2.508064 4.344363 0.000000 5.338946 4.663144 8.225618 6.114204 3.762902 2.406020 6.840292 2.842101 4.309341 1.436511 7.227499 4.334299 2.495942 2.595751 0.000000 5.940134 3.814631 7.354110 4.657267 2.426818 2.752892 5.101349 4.159051 4.692914 2.456688 6.176991 1.443364 5.083224 1.403901 3.830641 0.000000 4.676957 4.672828 7.899103 6.138495 4.169707 2.752695 6.927799 2.423562 3.898486 2.471394 7.066377 5.090532 1.435701 3.847816 1.410393 4.915645 0.000000 5.168002 5.199507 1.473905 4.080170 6.363220 7.327294 3.226763 6.997585 5.609694 8.647290 2.466555 6.940920 8.102433 9.081065 9.568444 8.319553 9.319862 0.000000 3.520215 4.596529 1.477434 4.059002 5.900126 6.434692 3.754405 5.681095 4.345806 7.787403 2.481659 6.899064 6.497172 8.580354 8.395260 8.177667 7.831274 2.458904 0.000000 2.576551 2.092002 2.607623 1.105161 3.415095 4.347365 2.162065 4.058398 2.639144 5.726905 2.635504 4.259332 5.299601 6.268305 6.665504 5.646568 6.476314 3.686759 3.405975 0.000000 3.865853 2.101136 3.934293 1.106533 2.773047 4.060189 2.203113 4.357254 3.340642 5.235010 3.499796 3.062668 5.729500 5.381698 6.432006 4.473282 6.617840 4.708217 5.020170 1.795774 0.000000 4.742557 3.433551 2.701166 2.170586 4.198148 5.472092 1.107342 5.670381 4.508304 6.647109 2.183542 4.365413 7.011803 6.741383 7.834779 5.748171 7.972286 2.919434 4.140109 2.603929 2.409555 0.000000 4.418286 2.693184 3.451118 2.194617 3.033128 4.215900 1.108215 4.628908 3.821751 5.245669 2.190025 3.148145 5.938026 5.296674 6.441034 4.397180 6.711266 4.104033 4.613281 3.076643 2.658960 1.781152 0.000000 4.573837 4.093878 2.163034 3.512833 4.900289 5.733394 2.193353 5.611286 4.573975 6.876892 1.118378 5.416457 6.690255 7.250568 7.786371 6.602236 7.692976 2.618331 3.036662 3.721213 4.363136 2.602904 2.443437 0.000000 2.855420 2.829129 2.109231 2.715957 3.826516 4.402772 2.170500 3.999926 2.917118 5.655862 1.105442 4.737402 5.018830 6.312282 6.413236 5.908419 6.136082 3.367854 2.504398 2.787051 3.791015 3.084190 2.580822 1.784716 0.000000 5.362180 2.967891 5.821977 3.101746 2.190999 3.447283 3.395962 4.522101 4.311235 4.001860 4.770623 1.094554 5.807088 3.482750 5.428848 2.203469 6.155304 6.566857 6.907599 4.173033 2.687590 3.779997 2.804758 5.230137 4.862024 0.000000 3.209058 4.312718 6.710822 5.591018 4.512925 3.433383 6.429313 2.181506 3.022626 4.006307 6.217749 5.796184 1.094851 5.438959 3.482114 6.143215 2.206748 8.183624 6.320710 5.562407 6.283721 7.465129 6.541421 6.962005 5.218424 6.703288 0.000000 7.006705 5.340339 9.038353 6.480560 3.956822 3.429593 6.990322 4.697883 5.762221 2.208312 7.835707 3.492312 5.061173 1.095524 2.901540 2.172431 4.291882 10.138535 9.638910 7.361785 6.429529 7.763437 6.283960 8.233000 7.339690 4.371455 6.145504 0.000000 6.431612 5.698676 9.282262 7.130034 4.691711 3.413809 7.814629 3.938216 5.404328 2.199361 8.236864 5.051109 3.479228 2.892146 1.096562 4.272284 2.172557 10.606481 9.463650 7.725022 7.387417 8.790748 7.335857 8.739510 7.432246 6.132035 4.372912 2.770071 0.000000 6.958108 4.736645 8.075480 5.382886 3.408924 3.849090 5.695640 5.253911 5.726883 3.447322 6.876374 2.180102 6.166031 2.158485 4.740755 1.096225 5.918433 8.915938 9.007917 6.418420 5.055814 6.196716 4.910372 7.210759 6.726778 2.497168 7.232340 2.484766 5.016110 0.000000 5.453087 5.715949 8.773374 7.170603 5.264639 3.848474 7.953053 3.412181 4.827307 3.456560 7.991022 6.171072 2.183352 4.749336 2.163850 5.912880 1.095786 10.214131 8.574887 7.440666 7.674714 9.009851 7.753920 8.596515 7.012043 7.242147 2.520578 5.025523 2.481251 6.874750 0.000000 5.595407 5.160180 2.128090 3.882184 6.199029 7.319543 2.916500 7.191283 5.836857 8.592781 2.684309 6.570179 8.404917 8.859054 9.640702 7.956649 9.545302 1.105054 3.414035 3.686155 4.295336 2.263982 3.725714 2.784697 3.744731 6.041883 8.614501 9.899458 10.650696 8.442534 10.503003 0.000000 5.829838 5.905940 2.174762 4.913055 6.990211 7.893959 3.840581 7.564973 6.261397 9.162308 2.841563 7.540654 8.607304 9.589212 10.044894 8.857844 9.789964 1.121042 2.805425 4.629117 5.605998 3.602191 4.526700 2.557119 3.670870 7.186285 8.668469 10.616159 11.057087 9.433226 10.651556 1.797942 0.000000 5.545224 5.848126 2.119746 4.686404 7.100936 8.039700 4.100294 7.605343 6.151859 9.402776 3.412848 7.735950 8.666616 9.893739 10.284221 9.145355 9.951363 1.105132 2.691779 4.080261 5.234940 3.727837 5.066389 3.689987 4.203754 7.358160 8.653971 10.969233 11.346528 9.761464 10.816377 1.784408 1.800446 0.000000 4.087246 5.339703 2.118373 4.682147 6.707840 7.258816 4.529431 6.442875 5.054282 8.641339 3.422931 7.712453 7.219262 9.455109 9.228650 9.031495 8.602332 2.672822 1.105727 3.847132 5.529940 4.740746 5.488235 3.987778 3.558270 7.673602 6.952355 10.527942 10.311700 9.857939 9.314557 3.670360 3.109443 2.429215 0.000000 4.260855 5.314979 2.181445 4.885073 6.513464 6.969768 4.328078 6.219213 5.023389 8.253393 2.849158 7.483763 6.934778 9.050629 8.798200 8.695295 8.214869 2.822945 1.119948 4.380645 5.888301 4.734211 5.026515 3.017346 2.798848 7.516576 6.725367 10.073518 9.832258 9.513132 8.903947 3.841739 2.710310 3.157453 1.797320 0.000000 2.550337 4.033589 2.113920 3.813876 5.336113 5.682446 3.837970 4.780679 3.500012 7.027834 2.704833 6.478704 5.496282 7.944953 7.522238 7.687878 6.862658 3.399261 1.103056 3.146429 4.833152 4.449676 4.632178 3.449433 2.303935 6.646964 5.255218 8.992580 8.596012 8.597932 7.566732 4.224257 3.826884 3.663629 1.786350 1.809868 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7631360 0.2252813 0.1834912</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= 219 220 220 220 220 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11325 NPrTT= 57744 LenC2= 10082 LenP2D= 32795.</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= 226 RedAO= T EigKep= 4.06D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37.</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">-803.825743974344</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.815933590430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009810383914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.032406520391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216472929961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.050527301688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018120781298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.150117930923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099590629234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.153788785856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003670854934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155483569487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001694783631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155650123583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166554095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155668168580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018044997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155767328515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099159935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155767282463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155767704319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000421856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155767809203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155767853571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155767856696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155767856811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155767856842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.155767856825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-804.155767857</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.006438849754e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.649591624870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.655431134465e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</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=  25651 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">7.22152274e-01 7.37019554e-01 5.29511262e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057123936 -0.054545172 -0.008554952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006298593 0.008286521 0.004161303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003435373 -0.012258752 0.017701141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000516191 -0.006193412 -0.009733677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004515200 -0.036525013 0.002119840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021961352 -0.000726784 -0.006159488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804357 0.006613456 0.005010454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009874541 0.034238807 -0.006928377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051235424 0.050699440 0.002974317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005973574 -0.001255199 0.001999771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002203191 0.003400345 -0.005479458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000163324 0.011089376 -0.001724568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011855967 -0.017902717 0.005616875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014240704 -0.009504849 0.005001202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008942227 0.020507444 -0.000076490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005185947 0.015001727 -0.003171846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007928159 -0.021656031 0.000348806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004528453 0.005551396 -0.016551897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005903108 0.004112783 -0.016881995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005099690 0.006448028 0.005187776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001096232 -0.003117332 0.001893695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000837487 -0.002589402 0.001024481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003951059 0.001107616 -0.000668716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003524634 0.000103654 0.000171172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003972344 0.001281306 -0.002252187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004121156 0.005370929 -0.001796398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002112763 -0.003632942 -0.000091009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005737357 0.003174325 0.001215456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004922197 -0.001132876 0.001541290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001949710 0.002532658 0.000273082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002813415 -0.001951356 0.001028720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062603 0.002931264 0.001345991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000421608 -0.005213895 0.009595286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001862859 -0.000920960 -0.001110478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004103857 -0.000844888 -0.000989422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002308084 -0.003594574 0.010779264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003790726 0.001115080 0.003181035</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057123936</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013132814</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169367939999</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169377364570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009424572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169374999483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002365087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169377777237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002777753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169377841360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169377853833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169377855073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169377855315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169377855356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-804.169377855</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.000981241235e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.631546155459e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646719318667e+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=335022718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174564 IEndB=      174564 NGot=   939524096 MDV=   610349807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349807 LenY=   610298290</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.744651 -14.042672 -13.978178 -10.005055 -9.953904 -9.929117 -9.928432 -9.926450 -9.925170 -9.922582 -9.922200 -9.920751 -9.920053 -9.913992 -9.911785 -9.911074 -9.903306 -9.895279 -9.892255 -0.953508 -0.885988 -0.823767 -0.802190 -0.757758 -0.732165 -0.691915 -0.684242 -0.665613 -0.630891 -0.624643 -0.594804 -0.574421 -0.559454 -0.540866 -0.526719 -0.502489 -0.474067 -0.460839 -0.453535 -0.437316 -0.425150 -0.418484 -0.409330 -0.400124 -0.397429 -0.392109 -0.378752 -0.370427 -0.368497 -0.362908 -0.350824 -0.345861 -0.337963 -0.332065 -0.328056 -0.319263 -0.316629 -0.310953 -0.307239 -0.302825 -0.295301 -0.287468 -0.271475 -0.235982 -0.229435 -0.213217 -0.188439 -0.149288 -0.102892 -0.051827 -0.017914 0.001757 0.058629 0.083430 0.087476 0.096699 0.097481 0.103192 0.107793 0.115084 0.117369 0.120902 0.124715 0.129276 0.131576 0.137680 0.141244 0.142464 0.154904 0.157406 0.169629 0.178606 0.182303 0.192670 0.194344 0.197008 0.199895 0.205231 0.208018 0.218803 0.222427 0.225114 0.238393 0.242763 0.246276 0.249489 0.259713 0.267194 0.274095 0.279978 0.287386 0.295250 0.297484 0.299216 0.302604 0.316281 0.323874 0.328704 0.330847 0.340325 0.344849 0.349909 0.354076 0.355613 0.359885 0.365285 0.369532 0.374235 0.380809 0.388761 0.392280 0.397160 0.403768 0.408594 0.413358 0.419759 0.427298 0.440870 0.443657 0.454683 0.466753 0.475470 0.487662 0.491766 0.510987 0.515574 0.535917 0.539775 0.565212 0.582619 0.587382 0.608124 0.610544 0.616961 0.623871 0.633284 0.667946 0.681017 0.694313 0.700586 0.727044 0.743741 0.754586 0.781539 0.800539 0.813149 0.828947 0.855751 0.873971 0.890457 0.903063 0.920358 0.936772 0.939818 0.957450 0.965950 0.971911 0.990057 0.993165 1.000375 1.003268 1.032825 1.049792 1.088693 1.095040 1.111246 1.118163 1.139040 1.145912 1.150961 1.161865 1.175156 1.184262 1.197028 1.198862 1.223831 1.241107 1.257816 1.282839 1.293861 1.365291 1.405477 1.428528 1.444078 1.478940 1.553631 1.747031 22.251865 22.480242 22.502049 22.525829 22.549666 22.574815 22.592539 22.609392 22.612264 22.631844 22.660592 22.668503 22.689557 22.715239 22.753092 22.816353 31.527838 31.541987 41.579390</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">29.117028 22.045054 22.050394 15.956172 15.952814 15.958172 15.953245 15.955031 15.955186 15.951331 15.956398 15.955513 15.956477 15.955245 15.948025 15.958695 15.957930 15.957319 15.957782 2.421094 2.038616 1.738907 1.568338 1.530582 1.524054 1.612243 1.608974 1.725212 1.549133 1.420415 1.642940 1.506013 1.472502 1.576319 1.499996 1.437441 1.359098 1.307505 1.344541 1.253628 1.179968 1.295019 1.275205 1.260042 1.153817 1.282812 1.485285 1.147394 1.466075 1.577496 1.382987 1.388941 1.252654 1.189015 1.281258 1.240703 1.454228 1.185027 1.500114 1.192345 1.249595 1.330698 1.428029 1.205182 1.328222 2.365552 1.649327 1.666710 1.596249 1.440462 1.696460 1.701998 1.795737 1.330393 1.221597 1.325871 1.275961 1.171961 1.268822 1.281903 1.226485 1.232559 1.279009 1.308934 1.211966 1.721617 1.580861 1.276445 1.441075 1.390445 1.584630 1.284288 1.165724 1.226527 1.371604 1.410443 1.187865 1.400700 1.394293 1.212586 1.523923 1.274346 1.378905 1.345880 1.454451 1.178137 1.437245 1.440331 1.723957 1.475068 1.359600 1.451194 1.907465 2.047204 1.531403 1.325497 1.397224 1.782520 1.502126 1.463183 1.510487 1.576143 1.489649 1.652844 2.041008 1.875087 1.888972 1.740283 1.819949 2.055221 2.421275 1.879886 2.056133 2.154953 2.122075 2.020165 2.477007 2.091057 2.200096 2.097908 1.919950 2.010938 2.045904 1.729651 2.223889 1.584419 2.423998 1.909972 2.587409 2.366006 2.160182 2.038315 2.176209 2.415575 2.148458 3.031718 2.339602 2.280103 2.590033 2.391211 2.688290 2.127881 2.492558 2.460257 2.587745 2.414895 2.652984 2.480528 2.591572 2.692229 2.803579 2.916483 2.975464 2.949391 2.834934 2.874856 2.957750 2.952236 2.862166 2.873297 2.908588 2.840340 2.642545 2.620191 2.858409 2.745900 2.714688 2.654229 2.712472 2.835098 2.659640 2.797108 2.964135 2.759456 2.985432 2.691394 2.782416 2.662825 2.780773 2.716682 3.139574 2.865964 2.869250 2.901671 3.939744 4.028084 5.209861 57.410322 57.407693 57.403835 57.404311 57.395535 57.406399 57.401824 57.404550 57.396839 57.400980 57.397871 57.384602 57.402069 57.394160 57.391324 57.388270 80.072954 80.072323 105.842065</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.000981241235D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3348.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T11:45:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.189627 -0.241902 -0.100089 -0.409369 0.345674 -0.167527 -0.354376 0.236441 0.019400 0.500402 -0.377849 -0.373100 -0.419950 -0.466941 -0.436229 -0.186856 -0.206094 -0.638770 -0.677182 0.256766 0.214727 0.210716 0.207982 0.204811 0.232418 0.251617 0.265530 0.244914 0.247329 0.222745 0.230070 0.223006 0.199273 0.227114 0.216239 0.193442 0.295243</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">-9.92912 -9.92843 -9.92645 -9.92517 -9.92258 -9.92220 -9.92075 -9.92005 -9.91399 -9.91178 -9.91107 -9.90331 -9.89528 -9.89225 -0.95351 -0.88599 -0.82377 -0.80219 -0.75776 -0.73216 -0.69191 -0.68424 -0.66561 -0.63089 -0.62464 -0.59480 -0.57442 -0.55945 -0.54087 -0.52672 -0.50249 -0.47407 -0.46084 -0.45353 -0.43732 -0.42515 -0.41848 -0.40933 -0.40012 -0.39743 -0.39211 -0.37875 -0.37043 -0.36850 -0.36291 -0.35082 -0.34586 -0.33796 -0.33207 -0.32806 -0.31926 -0.31663 -0.31095 -0.30724 -0.30282 -0.29530 -0.28747 -0.27147 -0.23598 -0.22943 -0.21322 -0.18844 -0.14929</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.10289 -0.05183 -0.01791 0.00176 0.05863 0.08343 0.08748 0.09670 0.09748 0.10319 0.10779 0.11508 0.11737 0.12090 0.12471 0.12928 0.13158 0.13768 0.14124 0.14246 0.15490 0.15741 0.16963 0.17861 0.18230 0.19267 0.19434 0.19701 0.19990 0.20523 0.20802 0.21880 0.22243 0.22511 0.23839 0.24276 0.24628 0.24949 0.25971 0.26719 0.27409 0.27998 0.28739 0.29525 0.29748 0.29922 0.30260 0.31628 0.32387 0.32870 0.33085 0.34033 0.34485 0.34991 0.35408 0.35561 0.35989 0.36528 0.36953 0.37423 0.38081 0.38876 0.39228 0.39716 0.40377 0.40859 0.41336 0.41976 0.42730 0.44087 0.44366 0.45468 0.46675 0.47547 0.48766 0.49177 0.51099 0.51557 0.53592 0.53977 0.56521 0.58262 0.58738 0.60812 0.61054 0.61696 0.62387 0.63328 0.66795 0.68102 0.69431 0.70059 0.72704 0.74374 0.75459 0.78154 0.80054 0.81315 0.82895 0.85575 0.87397 0.89046 0.90306 0.92036 0.93677 0.93982 0.95745 0.96595 0.97191 0.99006 0.99317 1.00038 1.00327 1.03282 1.04979 1.08869 1.09504 1.11125 1.11816 1.13904 1.14591 1.15096 1.16186 1.17516 1.18426 1.19703 1.19886 1.22383 1.24111 1.25782 1.28284 1.29386 1.36529 1.40548 1.42853 1.44408 1.47894 1.55363 1.74703 22.25186 22.48024 22.50205 22.52583 22.54967 22.57482 22.59254 22.60939 22.61226 22.63184 22.66059 22.66850 22.68956 22.71524 22.75309 22.81635 31.52784 31.54199 41.57939</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="226">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="226">-18.74465 -14.04267 -13.97818 -10.00506 -9.95390 -9.92912 -9.92843 -9.92645 -9.92517 -9.92258 -9.92220 -9.92075 -9.92005 -9.91399 -9.91178 -9.91107 -9.90331 -9.89528 -9.89225 -0.95351 -0.88599 -0.82377 -0.80219 -0.75776 -0.73216 -0.69191 -0.68424 -0.66561 -0.63089 -0.62464 -0.59480 -0.57442 -0.55945 -0.54087 -0.52672 -0.50249 -0.47407 -0.46084 -0.45353 -0.43732 -0.42515 -0.41848 -0.40933 -0.40012 -0.39743 -0.39211 -0.37875 -0.37043 -0.36850 -0.36291 -0.35082 -0.34586 -0.33796 -0.33207 -0.32806 -0.31926 -0.31663 -0.31095 -0.30724 -0.30282 -0.29530 -0.28747 -0.27147 -0.23598 -0.22943 -0.21322 -0.18844 -0.14929 -0.10289 -0.05183 -0.01791 0.00176 0.05863 0.08343 0.08748 0.09670 0.09748 0.10319 0.10779 0.11508 0.11737 0.12090 0.12471 0.12928 0.13158 0.13768 0.14124 0.14246 0.15490 0.15741 0.16963 0.17861 0.18230 0.19267 0.19434 0.19701 0.19990 0.20523 0.20802 0.21880 0.22243 0.22511 0.23839 0.24276 0.24628 0.24949 0.25971 0.26719 0.27409 0.27998 0.28739 0.29525 0.29748 0.29922 0.30260 0.31628 0.32387 0.32870 0.33085 0.34033 0.34485 0.34991 0.35408 0.35561 0.35989 0.36528 0.36953 0.37423 0.38081 0.38876 0.39228 0.39716 0.40377 0.40859 0.41336 0.41976 0.42730 0.44087 0.44366 0.45468 0.46675 0.47547 0.48766 0.49177 0.51099 0.51557 0.53592 0.53977 0.56521 0.58262 0.58738 0.60812 0.61054 0.61696 0.62387 0.63328 0.66795 0.68102 0.69431 0.70059 0.72704 0.74374 0.75459 0.78154 0.80054 0.81315 0.82895 0.85575 0.87397 0.89046 0.90306 0.92036 0.93677 0.93982 0.95745 0.96595 0.97191 0.99006 0.99317 1.00038 1.00327 1.03282 1.04979 1.08869 1.09504 1.11125 1.11816 1.13904 1.14591 1.15096 1.16186 1.17516 1.18426 1.19703 1.19886 1.22383 1.24111 1.25782 1.28284 1.29386 1.36529 1.40548 1.42853 1.44408 1.47894 1.55363 1.74703 22.25186 22.48024 22.50205 22.52583 22.54967 22.57482 22.59254 22.60939 22.61226 22.63184 22.66059 22.66850 22.68956 22.71524 22.75309 22.81635 31.52784 31.54199 41.57939</array>
                        <matrix cols="226"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">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   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.13251 0.85916 0.97327 0.86313 1.15313 1.18677 1.03489 0.30691 0.34046 0.37739 1.15920 0.83098 0.82008 0.73750 0.97525 0.96095 1.14084 0.10962 0.08056 0.41618 1.15936 0.83101 0.82967 0.71604 0.91600 0.89854 1.20286 0.08753 0.04365 0.40946 1.17430 0.81423 0.73285 0.65373 0.81122 0.92505 0.90610 0.09569 0.16276 0.12319 1.17432 0.81382 0.76405 0.30183 0.83619 0.95495 0.80637 -0.03991 -0.12258 0.18145 1.17420 0.81363 0.74405 0.52157 0.92756 0.92005 0.81479 0.00255 -0.00877 0.21962 1.17432 0.81417 0.72863 0.61474 0.89746 0.88443 0.87112 0.15994 0.15203 0.08629 1.17429 0.81377 0.74971 0.45397 0.89068 0.93763 0.79965 -0.06335 -0.19586 0.20592 1.17454 0.81386 0.78719 0.24359 0.89784 0.82817 0.75816 0.12726 0.17971 0.17763 1.17434 0.81383 0.75732 0.41950 0.91174 0.92585 0.77876 -0.30577 -0.12806 0.16711 1.17436 0.81421 0.73173 0.63219 0.84837 0.90414 0.87072 0.09611 0.13189 0.15336 1.17433 0.81413 0.74642 0.54457 0.90901 0.92100 0.79606 0.09887 0.10429 0.25399 1.17441 0.81402 0.75447 0.58385 0.90415 0.95351 0.74220 0.10665 0.16227 0.21196 1.17436 0.81406 0.74838 0.56065 0.92847 0.89985 0.78538 0.20892 0.08313 0.25596 1.17442 0.81401 0.75489 0.56478 0.93078 0.91279 0.75265 0.19397 0.09230 0.24063 1.17443 0.81414 0.75573 0.53099 0.89283 0.94132 0.75927 -0.02320 0.11160 0.23196 1.17442 0.81416 0.75597 0.51773 0.90309 0.93173 0.76461 0.02566 0.08138 0.23863 1.17430 0.81435 0.73474 0.68317 0.83789 0.90311 0.93138 0.13026 0.18526 0.22450 1.17430 0.81434 0.73338 0.69644 0.95819 0.79079 0.92519 0.24536 0.08907 0.20812 0.50265 0.22504 0.51467 0.26954 0.51314 0.28341 0.51293 0.27392 0.51300 0.29359 0.51541 0.25558 0.51403 0.24102 0.51219 0.22373 0.51440 0.24420 0.51440 0.24241 0.51546 0.26425 0.51502 0.25702 0.51527 0.26776 0.50858 0.30370 0.51341 0.26066 0.51349 0.27357 0.50993 0.30890 0.51008 0.21150</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.227626 -0.231154 -0.094141 -0.399114 0.329496 -0.129267 -0.383126 0.233581 0.012050 0.485377 -0.357075 -0.362690 -0.407481 -0.459178 -0.431212 -0.189070 -0.207376 -0.618943 -0.635172 0.272314 0.215790 0.203448 0.213150 0.193410 0.229012 0.244948 0.264076 0.241395 0.243191 0.220292 0.227959 0.216965 0.187714 0.225929 0.212940 0.181168 0.278417</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.53564201e-01 9.62273559e-01 4.93889594e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6612 2.4459 1.2553</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2121</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.1045 -105.0146 -116.8640</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.8846 0.4115 -3.6996</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5565 1.6464 -10.2030 -6.8846 0.4115 -3.6996</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">74.0430 7.0512 -16.0669 41.9434 -2.6531 18.1298 4.2643 0.4294 -0.8272 2.4735</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5547.8277 -1574.3146 -348.8226 48.6516 147.2541 20.2932 -10.0807 45.5716 17.3949 -1199.0865 -1110.6504 -368.5420 -2.1411 33.7211 14.4236</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-804.1693779</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.993E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.828E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.361574,1.2240813,-7.5856553,-5.1185646,0.3059562,-2.7505829</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H18N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6535642 0.9622736 0.4938896</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.17320047"
                        y3="-1.94023858"
                        z3="-0.73595279">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000176653 0.000187806 0.000060262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000022563 -0.000040539 0.000024460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005104 -0.000047420 -0.000126308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000021631 0.000008623 0.000019505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018838 0.000210209 -0.000038256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000130585 0.000015664 0.000035292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000045175 -0.000002134 -0.000020850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008170 -0.000207739 0.000053510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027402 -0.000143992 -0.000129258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010565 0.000003868 0.000003044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006943 0.000040680 0.000096622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000039618 -0.000045155 0.000011130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000020380 0.000074739 0.000013620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000074326 0.000032656 -0.000031943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000043996 -0.000064256 -0.000012987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012601 -0.000095030 -0.000010841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014690 0.000092733 -0.000013768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000048778 -0.000016039 0.000089021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000067770 0.000009824 0.000128514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000070192 -0.000029614 -0.000057993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000028461 -0.000014420 0.000023574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002302 0.000006608 0.000020657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000016501 0.000017702 -0.000032114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000021670 -0.000027664 0.000024234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000046927 0.000011420 0.000010329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000027902 -0.000045373 0.000008449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004699 0.000039229 -0.000001301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000047430 -0.000010139 -0.000014444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000037823 -0.000009071 -0.000009328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003584 -0.000018785 -0.000005020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003146 0.000022742 -0.000001832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000838 -0.000038010 0.000013542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000012104 0.000026659 -0.000074880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005308 0.000011700 0.000016864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007624 0.000022911 0.000010336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000022699 -0.000002672 -0.000097303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000044920 0.000022280 0.000015462</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.38306564"
                        y3="0.3174423"
                        z3="-0.62930682"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.22838498"
                        y3="-0.0780783"
                        z3="0.26535526"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.63497802"
                        y3="1.00411113"
                        z3="-0.98863192"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.84825272"
                        y3="0.95449855"
                        z3="-0.33988745"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.80238416"
                        y3="-0.07005178"
                        z3="-0.06609694"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.37246583"
                        y3="1.60124467"
                        z3="0.23437029"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.19691547"
                        y3="-1.34481587"
                        z3="-0.17467106"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.24232448"
                        y3="-1.10970317"
                        z3="-0.53986241"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.15901735"
                        y3="0.1615308"
                        z3="0.26119226"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.10464783"
                        y3="0.50148324"
                        z3="1.03902451"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25556306"
                        y3="2.28943624"
                        z3="-0.29197566"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.96843678"
                        y3="-2.48764661"
                        z3="0.0562915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.57231926"
                        y3="1.54174573"
                        z3="0.31133408"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.93972803"
                        y3="-1.02122668"
                        z3="0.49600766"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.63578126"
                        y3="2.55155187"
                        z3="0.03907179"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.35103688"
                        y3="-2.29881434"
                        z3="0.39392458"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.47024098"
                        y3="0.7085765"
                        z3="0.37195933"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.44067121"
                        y3="-1.52045057"
                        z3="0.50474321"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.3023258"
                        y3="0.25972791"
                        z3="-1.45971843"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.39967322"
                        y3="1.78781745"
                        z3="-1.73351533"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.10635577"
                        y3="2.34745"
                        z3="-0.12727781"/>
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                        id="a23"
                        x3="-1.65868461"
                        y3="2.13946792"
                        z3="0.88933105"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.44621338"
                        y3="0.91603578"
                        z3="2.01996668"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.38677118"
                        y3="-0.30744151"
                        z3="1.26770512"/>
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                        id="a26"
                        x3="0.57515215"
                        y3="3.12305339"
                        z3="-0.49240707"/>
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                        id="a27"
                        x3="1.54157285"
                        y3="-3.49316698"
                        z3="-0.01729312"/>
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                        id="a28"
                        x3="4.60746197"
                        y3="1.80174562"
                        z3="0.55842159"/>
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                        id="a29"
                        x3="5.00139179"
                        y3="-0.9330515"
                        z3="0.75589705"/>
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                        id="a30"
                        x3="2.95933678"
                        y3="3.59820372"
                        z3="0.07833237"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.97112174"
                        y3="-3.18328804"
                        z3="0.5781752"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.28153957"
                        y3="1.76418801"
                        z3="0.1050893"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.91681292"
                        y3="0.69084285"
                        z3="1.40006185"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.2237025"
                        y3="0.31363473"
                        z3="-0.33347134"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.22246776"
                        y3="-1.89445426"
                        z3="-0.1819503"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.76396992"
                        y3="-1.7574432"
                        z3="1.55049474"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.50677516"
                        y3="-2.06491904"
                        z3="0.28537005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.18399999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H18N2O/c1-17(2)10-5-11-18-14-9-4-7-12-6-3-8-13(15(12)14)16(18)19/h3-4,6-9H,5,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,16,7,15,14,13,12,11,4,10,8,5,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37O1NNCC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s4;s6;s1s2s8;s6;s3s7;s5;s8;s10;s10;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210070</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H18N2O)]</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="-1.1732"
                        y3="-1.94024"
                        z3="-0.73595"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.38307"
                        y3="0.31744"
                        z3="-0.62931"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.22839"
                        y3="-0.07808"
                        z3="0.26536"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.63498"
                        y3="1.00411"
                        z3="-0.98863"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.84825"
                        y3="0.9545"
                        z3="-0.33989"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.80238"
                        y3="-0.07005"
                        z3="-0.0661"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.37247"
                        y3="1.60125"
                        z3="0.23437"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.19692"
                        y3="-1.34482"
                        z3="-0.17467"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.24232"
                        y3="-1.1097"
                        z3="-0.53986"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.15902"
                        y3="0.16153"
                        z3="0.26119"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.10465"
                        y3="0.50148"
                        z3="1.03903"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25556"
                        y3="2.28944"
                        z3="-0.29198"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.96844"
                        y3="-2.48765"
                        z3="0.05629"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.57232"
                        y3="1.54175"
                        z3="0.31133"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.93973"
                        y3="-1.02123"
                        z3="0.49601"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.63578"
                        y3="2.55155"
                        z3="0.03907"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.35104"
                        y3="-2.29881"
                        z3="0.39393"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.47024"
                        y3="0.70858"
                        z3="0.37196"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.44067"
                        y3="-1.52045"
                        z3="0.50474"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.30233"
                        y3="0.25973"
                        z3="-1.45972"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.39967"
                        y3="1.78782"
                        z3="-1.73352"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.10636"
                        y3="2.34745"
                        z3="-0.12728"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.65869"
                        y3="2.13947"
                        z3="0.88933"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.44621"
                        y3="0.91604"
                        z3="2.01997"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.38677"
                        y3="-0.30744"
                        z3="1.26771"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.57515"
                        y3="3.12305"
                        z3="-0.49241"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.54157"
                        y3="-3.49317"
                        z3="-0.01729"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.60746"
                        y3="1.80175"
                        z3="0.55842"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.00139"
                        y3="-0.93305"
                        z3="0.7559"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.95934"
                        y3="3.5982"
                        z3="0.07833"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.97112"
                        y3="-3.18329"
                        z3="0.57818"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.28154"
                        y3="1.76419"
                        z3="0.10509"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.91681"
                        y3="0.69084"
                        z3="1.40006"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.2237"
                        y3="0.31364"
                        z3="-0.33347"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.22247"
                        y3="-1.89445"
                        z3="-0.18195"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.76397"
                        y3="-1.75744"
                        z3="1.5505"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.50678"
                        y3="-2.06492"
                        z3="0.28537"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
               </bondArray>
               <formula concise="C 16 H 18 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.18399999999986</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/C16H18N2O/c1-17(2)10-5-11-18-14-9-4-7-12-6-3-8-13(15(12)14)16(18)19/h3-4,6-9H,5,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,16,7,15,14,13,12,11,4,10,8,5,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37O1NNCC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s4;s6;s1s2s8;s6;s3s7;s5;s8;s10;s10;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/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-11588.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=000210070-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210070</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 14.0030740 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 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="37">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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">0.000226 0.000062 0.024812 0.010041</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.618063e-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">1380.5593057355</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.1732"
                                 y3="-1.940239"
                                 z3="-0.735953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.383066"
                                 y3="0.317442"
                                 z3="-0.629307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.228385"
                                 y3="-0.078078"
                                 z3="0.265355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.634978"
                                 y3="1.004111"
                                 z3="-0.988632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.848253"
                                 y3="0.954499"
                                 z3="-0.339887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.802384"
                                 y3="-0.070052"
                                 z3="-0.066097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.372466"
                                 y3="1.601245"
                                 z3="0.23437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.196915"
                                 y3="-1.344816"
                                 z3="-0.174671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.242324"
                                 y3="-1.109703"
                                 z3="-0.539862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.159017"
                                 y3="0.161531"
                                 z3="0.261192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.104648"
                                 y3="0.501483"
                                 z3="1.039025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.255563"
                                 y3="2.289436"
                                 z3="-0.291976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.968437"
                                 y3="-2.487647"
                                 z3="0.056292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.572319"
                                 y3="1.541746"
                                 z3="0.311334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.939728"
                                 y3="-1.021227"
                                 z3="0.496008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.635781"
                                 y3="2.551552"
                                 z3="0.039072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.351037"
                                 y3="-2.298814"
                                 z3="0.393925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.470241"
                                 y3="0.708577"
                                 z3="0.371959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.440671"
                                 y3="-1.520451"
                                 z3="0.504743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.302326"
                                 y3="0.259728"
                                 z3="-1.459718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.399673"
                                 y3="1.787817"
                                 z3="-1.733515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.106356"
                                 y3="2.34745"
                                 z3="-0.127278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.658685"
                                 y3="2.139468"
                                 z3="0.889331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.446213"
                                 y3="0.916036"
                                 z3="2.019967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.386771"
                                 y3="-0.307442"
                                 z3="1.267705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.575152"
                                 y3="3.123053"
                                 z3="-0.492407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.541573"
                                 y3="-3.493167"
                                 z3="-0.017293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.607462"
                                 y3="1.801746"
                                 z3="0.558422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.001392"
                                 y3="-0.933051"
                                 z3="0.755897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.959337"
                                 y3="3.598204"
                                 z3="0.078332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.971122"
                                 y3="-3.183288"
                                 z3="0.578175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.28154"
                                 y3="1.764188"
                                 z3="0.105089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.916813"
                                 y3="0.690843"
                                 z3="1.400062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.223702"
                                 y3="0.313635"
                                 z3="-0.333471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.222468"
                                 y3="-1.894454"
                                 z3="-0.18195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.76397"
                                 y3="-1.757443"
                                 z3="1.550495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.506775"
                                 y3="-2.064919"
                                 z3="0.28537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N2O/c1-17(2)10-5-11-18-14-9-4-7-12-6-3-8-13(15(12)14)16(18)19/h3-4,6-9H,5,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,16,7,15,14,13,12,11,4,10,8,5,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37O1NNCC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s4;s6;s1s2s8;s6;s3s7;s5;s8;s10;s10;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.394328 0.000000 3.715430 3.967787 0.000000 2.991034 1.472383 3.077235 0.000000 3.552837 1.416246 5.215821 2.567054 0.000000 3.577766 2.289880 6.039876 3.717574 1.426545 0.000000 3.862884 2.520278 2.503102 1.547964 3.334829 4.506982 0.000000 2.507391 2.337977 5.588571 3.768237 2.331461 1.415417 4.646189 0.000000 1.262843 1.436855 4.195391 2.570815 2.343134 2.342255 3.533579 1.503347 0.000000 4.917300 3.655632 7.391288 5.025375 2.515894 1.414638 5.715838 2.511753 3.718446 0.000000 3.583719 3.197532 1.482309 2.554204 4.210944 5.062303 1.546944 4.835837 3.644407 6.320925 0.000000 4.897566 2.586051 5.999119 3.239231 1.396515 2.432533 3.730046 3.636618 3.722803 2.908111 4.896915 0.000000 3.285908 3.723995 6.652092 5.125314 3.641447 2.426380 5.966087 1.398089 2.672376 2.911633 5.969661 4.842520 0.000000 5.978376 4.246033 7.967241 5.393969 2.861727 2.423431 5.945581 3.769746 4.722946 1.441640 6.796585 2.508063 4.344363 0.000000 5.338946 4.663144 8.225619 6.114205 3.762902 2.406021 6.840293 2.842102 4.309340 1.436511 7.227499 4.334299 2.495942 2.595751 0.000000 5.940134 3.814632 7.354110 4.657267 2.426818 2.752893 5.101349 4.159051 4.692914 2.456688 6.176991 1.443364 5.083224 1.403901 3.830642 0.000000 4.676956 4.672828 7.899104 6.138495 4.169707 2.752694 6.927799 2.423562 3.898485 2.471394 7.066377 5.090531 1.435701 3.847816 1.410392 4.915645 0.000000 5.168003 5.199507 1.473905 4.080170 6.363220 7.327294 3.226763 6.997585 5.609695 8.647290 2.466555 6.940920 8.102433 9.081065 9.568444 8.319553 9.319862 0.000000 3.520215 4.596529 1.477434 4.059002 5.900127 6.434691 3.754405 5.681094 4.345806 7.787403 2.481659 6.899064 6.497172 8.580354 8.395260 8.177667 7.831273 2.458905 0.000000 2.576551 2.092002 2.607622 1.105161 3.415095 4.347365 2.162064 4.058398 2.639145 5.726905 2.635504 4.259332 5.299601 6.268305 6.665504 5.646568 6.476314 3.686759 3.405975 0.000000 3.865853 2.101135 3.934292 1.106533 2.773047 4.060188 2.203113 4.357253 3.340642 5.235009 3.499796 3.062668 5.729500 5.381697 6.432006 4.473281 6.617839 4.708217 5.020170 1.795774 0.000000 4.742558 3.433551 2.701166 2.170586 4.198148 5.472092 1.107342 5.670381 4.508305 6.647108 2.183543 4.365413 7.011803 6.741383 7.834780 5.748171 7.972286 2.919434 4.140109 2.603929 2.409555 0.000000 4.418286 2.693185 3.451118 2.194617 3.033128 4.215901 1.108215 4.628908 3.821751 5.245669 2.190026 3.148145 5.938027 5.296674 6.441034 4.397180 6.711266 4.104032 4.613281 3.076642 2.658960 1.781152 0.000000 4.573838 4.093878 2.163035 3.512833 4.900289 5.733394 2.193354 5.611286 4.573975 6.876891 1.118377 5.416457 6.690255 7.250568 7.786370 6.602235 7.692976 2.618331 3.036663 3.721213 4.363136 2.602904 2.443436 0.000000 2.855420 2.829129 2.109231 2.715957 3.826516 4.402772 2.170500 3.999925 2.917117 5.655861 1.105442 4.737402 5.018830 6.312281 6.413236 5.908419 6.136081 3.367854 2.504398 2.787050 3.791015 3.084191 2.580822 1.784717 0.000000 5.362180 2.967891 5.821977 3.101746 2.190998 3.447283 3.395962 4.522101 4.311234 4.001860 4.770623 1.094554 5.807088 3.482749 5.428848 2.203469 6.155304 6.566856 6.907599 4.173033 2.687590 3.779997 2.804758 5.230136 4.862024 0.000000 3.209057 4.312718 6.710822 5.591018 4.512925 3.433383 6.429313 2.181506 3.022626 4.006307 6.217749 5.796184 1.094851 5.438959 3.482113 6.143215 2.206749 8.183624 6.320710 5.562407 6.283720 7.465129 6.541422 6.962005 5.218424 6.703288 0.000000 7.006705 5.340340 9.038353 6.480560 3.956822 3.429594 6.990322 4.697883 5.762221 2.208312 7.835707 3.492312 5.061174 1.095524 2.901541 2.172432 4.291882 10.138535 9.638910 7.361785 6.429529 7.763438 6.283960 8.232999 7.339690 4.371455 6.145505 0.000000 6.431612 5.698676 9.282262 7.130034 4.691711 3.413809 7.814629 3.938217 5.404327 2.199361 8.236864 5.051108 3.479229 2.892146 1.096562 4.272284 2.172557 10.606481 9.463650 7.725022 7.387417 8.790749 7.335857 8.739509 7.432246 6.132034 4.372913 2.770071 0.000000 6.958108 4.736645 8.075480 5.382886 3.408923 3.849091 5.695640 5.253912 5.726883 3.447322 6.876374 2.180103 6.166032 2.158485 4.740755 1.096225 5.918433 8.915938 9.007917 6.418420 5.055814 6.196716 4.910372 7.210759 6.726779 2.497168 7.232340 2.484766 5.016110 0.000000 5.453086 5.715949 8.773375 7.170603 5.264640 3.848474 7.953054 3.412181 4.827307 3.456560 7.991023 6.171072 2.183352 4.749336 2.163850 5.912881 1.095786 10.214131 8.574887 7.440666 7.674714 9.009851 7.753920 8.596516 7.012043 7.242147 2.520578 5.025523 2.481251 6.874750 0.000000 5.595408 5.160180 2.128089 3.882185 6.199029 7.319544 2.916501 7.191283 5.836858 8.592781 2.684310 6.570180 8.404918 8.859054 9.640702 7.956650 9.545302 1.105053 3.414035 3.686155 4.295336 2.263982 3.725715 2.784698 3.744732 6.041884 8.614501 9.899459 10.650697 8.442534 10.503004 0.000000 5.829838 5.905940 2.174762 4.913055 6.990211 7.893959 3.840581 7.564973 6.261397 9.162308 2.841562 7.540654 8.607304 9.589212 10.044894 8.857844 9.789964 1.121043 2.805426 4.629116 5.605998 3.602191 4.526700 2.557119 3.670870 7.186285 8.668469 10.616159 11.057087 9.433226 10.651556 1.797942 0.000000 5.545224 5.848125 2.119746 4.686404 7.100936 8.039699 4.100293 7.605342 6.151859 9.402775 3.412848 7.735950 8.666616 9.893738 10.284221 9.145354 9.951363 1.105131 2.691779 4.080261 5.234939 3.727837 5.066388 3.689987 4.203753 7.358159 8.653971 10.969232 11.346527 9.761464 10.816377 1.784407 1.800445 0.000000 4.087247 5.339703 2.118373 4.682147 6.707841 7.258816 4.529431 6.442875 5.054282 8.641339 3.422931 7.712453 7.219263 9.455109 9.228650 9.031495 8.602333 2.672822 1.105727 3.847131 5.529940 4.740746 5.488235 3.987778 3.558270 7.673601 6.952355 10.527942 10.311700 9.857940 9.314557 3.670360 3.109443 2.429215 0.000000 4.260855 5.314979 2.181445 4.885073 6.513465 6.969768 4.328078 6.219213 5.023389 8.253392 2.849157 7.483763 6.934778 9.050629 8.798200 8.695295 8.214869 2.822945 1.119949 4.380645 5.888301 4.734211 5.026515 3.017346 2.798848 7.516576 6.725368 10.073518 9.832258 9.513132 8.903947 3.841739 2.710310 3.157453 1.797320 0.000000 2.550337 4.033588 2.113920 3.813876 5.336113 5.682446 3.837970 4.780678 3.500012 7.027834 2.704833 6.478704 5.496283 7.944953 7.522238 7.687878 6.862658 3.399261 1.103056 3.146429 4.833151 4.449676 4.632178 3.449433 2.303935 6.646963 5.255218 8.992580 8.596012 8.597932 7.566732 4.224258 3.826885 3.663629 1.786351 1.809868 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H18N2O</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="0.892218"
                                 y3="-1.948376"
                                 z3="0.824915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.163325"
                                 y3="0.326277"
                                 z3="0.659158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.011909"
                                 y3="-0.186426"
                                 z3="-0.158691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.426346"
                                 y3="0.987634"
                                 z3="1.026985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.045727"
                                 y3="0.988826"
                                 z3="0.335162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.021425"
                                 y3="-0.016161"
                                 z3="0.064894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.200256"
                                 y3="1.540468"
                                 z3="-0.194339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.451451"
                                 y3="-1.303629"
                                 z3="0.209669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.013098"
                                 y3="-1.098294"
                                 z3="0.595714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.365672"
                                 y3="0.24359"
                                 z3="-0.291101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.917268"
                                 y3="0.4060"
                                 z3="-0.963697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.417118"
                                 y3="2.332564"
                                 z3="0.253362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.248463"
                                 y3="-2.430666"
                                 z3="-0.012169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.74183"
                                 y3="1.632691"
                                 z3="-0.376142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.172845"
                                 y3="-0.923194"
                                 z3="-0.516158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.784074"
                                 y3="2.623364"
                                 z3="-0.107421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.619601"
                                 y3="-2.213183"
                                 z3="-0.378114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.27556"
                                 y3="0.565612"
                                 z3="-0.2588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.190538"
                                 y3="-1.638378"
                                 z3="-0.365422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.065754"
                                 y3="0.236065"
                                 z3="1.524662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.198741"
                                 y3="1.792187"
                                 z3="1.751764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.947025"
                                 y3="2.274731"
                                 z3="0.165381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.512233"
                                 y3="2.083432"
                                 z3="-0.872539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.286485"
                                 y3="0.7915"
                                 z3="-1.946466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.182562"
                                 y3="-0.388648"
                                 z3="-1.188959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.718725"
                                 y3="3.15228"
                                 z3="0.449224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.849363"
                                 y3="-3.445145"
                                 z3="0.089071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.76539"
                                 y3="1.914193"
                                 z3="-0.646797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.227182"
                                 y3="-0.8130"
                                 z3="-0.796654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.079437"
                                 y3="3.67699"
                                 z3="-0.173326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.259307"
                                 y3="-3.084953"
                                 z3="-0.55571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.10992"
                                 y3="1.630964"
                                 z3="-0.016458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.739251"
                                 y3="0.515388"
                                 z3="-1.278214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.006113"
                                 y3="0.165858"
                                 z3="0.4677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.950285"
                                 y3="-2.018317"
                                 z3="0.342435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.525592"
                                 y3="-1.904923"
                                 z3="-1.400303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.239073"
                                 y3="-2.153998"
                                 z3="-0.151923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H18N2O/c1-17(2)10-5-11-18-14-9-4-7-12-6-3-8-13(15(12)14)16(18)19/h3-4,6-9H,5,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,17,16,7,15,14,13,12,11,4,10,8,5,6,9,3,2,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37O1NNCC3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s4;s6;s1s2s8;s6;s3s7;s5;s8;s10;s10;s12s14;s13s15;s3;s3;s4;s4;s7;s7;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7631358 0.2252813 0.1834912</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= 11325 NPrTT= 57744 LenC2= 10082 LenP2D= 32795.</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= 226 RedAO= T EigKep= 4.06D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37.</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">-803.846731505503</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.943254008886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096522503382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.992885343681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049631334796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.573484590371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.419400753311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.136174247346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.562689656975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.160392085822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024217838476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.168486880085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008094794263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169192058096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000705178011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169237262177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045204080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169241988472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004726295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169362106532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120118061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169362364875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169362355053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169362523222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169362564986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169362565940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169362566012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169362566007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.169362565983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-804.169362566</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.000982365873e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.631546490374e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646719585485e+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=335023094.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174940 IEndB=      174940 NGot=   939524096 MDV=   610349431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   610349431 LenY=   610297914</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=  25651 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523496 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=334859081.</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= 25651 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 6.74D+02 1.80D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.63D+02 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 9.93D-01 9.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.29D-04 1.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.92D-08 1.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 5.11D-12 2.99D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.77D-15 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 529 with 114 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 193.71 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">250.546 -6.426 224.111 23.769 0.191 106.482</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">477.999 -53.631 520.418 80.113 -11.555 182.130</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">PT3015.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T11:58:21.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.74465 -14.04267 -13.97818 -10.00505 -9.95390 -9.92912 -9.92843 -9.92645 -9.92516 -9.92257 -9.92219 -9.92075 -9.92005 -9.91399 -9.91178 -9.91107 -9.90331 -9.89528 -9.89226 -0.95350 -0.88598 -0.82377 -0.80219 -0.75775 -0.73216 -0.69191 -0.68424 -0.66561 -0.63089 -0.62465 -0.59480 -0.57442 -0.55945 -0.54086 -0.52672 -0.50249 -0.47406 -0.46084 -0.45353 -0.43731 -0.42515 -0.41848 -0.40933 -0.40012 -0.39743 -0.39211 -0.37875 -0.37043 -0.36849 -0.36291 -0.35082 -0.34586 -0.33796 -0.33207 -0.32806 -0.31926 -0.31663 -0.31095 -0.30724 -0.30282 -0.29530 -0.28747 -0.27147 -0.23598 -0.22943 -0.21322 -0.18844 -0.14929</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.10289 -0.05182 -0.01791 0.00176 0.05863 0.08343 0.08748 0.09671 0.09749 0.10320 0.10780 0.11509 0.11737 0.12090 0.12472 0.12929 0.13158 0.13768 0.14125 0.14247 0.15491 0.15741 0.16963 0.17861 0.18231 0.19267 0.19435 0.19701 0.19990 0.20523 0.20803 0.21881 0.22244 0.22512 0.23840 0.24278 0.24629 0.24951 0.25972 0.26722 0.27410 0.27998 0.28740 0.29526 0.29749 0.29922 0.30262 0.31628 0.32389 0.32872 0.33086 0.34033 0.34486 0.34991 0.35408 0.35563 0.35988 0.36529 0.36954 0.37424 0.38082 0.38877 0.39228 0.39717 0.40377 0.40860 0.41336 0.41977 0.42730 0.44088 0.44367 0.45469 0.46675 0.47547 0.48767 0.49178 0.51100 0.51559 0.53593 0.53979 0.56523 0.58262 0.58739 0.60813 0.61054 0.61698 0.62388 0.63329 0.66795 0.68103 0.69432 0.70059 0.72705 0.74373 0.75458 0.78154 0.80055 0.81314 0.82895 0.85576 0.87398 0.89046 0.90307 0.92036 0.93677 0.93983 0.95745 0.96595 0.97191 0.99008 0.99316 1.00038 1.00327 1.03283 1.04979 1.08870 1.09505 1.11126 1.11816 1.13904 1.14593 1.15099 1.16187 1.17516 1.18428 1.19704 1.19886 1.22383 1.24111 1.25781 1.28285 1.29386 1.36529 1.40548 1.42853 1.44408 1.47894 1.55365 1.74704 22.25187 22.48025 22.50205 22.52583 22.54966 22.57482 22.59254 22.60940 22.61226 22.63184 22.66060 22.66850 22.68956 22.71524 22.75310 22.81636 31.52783 31.54199 41.57939</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.227642 -0.231227 -0.094147 -0.399247 0.329575 -0.129203 -0.382978 0.233643 0.012086 0.485384 -0.357070 -0.362736 -0.407499 -0.459219 -0.431209 -0.189085 -0.207406 -0.618982 -0.635174 0.272344 0.215809 0.203414 0.213127 0.193398 0.229001 0.244955 0.264064 0.241406 0.243192 0.220292 0.227969 0.216972 0.187720 0.225941 0.212942 0.181168 0.278423</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 N 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">-0.227642 -0.231227 -0.094147 0.088906 0.329575 -0.129203 0.033563 0.233643 0.012086 0.485384 0.065329 -0.117782 -0.143436 -0.217813 -0.188017 0.031207 0.020562 0.011651 0.037360</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.19422275e-01 9.68475978e-01 -5.24546361e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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               <property>
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