<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.5101"
                        y3="-0.9574"
                        z3="-1.4428"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.5200"
                        y3="0.9195"
                        z3="0.9440"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.2264"
                        y3="1.4033"
                        z3="-0.8458"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.3762"
                        y3="-1.4870"
                        z3="-0.1234"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.6961"
                        y3="-0.9721"
                        z3="-0.6246"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6016"
                        y3="-0.6607"
                        z3="0.8609"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0462"
                        y3="0.8627"
                        z3="0.8677"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.1887"
                        y3="0.3903"
                        z3="-0.2511"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.8837"
                        y3="-0.8165"
                        z3="0.6238"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4093"
                        y3="1.7718"
                        z3="-0.2534"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.7064"
                        y3="-1.9450"
                        z3="-1.1206"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5643"
                        y3="0.2406"
                        z3="0.0112"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.0430"
                        y3="1.4777"
                        z3="-0.4165"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.0198"
                        y3="2.2530"
                        z3="1.2700"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.6396"
                        y3="-1.9476"
                        z3="0.9532"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9200"
                        y3="0.1967"
                        z3="-0.2549"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.0945"
                        y3="2.1865"
                        z3="-0.9492"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0149"
                        y3="-1.9939"
                        z3="0.6808"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6881"
                        y3="-0.9217"
                        z3="0.0707"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.2369"
                        y3="-2.5541"
                        z3="-0.0087"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.8207"
                        y3="-1.0585"
                        z3="1.8622"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.6535"
                        y3="1.2565"
                        z3="1.8189"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.0869"
                        y3="1.0682"
                        z3="-1.1079"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.2633"
                        y3="0.3267"
                        z3="-0.0369"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.5398"
                        y3="2.8280"
                        z3="0.0090"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.8985"
                        y3="1.6134"
                        z3="-1.2200"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.2626"
                        y3="-1.5263"
                        z3="-1.9658"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.2493"
                        y3="-2.8828"
                        z3="-1.4552"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.4213"
                        y3="-2.1884"
                        z3="-0.3279"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.8503"
                        y3="2.9755"
                        z3="0.4646"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.5474"
                        y3="2.6331"
                        z3="2.1825"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0966"
                        y3="2.2172"
                        z3="1.4700"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.1624"
                        y3="-2.8019"
                        z3="1.4266"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.1508"
                        y3="3.1699"
                        z3="-1.3943"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.1469"
                        y3="1.6771"
                        z3="-1.1604"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.5776"
                        y3="-2.8854"
                        z3="0.9493"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.7515"
                        y3="-0.9669"
                        z3="-0.1348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" 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/c1-16-8-18(2)12-6-9-7-17-11-5-3-4-10(13(9)11)14(12)15(16)19-16/h3-5,7,12,14-15,17H,6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,15,19,10,17,8,13,9,16,7,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,13.3/rA:37ONNCCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s6;s2s5;s6;s7;s5;s9;s10s12;s2;s9;s3s12;s3s13;s15;s16s18;s4;s6;s7;s8;s8;s10;s10;s11;s11;s11;s14;s14;s14;s15;s17;s3;s18;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-25421.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=000133945.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000133945</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="41">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 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">4 5 7 8 14 16 17 35 5 6 20 8 11 7 9 21 10 22 23 24 12 15 13 25 26 27 28 29 13 16 17 30 31 32 18 33 19 34 19 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.428 1.4409 1.4769 1.4682 1.4609 1.378 1.3803 1.0106 1.5028 1.5005 1.0822 1.4961 1.4877 1.587 1.5122 1.0995 1.5776 1.1018 1.0973 1.0976 1.3986 1.3997 1.4907 1.0961 1.0949 1.095 1.0956 1.0949 1.4089 1.3823 1.3754 1.0952 1.0956 1.0958 1.4028 1.087 1.3953 1.0809 1.4054 1.0879 1.084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">7 7 8 16 16 17 1 1 5 5 6 1 1 4 4 8 4 4 4 7 7 9 2 2 2 6 6 10 2 2 2 5 5 23 6 6 12 7 7 7 13 13 25 5 5 5 27 27 28 9 9 13 10 10 12 2 2 2 30 30 31 9 9 18 3 3 12 3 3 13 15 15 19 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">8 14 14 17 35 35 6 20 6 20 20 8 11 8 11 11 7 9 21 9 21 21 6 10 22 10 22 22 5 23 24 23 24 24 12 15 15 13 25 26 25 26 26 27 28 29 28 29 29 13 16 16 12 17 17 30 31 32 31 32 32 18 33 33 12 19 19 13 34 34 19 36 36 18 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">113.4911 112.8323 110.7834 110.2803 124.9774 124.7423 116.7598 118.4026 118.9129 119.0924 114.0162 113.7956 112.1055 121.1934 118.919 117.0751 112.7556 110.3319 107.1746 112.0094 106.7134 107.533 108.4644 114.6715 107.2964 115.9134 104.2962 105.2856 112.4263 111.7571 107.9363 109.7009 108.5611 106.2015 117.9569 125.2256 116.812 110.9382 109.699 111.3227 109.4075 108.0689 107.3112 110.6237 112.2258 110.3298 107.6671 108.1913 107.6529 128.0667 122.5211 109.4104 120.0311 133.2738 106.6898 112.6511 110.7948 110.3092 108.4756 107.9304 106.4411 120.692 120.0319 119.276 105.8319 132.8056 121.3625 107.7874 120.2885 131.9239 121.9216 119.0931 118.9853 116.6887 121.9522 121.359</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="119">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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 17 17 35 35 16 16 35 35 6 6 20 20 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 11 11 11 1 1 1 4 4 4 8 8 8 4 4 4 9 9 9 21 21 21 4 4 7 7 21 21 2 2 2 6 6 6 22 22 22 6 6 15 15 6 6 12 12 7 7 25 25 26 26 9 9 16 16 9 9 13 13 10 10 12 12 9 9 33 33 3 3 12 12 15 15 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">6 10 22 6 10 22 5 23 24 5 23 24 30 31 32 30 31 32 12 19 12 19 13 34 13 34 8 11 8 11 7 9 21 7 9 21 7 9 21 2 23 24 2 23 24 2 23 24 27 28 29 27 28 29 27 28 29 2 10 22 2 10 22 2 10 22 12 15 12 15 12 15 13 25 26 13 25 26 13 25 26 13 16 13 16 18 33 18 33 12 17 12 17 12 17 10 17 10 17 3 19 3 19 3 34 3 34 19 36 19 36 18 37 18 37 16 37 16 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-66.4088 64.9208 -178.5347 166.5216 -62.1488 54.3957 51.4294 -72.4452 171.1347 179.5635 55.689 -60.7311 68.1535 -53.5681 -171.1727 -60.3374 177.9411 60.3364 0.0056 179.9687 -179.909 0.054 0.0834 -179.7666 179.9983 0.1483 5.2485 -155.2065 152.3254 -8.1297 47.858 -78.2152 164.9906 -19.5812 -145.6543 97.5514 -168.252 65.6748 -51.1195 -85.2344 39.7749 155.4241 -19.4512 105.5581 -138.7928 141.3486 -93.6421 22.0071 -79.5913 40.6788 160.7281 -144.1753 -23.9052 96.1441 54.5723 174.8424 -65.1083 48.2377 -82.4166 162.3519 173.4041 42.7497 -72.4817 -69.1674 160.1783 44.9468 105.204 -73.9127 -21.2878 159.5956 -138.2246 42.6587 -170.1784 68.8317 -49.7908 -42.5404 -163.5303 77.8472 72.1295 -48.8603 -167.4828 0.7936 -179.7447 179.9851 -0.5532 179.5304 -0.5641 0.4047 -179.6898 21.7244 -159.2334 142.886 -38.0717 -100.5759 78.4663 -1.0666 179.6613 179.4146 0.1426 -179.6419 0.3899 -0.0912 179.9405 -179.2701 0.5558 -0.1357 179.6902 -0.1003 179.9 179.9934 -0.0062 179.9844 -0.0404 -0.0572 179.918 -0.082 179.9426 179.9176 -0.0577</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</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= 10454 LenP2D= 34753.</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= 4.01D-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 8 out of a maximum of 222</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">0.00233 0.00634 0.00864 0.00885 0.01081 0.01428 0.01483 0.01550 0.01653 0.01818 0.01973 0.02035 0.02057 0.02075 0.02092 0.02116 0.02130 0.02236 0.02358 0.02420 0.03216 0.03371 0.03867 0.04304 0.04612 0.04904 0.05294 0.05762 0.05893 0.05941 0.05971 0.05982 0.06409 0.07005 0.07557 0.07754 0.08898 0.09473 0.09872 0.11159 0.13244 0.13790 0.15148 0.15936 0.15977 0.15999 0.15999 0.16000 0.16000 0.16002 0.16019 0.16040 0.16070 0.16235 0.17078 0.17793 0.18448 0.19649 0.20695 0.22140 0.23187 0.23458 0.24360 0.24654 0.24716 0.24858 0.25312 0.27530 0.28918 0.30480 0.31564 0.32447 0.33134 0.33499 0.33748 0.33853 0.33973 0.34026 0.34151 0.34162 0.34179 0.34199 0.34226 0.34255 0.34395 0.34496 0.35062 0.35135 0.35224 0.35543 0.35700 0.35753 0.35953 0.36390 0.37722 0.40858 0.41568 0.44260 0.44704 0.45349 0.45939 0.46534 0.46867 0.49479 0.51670</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.15896796D-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">0.00098596 0.00000157 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000158 0.00000050 0.00000050</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="236">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 R40 R41 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 A70 A71 A72 A73 A74 A75 A76 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="236">2.86414 2.89460 2.80678 2.79674 2.78265 2.64802 2.67776 1.92216 2.83169 2.88411 2.07941 2.88958 2.86575 2.96652 2.88356 2.09833 2.98179 2.09573 2.11725 2.09397 2.66547 2.66239 2.85020 2.09141 2.08963 2.09037 2.08480 2.09066 2.71801 2.69808 2.63206 2.11315 2.08756 2.09084 2.70281 2.07326 2.67284 2.05749 2.67293 2.07153 2.07034 2.02400 2.00257 1.95394 1.90958 2.19450 2.17907 2.05355 1.96272 2.11316 2.05965 2.00868 1.98547 1.98696 2.07375 2.10773 2.02871 1.95329 1.95987 1.83023 1.95872 1.84451 1.90843 1.88415 2.00216 1.85318 2.00575 1.84446 1.86128 1.98285 1.96917 1.87393 1.87796 1.89778 1.85715 2.03602 2.20422 2.04294 1.91224 1.90576 1.89523 1.94856 1.91468 1.88649 1.93479 1.92831 1.93278 1.88479 1.88545 1.89626 2.23370 2.14001 1.90933 2.07436 2.35545 1.85293 1.99223 1.91290 1.91173 1.88478 1.87523 1.88374 2.10389 2.10180 2.07746 1.84832 2.33203 2.10283 1.90460 2.10179 2.27676 2.13751 2.07303 2.07262 2.03909 2.13804 2.10604 -1.12905 1.13202 -3.10029 2.83252 -1.18960 0.86128 0.79766 -1.34590 2.89666 3.14129 0.99772 -1.04290 1.27548 -0.84090 -2.90450 -1.07845 3.08836 1.02476 0.00199 -3.13533 3.13564 -0.00168 -0.00490 -3.13767 -3.13864 0.01177 0.07529 -2.65022 2.72470 -0.00081 0.84081 -1.38050 2.83212 -0.40266 -2.62397 1.58865 -3.06550 0.99637 -1.07419 -1.41759 0.77536 2.78014 -0.23782 1.95513 -2.32327 2.50619 -1.58405 0.42073 -1.43630 0.65250 2.75434 -2.62499 -0.53619 1.56565 0.92246 3.01126 -1.17008 0.87782 -1.38124 2.85489 3.09975 0.84069 -1.20636 -1.10466 2.91947 0.87241 1.82104 -1.32466 -0.39736 2.74011 -2.43822 0.69925 -3.05828 1.08585 -0.96734 -0.85887 -2.99792 1.23208 1.17863 -0.96042 -3.01361 0.00901 3.13040 -3.12885 -0.00746 3.14106 -0.00996 -0.00466 3.12750 0.46083 -2.71768 2.57420 -0.60431 -1.61816 1.48651 -0.04969 3.11910 3.10995 -0.00445 -3.12319 0.01481 0.00152 3.13953 -3.10229 0.02931 0.00563 3.13723 0.01001 -3.13926 -3.12228 0.01163 3.12766 -0.00911 -0.00917 3.13725 -0.00282 3.13404 -3.13673 0.00013</array>
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                     </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">0.000181 0.000025 0.006611 0.000986</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">-6.494635e-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="41">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 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">4 5 7 8 14 16 17 35 5 6 20 8 11 7 9 21 10 22 23 24 12 15 13 25 26 27 28 29 13 16 17 30 31 32 18 33 19 34 19 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.5156 1.5318 1.4853 1.48 1.4725 1.4013 1.417 1.0172 1.4985 1.5262 1.1004 1.5291 1.5165 1.5698 1.5259 1.1104 1.5779 1.109 1.1204 1.1081 1.4105 1.4089 1.5083 1.1067 1.1058 1.1062 1.1032 1.1063 1.4383 1.4278 1.3928 1.1182 1.1047 1.1064 1.4303 1.0971 1.4144 1.0888 1.4145 1.0962 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">7 7 8 16 16 17 1 1 5 5 6 1 1 4 4 8 4 4 4 7 7 9 2 2 2 6 6 10 2 2 2 5 5 23 6 6 12 7 7 7 13 13 25 5 5 5 27 27 28 9 9 13 10 10 12 2 2 2 30 30 31 9 9 18 3 3 12 3 3 13 15 15 19 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">8 14 14 17 35 35 6 20 6 20 20 8 11 8 11 11 7 9 21 9 21 21 6 10 22 10 22 22 5 23 24 23 24 24 12 15 15 13 25 26 25 26 26 27 28 29 28 29 29 13 16 16 12 17 17 30 31 32 31 32 32 18 33 33 12 19 19 13 34 34 19 36 36 18 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">115.9667 114.739 111.9527 109.4109 125.7357 124.8516 117.66 112.4558 121.075 118.009 115.089 113.7592 113.8445 118.8171 120.7641 116.2366 111.915 112.2922 104.8642 112.2264 105.6827 109.3452 107.9536 114.7156 106.1796 114.9212 105.6801 106.6435 113.6088 112.8253 107.3682 107.5989 108.7349 106.407 116.6553 126.2927 117.0516 109.563 109.1918 108.5889 111.644 109.7029 108.0877 110.8552 110.4842 110.7402 107.9905 108.0284 108.6475 127.9814 122.6138 109.3965 118.852 134.9576 106.1653 114.1465 109.6008 109.5339 107.9898 107.4429 107.9304 120.544 120.4244 119.0294 105.9009 133.6155 120.4832 109.1254 120.4235 130.4487 122.4701 118.776 118.7526 116.8315 122.5005 120.6673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">8 8 8 14 14 14 7 7 7 14 14 14 7 7 7 8 8 8 17 17 35 35 16 16 35 35 6 6 20 20 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 11 11 11 1 1 1 4 4 4 8 8 8 4 4 4 9 9 9 21 21 21 4 4 7 7 21 21 2 2 2 6 6 6 22 22 22 6 6 15 15 6 6 12 12 7 7 25 25 26 26 9 9 16 16 9 9 13 13 10 10 12 12 9 9 33 33 3 3 12 12 15 15 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">6 10 22 6 10 22 5 23 24 5 23 24 30 31 32 30 31 32 12 19 12 19 13 34 13 34 8 11 8 11 7 9 21 7 9 21 7 9 21 2 23 24 2 23 24 2 23 24 27 28 29 27 28 29 27 28 29 2 10 22 2 10 22 2 10 22 12 15 12 15 12 15 13 25 26 13 25 26 13 25 26 13 16 13 16 18 33 18 33 12 17 12 17 12 17 10 17 10 17 3 19 3 19 3 34 3 34 19 36 19 36 18 37 18 37 16 37 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-64.6898 64.8599 -177.6337 162.2913 -68.159 49.3475 45.7027 -77.1145 165.9662 179.9825 57.1653 -59.7541 73.0797 -48.1801 -166.4156 -61.7904 176.9498 58.7143 0.1139 -179.6414 179.659 -0.0963 -0.2805 -179.7753 -179.8307 0.6746 4.3136 -151.8463 156.1135 -0.0463 48.1749 -79.0969 162.2684 -23.0705 -150.3423 91.0231 -175.6403 57.0879 -61.5468 -81.2218 44.4247 159.2901 -13.6258 112.0207 -133.1139 143.5938 -90.7596 24.1058 -82.2938 37.3853 157.8122 -150.4008 -30.7217 89.7052 52.8531 172.5322 -67.0409 50.2953 -79.1391 163.5732 177.6024 48.1681 -69.1196 -63.2925 167.2731 49.9855 104.3382 -75.8976 -22.7672 156.9969 -139.6999 40.0643 -175.2268 62.2146 -55.4247 -49.2093 -171.768 70.5928 67.5306 -55.028 -172.6672 0.5165 179.359 -179.2701 -0.4276 179.9695 -0.5706 -0.2671 179.1927 26.4035 -155.7118 147.491 -34.6242 -92.7138 85.1709 -2.8468 178.7115 178.1868 -0.2549 -178.9456 0.8488 0.0871 179.8816 -177.7483 1.6792 0.3228 179.7503 0.5738 -179.8665 -178.8935 0.6663 179.2015 -0.522 -0.5254 179.7511 -0.1614 179.5675 -179.7212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.5101"
                                 y3="-0.9574"
                                 z3="-1.4428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.5200"
                                 y3="0.9195"
                                 z3="0.9440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.2264"
                                 y3="1.4033"
                                 z3="-0.8458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.3762"
                                 y3="-1.4870"
                                 z3="-0.1234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.6961"
                                 y3="-0.9721"
                                 z3="-0.6246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6016"
                                 y3="-0.6607"
                                 z3="0.8609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0462"
                                 y3="0.8627"
                                 z3="0.8677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.1887"
                                 y3="0.3903"
                                 z3="-0.2511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.8837"
                                 y3="-0.8165"
                                 z3="0.6238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.4093"
                                 y3="1.7718"
                                 z3="-0.2534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.7064"
                                 y3="-1.9450"
                                 z3="-1.1206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.5643"
                                 y3="0.2406"
                                 z3="0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.0430"
                                 y3="1.4777"
                                 z3="-0.4165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.0198"
                                 y3="2.2530"
                                 z3="1.2700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.6396"
                                 y3="-1.9476"
                                 z3="0.9532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9200"
                                 y3="0.1967"
                                 z3="-0.2549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.0945"
                                 y3="2.1865"
                                 z3="-0.9492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.0149"
                                 y3="-1.9939"
                                 z3="0.6808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.6881"
                                 y3="-0.9217"
                                 z3="0.0707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.2369"
                                 y3="-2.5541"
                                 z3="-0.0087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.8207"
                                 y3="-1.0585"
                                 z3="1.8622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.6535"
                                 y3="1.2565"
                                 z3="1.8189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.0869"
                                 y3="1.0682"
                                 z3="-1.1079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.2633"
                                 y3="0.3267"
                                 z3="-0.0369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.5398"
                                 y3="2.8280"
                                 z3="0.0090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.8985"
                                 y3="1.6134"
                                 z3="-1.2200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.2626"
                                 y3="-1.5263"
                                 z3="-1.9658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.2493"
                                 y3="-2.8828"
                                 z3="-1.4552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.4213"
                                 y3="-2.1884"
                                 z3="-0.3279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.8503"
                                 y3="2.9755"
                                 z3="0.4646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.5474"
                                 y3="2.6331"
                                 z3="2.1825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.0966"
                                 y3="2.2172"
                                 z3="1.4700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.1624"
                                 y3="-2.8019"
                                 z3="1.4266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.1508"
                                 y3="3.1699"
                                 z3="-1.3943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.1469"
                                 y3="1.6771"
                                 z3="-1.1604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.5776"
                                 y3="-2.8854"
                                 z3="0.9493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.7515"
                                 y3="-0.9669"
                                 z3="-0.1348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" 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/c1-16-8-18(2)12-6-9-7-17-11-5-3-4-10(13(9)11)14(12)15(16)19-16/h3-5,7,12,14-15,17H,6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,15,19,10,17,8,13,9,16,7,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,13.3/rA:37ONNCCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s6;s2s5;s6;s7;s5;s9;s10s12;s2;s9;s3s12;s3s13;s15;s16s18;s4;s6;s7;s8;s8;s10;s10;s11;s11;s11;s14;s14;s14;s15;s17;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.199917 0.000000 5.325762 6.038092 0.000000 1.428013 2.870342 5.482666 0.000000 1.440924 2.463670 6.384940 1.502817 0.000000 2.494080 2.486804 4.671885 1.500541 2.586621 0.000000 2.977646 1.476866 4.635023 2.571433 2.883682 1.586967 0.000000 2.460517 1.468154 6.521759 2.612608 1.496092 3.005700 2.462759 0.000000 3.165591 3.834240 3.546192 2.472858 3.794428 1.512153 2.569769 4.336618 0.000000 3.174109 2.572010 3.702032 3.401701 3.591132 2.682480 1.577647 3.103806 3.023347 0.000000 2.429589 3.724980 7.703917 2.575656 1.487702 3.900712 4.348929 2.545127 5.038399 5.043561 0.000000 3.605725 4.244117 2.202021 3.413101 4.475030 2.495086 2.816968 4.762585 1.398555 2.511908 5.817052 0.000000 3.674415 3.854545 2.226448 3.837692 4.475008 2.984831 2.528270 4.372308 2.524075 1.490729 5.896391 1.408935 0.000000 4.465999 1.460924 6.649332 4.316316 3.754406 3.808504 2.447422 2.410793 5.007666 3.060557 4.879507 5.162200 4.466734 0.000000 4.079451 5.051992 4.121027 3.235161 4.715861 2.586041 3.888267 5.498054 1.399742 4.414500 5.734141 2.383538 3.736936 6.281354 0.000000 4.729571 5.617241 1.378016 4.616218 5.748335 3.792336 4.175468 6.111768 2.438279 3.683094 7.017513 1.382266 2.278202 6.467991 2.774338 0.000000 4.808419 5.146174 1.380323 5.120772 5.747344 4.318792 3.862327 5.623689 3.599774 2.631564 7.123841 2.233832 1.375434 5.575422 4.573493 2.263362 0.000000 5.104864 6.260375 3.730443 4.492821 5.946736 3.858618 4.968665 6.710998 2.435474 5.174782 6.958686 2.746925 4.140587 7.402764 1.402781 2.383961 4.580369 0.000000 5.414170 6.534002 2.541410 5.099448 6.422149 4.369675 5.121805 7.008229 2.860358 4.914130 7.559429 2.421778 3.604308 7.517510 2.455123 1.395282 3.638772 1.405359 0.000000 2.163500 3.823595 6.023520 1.082249 2.238598 2.178250 3.532558 3.540872 2.813584 4.411146 2.775924 3.956952 4.649694 5.284129 3.093113 4.990725 5.869928 4.343620 5.189090 0.000000 3.377650 2.764633 5.456440 2.105896 3.115889 1.099478 2.175061 3.488908 2.120655 3.557473 4.243848 3.286653 3.885635 4.019051 2.769450 4.477776 5.189642 4.120984 4.853603 2.431113 0.000000 4.034080 2.088742 4.709119 3.438258 3.887102 2.143855 1.101850 3.385623 2.844042 2.149324 5.311352 3.036193 2.814970 2.625582 4.034105 4.265410 4.009836 5.031653 5.162388 4.266281 2.321434 0.000000 2.588728 2.133959 6.327618 3.228743 2.132868 3.611369 2.847750 1.097277 4.724039 2.897372 3.076250 4.854994 4.207350 2.657567 5.973524 6.129435 5.303083 7.057469 7.158870 4.213288 4.298838 3.810912 0.000000 3.347473 2.086306 7.609796 3.410621 2.118582 3.897313 3.384572 1.097585 5.313665 4.121711 2.577822 5.828434 5.442951 2.639112 6.402887 7.187783 6.686761 7.672840 8.049524 4.178385 4.168555 4.164034 1.755215 0.000000 4.168748 2.904787 4.116396 4.397308 4.414956 3.591738 2.203681 3.609253 3.960645 1.096103 5.838226 3.334948 2.123586 2.840976 5.333634 4.354721 2.875623 6.028095 5.651477 5.427086 4.314874 2.399641 3.291213 4.485873 0.000000 2.651925 2.791712 4.147164 3.323132 3.204790 3.096744 2.223479 2.771237 3.532740 1.094862 4.533916 3.076657 2.105576 3.333032 4.883182 4.185618 3.059383 5.651580 5.397179 4.353139 4.079836 3.069579 2.258075 3.791728 1.764755 0.000000 2.858922 4.181570 8.119241 3.424513 2.135387 4.705573 4.907267 2.786900 5.804675 5.353289 1.095003 6.401814 6.290766 5.128164 6.598031 7.581929 7.431762 7.757909 8.229611 3.747195 5.169052 5.923979 2.974843 2.674746 6.059621 4.661663 0.000000 2.594636 4.554726 7.789526 2.688950 2.155621 4.160813 4.927300 3.488082 5.066905 5.583478 1.095612 5.922559 6.206182 5.818576 5.529587 6.998879 7.383091 6.677787 7.368976 2.500032 4.497923 5.881472 3.969558 3.652487 6.488336 5.079114 1.768497 0.000000 3.351634 3.858978 8.464978 3.131520 2.131603 4.282198 4.704250 2.859177 5.561553 5.637808 1.094851 6.468573 6.580784 4.923771 6.199493 7.719373 7.872828 7.506822 8.217407 3.221184 4.363202 5.538267 3.604784 2.536804 6.351678 5.259244 1.773775 1.768214 0.000000 4.571872 2.136834 6.412117 4.736309 4.098009 4.293676 2.807346 2.703701 5.324224 2.814764 5.239951 5.212863 4.263511 1.095174 6.680931 6.444825 5.203114 7.690400 7.621942 5.779580 4.727126 3.100810 2.483250 3.043717 2.359605 2.915942 5.307319 6.177743 5.455452 0.000000 5.206773 2.114488 6.634740 4.864577 4.571585 4.047454 2.667699 3.371028 5.108986 3.353643 5.763050 5.229214 4.580472 1.095579 6.326528 6.462927 5.617315 7.389412 7.481829 5.781506 4.088031 2.369407 3.683301 3.631739 2.965223 3.916078 6.119715 6.644598 5.749824 1.777686 0.000000 5.025184 2.108641 7.723451 4.864216 4.064528 4.568187 3.391515 2.669088 5.892604 4.094468 4.918066 6.170967 5.524602 1.095801 7.107505 7.502691 6.647044 8.302387 8.509541 5.755844 4.649253 3.591603 2.997543 2.423330 3.893382 4.222383 5.083903 5.940094 4.769401 1.771754 1.755178 0.000000 4.333347 5.257546 5.206496 3.252069 4.737469 2.831334 4.315041 5.651273 2.159624 5.119704 5.561270 3.379599 4.661143 6.562571 1.087040 3.861114 5.603336 2.154260 3.428232 2.806801 2.676168 4.463407 6.281554 6.431811 6.050029 5.544968 6.524275 5.270144 5.884926 7.099687 6.623687 7.269823 0.000000 5.517168 5.687558 2.139776 5.978431 6.421919 5.228301 4.545396 6.127262 4.644314 3.132164 7.780996 3.301547 2.246521 5.888489 5.653396 3.275640 1.080907 5.631833 4.609849 6.794157 6.108516 4.674383 5.650900 7.146118 3.053764 3.428017 7.969480 8.111718 8.546408 5.338942 5.929143 6.938433 6.678084 0.000000 6.246758 7.032070 1.010574 6.449150 7.357445 5.665617 5.634246 7.502913 4.477710 4.646566 8.648440 3.178994 3.198022 7.589473 4.887976 2.125276 2.125192 4.260010 2.912021 6.943686 6.426248 5.665419 7.259571 8.591699 4.965604 5.046154 9.034939 8.693870 9.436588 7.299813 7.543379 8.669833 5.971704 2.503513 0.000000 5.943401 7.187351 4.662475 5.257979 6.745160 4.735274 5.952683 7.612752 3.412242 6.247509 7.630563 3.834747 5.227451 8.368494 2.152981 3.373704 5.614985 1.087886 2.154128 4.920054 4.849329 5.984459 8.017393 8.530527 7.104934 6.706753 8.474296 7.237969 8.130157 8.712232 8.336081 9.230439 2.463327 6.647923 5.058789 0.000000 6.396764 7.589270 2.906768 6.149743 7.463691 5.453518 6.161637 8.056196 3.944359 5.843663 8.571147 3.411395 4.450662 8.528442 3.439395 2.173196 4.203193 2.176169 1.084017 6.196454 5.919950 6.162343 8.156535 9.107667 6.513048 6.305403 9.215177 8.332282 9.255788 8.584239 8.461904 9.539536 4.322827 5.046097 2.899678 2.496789 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7074173 0.3052373 0.2510142</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-9.92481 -9.91848 -9.91547 -9.91319 -9.90366 -9.90064 -9.89303 -9.89119 -9.88761 -9.88284 -9.88132 -9.88065 -9.87991 -9.87415 -0.99957 -0.90257 -0.84552 -0.77272 -0.73301 -0.70441 -0.69391 -0.66513 -0.65924 -0.63929 -0.62220 -0.59760 -0.56759 -0.54736 -0.53308 -0.52911 -0.49699 -0.46864 -0.46580 -0.44539 -0.43872 -0.42556 -0.41921 -0.41359 -0.39738 -0.39651 -0.38092 -0.37766 -0.37048 -0.36308 -0.36188 -0.35967 -0.34867 -0.34398 -0.33088 -0.32306 -0.31756 -0.31456 -0.31077 -0.29424 -0.28775 -0.28108 -0.27216 -0.23594 -0.22803 -0.20337 -0.19451 -0.16658 -0.15636</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.03120 0.00408 0.04164 0.05868 0.06521 0.08566 0.09113 0.09955 0.10284 0.10557 0.11540 0.12026 0.12314 0.13119 0.13548 0.13686 0.14471 0.14956 0.15234 0.16361 0.16422 0.16913 0.17236 0.17729 0.18241 0.19229 0.19991 0.20433 0.21021 0.21703 0.22543 0.23078 0.23365 0.23711 0.24545 0.25459 0.26013 0.26225 0.26891 0.27888 0.28079 0.28953 0.29812 0.30372 0.30633 0.31929 0.32909 0.33323 0.33845 0.34611 0.34883 0.36398 0.36778 0.37218 0.38167 0.38451 0.38897 0.39140 0.40175 0.40527 0.41187 0.41500 0.42863 0.43377 0.43513 0.44194 0.44756 0.45492 0.46539 0.47384 0.48769 0.50019 0.50298 0.52437 0.53036 0.53274 0.54129 0.55352 0.57602 0.57932 0.59867 0.60621 0.61227 0.62474 0.63373 0.64565 0.66112 0.67425 0.68615 0.71479 0.73407 0.74554 0.75776 0.76596 0.80716 0.82825 0.83870 0.85004 0.86498 0.87873 0.88783 0.89921 0.92525 0.93388 0.94570 0.96491 0.97489 0.98171 0.99226 1.01134 1.02287 1.03775 1.05555 1.06963 1.08293 1.09540 1.10148 1.11206 1.13140 1.14114 1.15733 1.16898 1.17465 1.19334 1.21128 1.23608 1.25564 1.27424 1.30280 1.31074 1.34057 1.34867 1.40980 1.45441 1.48289 1.48938 1.52757 1.64299 1.75637 22.33240 22.46675 22.53969 22.58605 22.59403 22.61752 22.63742 22.64886 22.65959 22.68920 22.69377 22.71599 22.72829 22.74647 22.80375 22.86707 31.51005 31.58009 41.56499</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">-18.75373 -14.02977 -13.98423 -9.94499 -9.93916 -9.92481 -9.91848 -9.91547 -9.91319 -9.90366 -9.90064 -9.89303 -9.89119 -9.88761 -9.88284 -9.88132 -9.88065 -9.87991 -9.87415 -0.99957 -0.90257 -0.84552 -0.77272 -0.73301 -0.70441 -0.69391 -0.66513 -0.65924 -0.63929 -0.62220 -0.59760 -0.56759 -0.54736 -0.53308 -0.52911 -0.49699 -0.46864 -0.46580 -0.44539 -0.43872 -0.42556 -0.41921 -0.41359 -0.39738 -0.39651 -0.38092 -0.37766 -0.37048 -0.36308 -0.36188 -0.35967 -0.34867 -0.34398 -0.33088 -0.32306 -0.31756 -0.31456 -0.31077 -0.29424 -0.28775 -0.28108 -0.27216 -0.23594 -0.22803 -0.20337 -0.19451 -0.16658 -0.15636 -0.03120 0.00408 0.04164 0.05868 0.06521 0.08566 0.09113 0.09955 0.10284 0.10557 0.11540 0.12026 0.12314 0.13119 0.13548 0.13686 0.14471 0.14956 0.15234 0.16361 0.16422 0.16913 0.17236 0.17729 0.18241 0.19229 0.19991 0.20433 0.21021 0.21703 0.22543 0.23078 0.23365 0.23711 0.24545 0.25459 0.26013 0.26225 0.26891 0.27888 0.28079 0.28953 0.29812 0.30372 0.30633 0.31929 0.32909 0.33323 0.33845 0.34611 0.34883 0.36398 0.36778 0.37218 0.38167 0.38451 0.38897 0.39140 0.40175 0.40527 0.41187 0.41500 0.42863 0.43377 0.43513 0.44194 0.44756 0.45492 0.46539 0.47384 0.48769 0.50019 0.50298 0.52437 0.53036 0.53274 0.54129 0.55352 0.57602 0.57932 0.59867 0.60621 0.61227 0.62474 0.63373 0.64565 0.66112 0.67425 0.68615 0.71479 0.73407 0.74554 0.75776 0.76596 0.80716 0.82825 0.83870 0.85004 0.86498 0.87873 0.88783 0.89921 0.92525 0.93388 0.94570 0.96491 0.97489 0.98171 0.99226 1.01134 1.02287 1.03775 1.05555 1.06963 1.08293 1.09540 1.10148 1.11206 1.13140 1.14114 1.15733 1.16898 1.17465 1.19334 1.21128 1.23608 1.25564 1.27424 1.30280 1.31074 1.34057 1.34867 1.40980 1.45441 1.48289 1.48938 1.52757 1.64299 1.75637 22.33240 22.46675 22.53969 22.58605 22.59403 22.61752 22.63742 22.64886 22.65959 22.68920 22.69377 22.71599 22.72829 22.74647 22.80375 22.86707 31.51005 31.58009 41.56499</array>
                     <matrix cols="226"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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">1.13254 0.85906 0.96400 0.95342 1.04050 1.29845 1.04512 0.26108 0.42196 0.28840 1.15934 0.83087 0.82669 0.76559 0.92291 1.02250 1.08602 0.07280 0.15441 0.22175 1.15908 0.83116 0.82875 0.69814 1.00672 1.01017 1.12972 0.14983 0.16393 0.39996 1.17431 0.81388 0.75735 0.56325 0.89470 0.95018 0.76191 0.07503 0.18871 0.05631 1.17431 0.81387 0.76526 0.39316 0.81324 0.92392 0.84208 -0.10924 -0.03993 0.01419 1.17424 0.81391 0.71985 0.65649 0.87998 0.86536 0.91317 0.04254 0.06362 0.15891 1.17440 0.81400 0.72550 0.63901 0.78756 0.86870 0.91411 0.00826 0.09751 0.17351 1.17424 0.81406 0.73231 0.64350 0.91711 0.89752 0.86331 0.19951 0.10093 0.15118 1.17431 0.81376 0.75408 0.37201 0.90198 0.91000 0.80245 -0.18260 -0.15355 0.10382 1.17418 0.81409 0.71871 0.66869 0.88063 0.91045 0.91260 0.14392 0.21218 0.16385 1.17417 0.81424 0.72687 0.70813 0.91686 0.91053 0.92520 0.19735 0.20858 0.23009 1.17416 0.81360 0.74857 0.45608 0.92396 0.92400 0.84858 -0.00604 0.10078 0.21398 1.17420 0.81383 0.74759 0.33734 0.91250 0.89736 0.84656 -0.15215 -0.11078 0.13068 1.17423 0.81426 0.73536 0.68602 0.93570 0.82831 0.94236 0.22157 0.11740 0.21071 1.17430 0.81404 0.74633 0.54401 0.91515 0.91141 0.82266 0.11592 0.17581 0.26232 1.17422 0.81384 0.76148 0.25487 0.95184 0.85670 0.83629 -0.00585 -0.03293 0.15477 1.17427 0.81413 0.74643 0.53436 0.83994 0.91890 0.87379 0.09377 0.21885 0.25461 1.17437 0.81414 0.75298 0.50698 0.91742 0.90501 0.79943 0.01891 0.11641 0.20854 1.17429 0.81414 0.74404 0.53565 0.93199 0.89313 0.82466 0.17126 0.07810 0.22704 0.52483 0.24048 0.51455 0.24853 0.52070 0.24181 0.51807 0.27535 0.51898 0.25780 0.51886 0.26632 0.51502 0.22717 0.51327 0.26125 0.51221 0.24980 0.51295 0.26597 0.51998 0.27524 0.51695 0.25150 0.51730 0.25703 0.52155 0.24407 0.51907 0.21521 0.49927 0.19973 0.52038 0.26057 0.52044 0.24918</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1656 1.7315 0.2354</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7553</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.1887 -101.0643 -117.0017</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2830 -4.3254 -5.1490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2295 2.3540 -13.5835 4.2830 -4.3254 -5.1490</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">79.0077 -3.9380 2.7576 16.3374 18.8869 -34.8889 13.2198 7.9994 0.6336 -16.7132</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3579.1124 -1524.8395 -618.8880 91.2307 -89.4193 41.3025 -47.7447 -11.3783 -6.9404 -861.7471 -795.1645 -350.8462 -43.6351 -25.0323 14.3512</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="-1.544383"
                                 y3="-0.887218"
                                 z3="-1.614261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.490936"
                                 y3="0.947869"
                                 z3="0.927886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.33841"
                                 y3="1.428858"
                                 z3="-0.81841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.409754"
                                 y3="-1.444674"
                                 z3="-0.21131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.753609"
                                 y3="-0.973895"
                                 z3="-0.678021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.598496"
                                 y3="-0.636263"
                                 z3="0.797466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.012532"
                                 y3="0.877956"
                                 z3="0.803401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.263689"
                                 y3="0.387073"
                                 z3="-0.202901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.904787"
                                 y3="-0.822894"
                                 z3="0.613807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.408242"
                                 y3="1.737094"
                                 z3="-0.374082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.808859"
                                 y3="-1.964938"
                                 z3="-1.129711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.603999"
                                 y3="0.238061"
                                 z3="0.001433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.076876"
                                 y3="1.491232"
                                 z3="-0.468075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.012132"
                                 y3="2.25707"
                                 z3="1.355256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.658802"
                                 y3="-1.948391"
                                 z3="1.000648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.013994"
                                 y3="0.203797"
                                 z3="-0.220466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.163642"
                                 y3="2.207828"
                                 z3="-0.963452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.069182"
                                 y3="-1.99359"
                                 z3="0.767314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.772731"
                                 y3="-0.928019"
                                 z3="0.158823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.214683"
                                 y3="-2.527608"
                                 z3="-0.206258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.900018"
                                 y3="-1.033767"
                                 z3="1.789454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.602968"
                                 y3="1.296987"
                                 z3="1.744988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.289516"
                                 y3="1.068379"
                                 z3="-1.091975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.312614"
                                 y3="0.275368"
                                 z3="0.136391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.634705"
                                 y3="2.805988"
                                 z3="-0.197932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.896854"
                                 y3="1.433749"
                                 z3="-1.318539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.472113"
                                 y3="-1.514078"
                                 z3="-1.891577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.33571"
                                 y3="-2.856727"
                                 z3="-1.57463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.435882"
                                 y3="-2.285664"
                                 z3="-0.276514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.962417"
                                 y3="3.04867"
                                 z3="0.56701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.444009"
                                 y3="2.61351"
                                 z3="2.233052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.072189"
                                 y3="2.153386"
                                 z3="1.654771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.173185"
                                 y3="-2.799746"
                                 z3="1.493651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.210712"
                                 y3="3.197838"
                                 z3="-1.414118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.270042"
                                 y3="1.723967"
                                 z3="-1.100529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.627176"
                                 y3="-2.884522"
                                 z3="1.078042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.854974"
                                 y3="-0.991186"
                                 z3="0.000568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" 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/c1-16-8-18(2)12-6-9-7-17-11-5-3-4-10(13(9)11)14(12)15(16)19-16/h3-5,7,12,14-15,17H,6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,15,19,10,17,8,13,9,16,7,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,13.3/rA:37ONNCCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s6;s2s5;s6;s7;s5;s9;s10s12;s2;s9;s3s12;s3s13;s15;s16s18;s4;s6;s7;s8;s8;s10;s10;s11;s11;s11;s14;s14;s14;s15;s17;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.275060 0.000000 5.462532 6.104275 0.000000 1.515637 2.861989 5.583083 0.000000 1.531759 2.518156 6.550238 1.498465 0.000000 2.602712 2.471399 4.730223 1.526203 2.633547 0.000000 3.040361 1.485282 4.675945 2.565548 2.941991 1.569816 0.000000 2.563546 1.479973 6.712069 2.606231 1.529102 3.025095 2.514223 0.000000 3.311625 3.842549 3.611669 2.534665 3.882715 1.525916 2.570010 4.416697 0.000000 3.117030 2.579847 3.785477 3.339636 3.597580 2.653591 1.577894 3.163137 3.041958 0.000000 2.554236 3.801983 7.918221 2.621038 1.516491 3.973137 4.431525 2.586145 5.153890 5.083327 0.000000 3.713359 4.258009 2.257946 3.458260 4.573756 2.499819 2.810491 4.874253 1.410505 2.537169 5.952456 0.000000 3.720453 3.869526 2.289358 3.856009 4.559994 2.989097 2.521584 4.486645 2.560325 1.508263 6.021070 1.438310 0.000000 4.567151 1.472514 6.763146 4.327199 3.826249 3.808956 2.490963 2.447044 5.037676 3.168790 4.963385 5.217078 4.542139 0.000000 4.268985 5.061021 4.187584 3.337455 4.820471 2.618846 3.893992 5.579770 1.408875 4.443574 5.868051 2.404580 3.785075 6.295179 0.000000 4.889968 5.672443 1.401270 4.720921 5.904368 3.846034 4.209004 6.280382 2.489751 3.753172 7.216750 1.427760 2.339066 6.558432 2.821273 0.000000 4.873634 5.179744 1.417008 5.164847 5.863803 4.338097 3.870195 5.774902 3.641117 2.680212 7.287687 2.263666 1.392827 5.671637 4.624576 2.300276 0.000000 5.308572 6.292287 3.781554 4.617346 6.085529 3.910896 4.990738 6.834773 2.465502 5.226209 7.134912 2.777336 4.199935 7.442860 1.430266 2.409826 4.633299 0.000000 5.605104 6.583611 2.588143 5.221310 6.579934 4.427258 5.155169 7.167392 2.905713 4.986718 7.759899 2.467369 3.676059 7.590166 2.493697 1.414407 3.698946 1.414455 0.000000 2.186791 3.872215 6.062921 1.100375 2.237159 2.228079 3.557829 3.562836 2.840900 4.343524 2.810536 3.954369 4.633667 5.344371 3.170021 5.034133 5.866070 4.425440 5.250359 0.000000 3.467270 2.683319 5.552454 2.105168 3.086717 1.110390 2.153984 3.402236 2.164240 3.549705 4.224922 3.329364 3.921755 3.934357 2.829542 4.570649 5.241415 4.209582 4.950224 2.512657 0.000000 4.116013 2.086614 4.703495 3.463337 3.956403 2.152968 1.109015 3.420767 2.836686 2.173032 5.402016 3.005331 2.785185 2.622541 4.025186 4.259166 3.977362 5.026771 5.158809 4.336944 2.350027 0.000000 2.672570 2.175337 6.643356 3.259526 2.151612 3.703698 2.968731 1.120400 4.907013 3.043730 3.077686 5.082466 4.430963 2.734753 6.161641 6.421937 5.572413 7.298331 7.444826 4.245061 4.293175 3.913842 0.000000 3.475556 2.096958 7.796175 3.392055 2.157411 3.881077 3.420315 1.108080 5.353071 4.200160 2.622166 5.918269 5.557904 2.665338 6.430385 7.335643 6.847331 7.748364 8.174438 4.191808 4.011517 4.170462 1.784511 0.000000 4.058728 2.857563 4.250543 4.320765 4.359788 3.583464 2.205159 3.572496 4.024641 1.106728 5.805618 3.412593 2.175101 2.892381 5.413029 4.481619 2.962188 6.138926 5.787535 5.365043 4.331721 2.460290 3.296456 4.476921 0.000000 2.427681 2.797070 4.264694 3.126395 3.107177 2.975138 2.196569 2.818170 3.474522 1.105784 4.479565 3.070222 2.149931 3.507341 4.832067 4.244206 3.176778 5.641531 5.437423 4.126807 3.968409 3.080628 2.430979 3.889226 1.790955 0.000000 3.006902 4.235046 8.415273 3.493731 2.172043 4.796501 4.995341 2.815367 5.972080 5.421066 1.106174 6.600956 6.469121 5.186042 6.792769 7.860376 7.664675 8.010666 8.516165 3.805048 5.151753 6.008075 2.950759 2.709283 6.021387 4.669104 0.000000 2.662591 4.631542 7.967559 2.749881 2.165135 4.248487 5.000005 3.522651 5.187249 5.578045 1.103228 6.038412 6.292864 5.902530 5.692300 7.177696 7.501075 6.874035 7.566685 2.545490 4.535730 5.978385 3.954939 3.700264 6.423167 4.941841 1.787337 0.000000 3.479365 3.960951 8.633130 3.141491 2.170712 4.312712 4.784771 2.919415 5.608485 5.693328 1.106330 6.551840 6.685218 5.032512 6.236190 7.855012 8.013555 7.582932 8.331509 3.231036 4.282267 5.622551 3.637133 2.597032 6.354529 5.238756 1.790276 1.794880 0.000000 4.718048 2.183092 6.651586 4.817332 4.216008 4.384058 2.927444 2.787046 5.472336 3.021538 5.360186 5.391805 4.451168 1.118228 6.820141 6.665652 5.415331 7.864140 7.832170 5.894692 4.734359 3.165916 2.603993 3.114429 2.462169 3.229522 5.398379 6.292828 5.598013 0.000000 5.278848 2.116605 6.644636 4.849066 4.630299 4.003480 2.665553 3.400406 5.064115 3.421929 5.842360 5.197043 4.577360 1.104689 6.258020 6.451067 5.622513 7.332737 7.449343 5.821733 3.985388 2.315356 3.762727 3.654391 3.036497 4.049607 6.177601 6.724364 5.853835 1.798279 0.000000 5.130463 2.117072 7.845925 4.849417 4.118307 4.536921 3.422433 2.687839 5.891700 4.208806 4.978280 6.214588 5.608724 1.106426 7.077902 7.584946 6.763404 8.305670 8.560121 5.791414 4.498750 3.574499 3.055231 2.426980 3.959128 4.409218 5.117306 6.006053 4.854617 1.793419 1.788041 0.000000 4.549951 5.271669 5.283456 3.378563 4.844544 2.881699 4.333509 5.720136 2.180392 5.154828 5.692073 3.411830 4.719125 6.565625 1.097124 3.917658 5.665170 2.184550 3.470269 2.943750 2.739407 4.472260 6.446980 6.433698 6.128145 5.487800 6.706870 5.454148 5.904185 7.222592 6.552416 7.216192 0.000000 5.552341 5.714266 2.180794 6.008947 6.526077 5.242431 4.548466 6.271882 4.688732 3.174015 7.935388 3.336490 2.256787 5.986032 5.711337 3.321799 1.088777 5.696186 4.683667 6.780339 6.151910 4.637886 5.906850 7.314280 3.119143 3.574649 8.190865 8.212572 8.691384 5.541515 5.942198 7.069922 6.745561 0.000000 6.394510 7.101241 1.017163 6.564380 7.535824 5.733737 5.678581 7.703903 4.555260 4.734368 8.881302 3.245000 3.263507 7.703580 4.971895 2.159418 2.165603 4.330258 2.977636 6.996987 6.533500 5.659109 7.587937 8.791496 5.103135 5.179631 9.356066 8.891288 9.620252 7.539496 7.548678 8.795959 6.065004 2.551759 0.000000 6.163014 7.220877 4.720716 5.395021 6.888300 4.794757 5.979847 7.734867 3.446336 6.304967 7.811173 3.873352 5.295445 8.401978 2.181016 3.405852 5.678174 1.096207 2.166577 5.021993 4.942356 5.985312 8.256817 8.597202 7.223132 6.697605 8.734715 7.451123 8.197948 8.881816 8.271741 9.219184 2.490379 6.724012 5.137862 0.000000 6.600777 7.653904 2.971077 6.284693 7.638803 5.522803 6.210142 8.237334 4.001045 5.940145 8.791344 3.475613 4.544893 8.618451 3.483091 2.205911 4.290255 2.186725 1.095575 6.264512 6.026762 6.169916 8.471610 9.255661 6.677911 6.379959 9.531431 8.546859 9.384692 8.817760 8.441147 9.608275 4.365290 5.151832 2.987744 2.500632 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6946300 0.2919501 0.2436284</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= 221 221 221 221 221 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="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= 10414 LenP2D= 34481.</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= 4.36D-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= 221 221 221 221 221 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">-803.793220776220</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.875887796345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082667020125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.041042026246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165154229901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.659320098468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.381721927778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.055204468803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.395884370336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098219383122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043014914319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098476532214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257149092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098487635006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011102792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098493548051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005913045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098676611192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183063142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098677172694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000561502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098677150769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098677366683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098677373830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098677374409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098677374623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.098677374610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-804.098677375</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.014235713958e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.824053748970e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.742751132672e+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">6.51487646e-02 6.81228601e-01 9.26329348e-02</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">0.037553979 0.009881159 -0.060239743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002923290 -0.000455144 0.005311238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031492524 0.002605525 -0.008341926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011172987 0.003061896 0.034974333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015030059 -0.010316805 0.008454798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007610412 0.014583340 0.003409808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008700553 -0.007958489 -0.000815654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007993235 0.000520911 0.014174815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001327963 -0.002780559 0.002989685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001569294 -0.002166950 -0.000109551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013190202 -0.008153556 0.001167668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027010189 -0.010875471 0.010485497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019004806 0.011820256 0.001357930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003311218 -0.001040788 0.007535998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014620577 -0.001035081 0.003910173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026157728 -0.004329790 -0.003925456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006049516 0.014933169 -0.004166283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015953549 -0.002692279 -0.002815753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006527514 -0.006879959 0.001504670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001356389 -0.012799768 -0.004739341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005551230 -0.001007862 0.004769222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244486 0.001726543 0.004555326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001689313 0.005910252 -0.012730832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006012709 0.000600329 0.002564666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004026797 0.006332484 0.002667724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007236304 -0.002892828 -0.004541858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004647127 0.002386603 -0.005865806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004094299 -0.003099754 -0.001655028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006523956 -0.002029716 0.004293281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000767773 0.011032107 -0.008677912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004782224 0.001322183 0.004308938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006923710 -0.001489479 -0.000293129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002896090 -0.005345628 0.003669224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001931725 0.004979852 -0.001638844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005562837 0.001648155 -0.001936387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003224480 -0.004400786 0.001290241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007877316 -0.001594072 -0.000901733</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060239743</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010983757</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">-804.118885494188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118898237472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012743284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118897243559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000993913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118898421318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001177759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118898441664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118898442773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118898443031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118898443051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118898443058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-804.118898443</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">8.001155265944e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.778665718823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.720919039445e+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>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.001155265944D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2781.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jul  7 19:54:54 2017</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">
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                        <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">-0.264529 -0.062883 -0.377464 -0.235624 0.409128 -0.288080 -0.202559 -0.493659 0.503736 -0.599293 -0.812004 -0.197673 0.402888 -0.665916 -0.481929 0.234778 -0.469047 -0.214190 -0.394297 0.234692 0.236925 0.237487 0.206580 0.223223 0.214816 0.257809 0.225474 0.237986 0.221074 0.204785 0.231551 0.225676 0.234385 0.265719 0.301003 0.219047 0.230384</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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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">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">1.13272 0.85894 0.97386 0.97299 1.02005 1.29676 0.99159 0.29718 0.44689 0.31536 1.15932 0.83094 0.82168 0.76087 0.91105 1.02508 1.09283 0.07064 0.17611 0.24044 1.15913 0.83117 0.82560 0.72470 0.99221 0.99705 1.12696 0.15876 0.18065 0.41049 1.17445 0.81386 0.75553 0.60226 0.88948 0.93102 0.73366 0.06103 0.18999 0.06684 1.17445 0.81389 0.76028 0.44651 0.82127 0.90390 0.79800 -0.10447 -0.02910 0.02782 1.17427 0.81393 0.71885 0.66571 0.87339 0.86790 0.90297 0.04203 0.04823 0.15375 1.17442 0.81401 0.72592 0.63921 0.78139 0.87232 0.91116 0.01570 0.08478 0.17833 1.17431 0.81412 0.72988 0.65745 0.89539 0.88366 0.86518 0.17405 0.10605 0.15463 1.17434 0.81380 0.75295 0.39284 0.89475 0.90206 0.80314 -0.19058 -0.14467 0.09768 1.17422 0.81410 0.71712 0.69051 0.86752 0.91012 0.90834 0.13406 0.21733 0.15868 1.17421 0.81428 0.72502 0.72310 0.90451 0.90190 0.92065 0.19106 0.20575 0.22887 1.17424 0.81368 0.74437 0.51833 0.90571 0.91006 0.83750 -0.01708 0.09550 0.22026 1.17427 0.81388 0.74629 0.37633 0.90507 0.88443 0.83499 -0.15747 -0.11223 0.13158 1.17428 0.81431 0.73404 0.69149 0.92859 0.82560 0.92531 0.21665 0.12352 0.20622 1.17434 0.81407 0.74533 0.56602 0.90461 0.90207 0.81826 0.11515 0.18067 0.26348 1.17431 0.81392 0.75906 0.30752 0.93268 0.84292 0.82489 -0.01057 -0.03423 0.15821 1.17433 0.81417 0.74630 0.54818 0.82289 0.91072 0.86443 0.09347 0.21349 0.26240 1.17441 0.81417 0.75313 0.51719 0.90738 0.89684 0.79542 0.01790 0.11698 0.21277 1.17433 0.81417 0.74445 0.54405 0.92710 0.88238 0.81965 0.16038 0.07722 0.22677 0.51652 0.25530 0.50888 0.25772 0.51734 0.24704 0.50877 0.29059 0.51437 0.27015 0.51421 0.27677 0.50714 0.23023 0.50845 0.26565 0.50825 0.25308 0.50746 0.27239 0.51053 0.29514 0.51315 0.26104 0.51308 0.26598 0.51660 0.25378 0.51540 0.22174 0.49513 0.20420 0.51656 0.27017 0.51508 0.25931</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">-0.306346 -0.088966 -0.406717 -0.218120 0.387443 -0.261039 -0.197244 -0.454701 0.503682 -0.592001 -0.789354 -0.202568 0.402855 -0.639998 -0.484014 0.231306 -0.450362 -0.206195 -0.370490 0.228178 0.233393 0.235623 0.200644 0.215485 0.209021 0.262632 0.225899 0.238671 0.220150 0.194335 0.225811 0.220942 0.229619 0.262868 0.300678 0.213276 0.225605</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">-3.99166633e-02 5.95266647e-01 2.72334990e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1015 1.5130 0.6922</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6669</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.0180 -101.3677 -118.4432</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9850 -4.7961 -5.1944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.2583 1.9086 -15.1669 4.9850 -4.7961 -5.1944</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">74.4551 -6.3009 9.0838 15.1972 16.1232 -29.7980 10.6316 6.6905 1.2334 -17.8261</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3669.2389 -1529.8524 -664.7347 103.0720 -108.9054 35.5582 -48.4833 -37.3356 -5.3584 -882.9149 -831.8624 -355.8413 -47.4764 -28.9073 9.0845</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">-804.1188984</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.007E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.675E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.857195,1.4190026,-11.2761976,3.7062386,-3.5657817,-3.8619204</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H18N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0399167 0.5952666 0.272335</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="-1.54438331"
                        y3="-0.88721827"
                        z3="-1.61426119">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000050409 -0.000072676 0.000042455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000090793 -0.000034233 0.000103478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000059277 0.000010082 0.000019828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000178145 -0.000006393 -0.000133624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000139260 0.000069055 -0.000007723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000073948 0.000157639 0.000132228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000228181 -0.000105846 -0.000093344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000113165 -0.000023800 -0.000070192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000043795 -0.000074701 -0.000029224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013946 -0.000002069 0.000002276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000120473 -0.000077225 -0.000029442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000113170 -0.000001196 0.000067475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000038943 0.000041207 -0.000002802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000071257 0.000078130 0.000062369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000054995 0.000003162 0.000014375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000111569 -0.000007208 -0.000003776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000087146 -0.000012088 -0.000020362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000032879 0.000023381 -0.000021594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000044870 -0.000001583 0.000010355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000041643 -0.000027285 0.000021539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000031337 -0.000021081 -0.000032660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000024915 0.000023002 -0.000007014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007037 0.000025978 -0.000021805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017435 -0.000010863 0.000005312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000024219 0.000016863 0.000021688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015744 0.000015910 0.000013358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004357 -0.000004441 0.000006117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000030368 0.000016698 -0.000030067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000034376 0.000014657 0.000021726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001370 0.000020409 -0.000021311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000015076 -0.000012981 -0.000015356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003542 -0.000016170 -0.000029918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000012796 -0.000000762 0.000008264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008440 0.000000964 -0.000009315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003920 0.000006693 -0.000000933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002887 -0.000002525 0.000016202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000010040 -0.000008705 0.000011421</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.4909361"
                        y3="0.94786897"
                        z3="0.92788621"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.33840986"
                        y3="1.42885772"
                        z3="-0.81841001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.4097542"
                        y3="-1.44467408"
                        z3="-0.2113096"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.75360901"
                        y3="-0.97389455"
                        z3="-0.67802109"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59849621"
                        y3="-0.63626295"
                        z3="0.79746582"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.01253235"
                        y3="0.87795638"
                        z3="0.80340108"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.26368856"
                        y3="0.38707304"
                        z3="-0.20290123"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.9047866"
                        y3="-0.82289378"
                        z3="0.61380672"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.40824228"
                        y3="1.73709427"
                        z3="-0.37408165"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.8088594"
                        y3="-1.96493817"
                        z3="-1.12971074"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.60399917"
                        y3="0.23806051"
                        z3="0.00143291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.07687584"
                        y3="1.49123235"
                        z3="-0.46807461"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.01213227"
                        y3="2.2570702"
                        z3="1.35525638"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.65880162"
                        y3="-1.94839078"
                        z3="1.00064807"/>
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                        x3="3.01399443"
                        y3="0.20379716"
                        z3="-0.2204656"/>
                  <atom elementType="C"
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                        x3="2.16364161"
                        y3="2.20782795"
                        z3="-0.96345152"/>
                  <atom elementType="C"
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                        x3="3.06918197"
                        y3="-1.99358963"
                        z3="0.76731372"/>
                  <atom elementType="C"
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                        x3="3.77273094"
                        y3="-0.92801882"
                        z3="0.15882299"/>
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                        x3="-1.21468343"
                        y3="-2.52760832"
                        z3="-0.20625793"/>
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                        x3="-0.90001761"
                        y3="-1.03376684"
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                        x3="-0.60296847"
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                        x3="-3.2895158"
                        y3="1.06837852"
                        z3="-1.09197539"/>
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                        id="a24"
                        x3="-4.31261371"
                        y3="0.27536824"
                        z3="0.136391"/>
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                        x3="-0.63470455"
                        y3="2.80598765"
                        z3="-0.19793216"/>
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                        z3="-1.31853891"/>
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                        y3="-1.51407784"
                        z3="-1.89157716"/>
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                        id="a28"
                        x3="-3.33571046"
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                        z3="-0.27651411"/>
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                        x3="-2.9624173"
                        y3="3.04866993"
                        z3="0.56700973"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.44400937"
                        y3="2.61350999"
                        z3="2.2330516"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.07218854"
                        y3="2.15338577"
                        z3="1.65477138"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.1731853"
                        y3="-2.79974598"
                        z3="1.49365054"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.21071227"
                        y3="3.19783806"
                        z3="-1.41411774"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.27004222"
                        y3="1.72396699"
                        z3="-1.10052937"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.62717605"
                        y3="-2.88452221"
                        z3="1.0780421"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.85497391"
                        y3="-0.99118557"
                        z3="0.00056788"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" 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/c1-16-8-18(2)12-6-9-7-17-11-5-3-4-10(13(9)11)14(12)15(16)19-16/h3-5,7,12,14-15,17H,6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,15,19,10,17,8,13,9,16,7,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,13.3/rA:37ONNCCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s6;s2s5;s6;s7;s5;s9;s10s12;s2;s9;s3s12;s3s13;s15;s16s18;s4;s6;s7;s8;s8;s10;s10;s11;s11;s11;s14;s14;s14;s15;s17;s3;s18;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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="-1.54438"
                        y3="-0.88722"
                        z3="-1.61426"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.49094"
                        y3="0.94787"
                        z3="0.92789"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.33841"
                        y3="1.42886"
                        z3="-0.81841"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.40975"
                        y3="-1.44467"
                        z3="-0.21131"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.75361"
                        y3="-0.9739"
                        z3="-0.67802"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5985"
                        y3="-0.63626"
                        z3="0.79747"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.01253"
                        y3="0.87796"
                        z3="0.8034"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.26369"
                        y3="0.38707"
                        z3="-0.2029"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.90479"
                        y3="-0.82289"
                        z3="0.61381"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.40824"
                        y3="1.73709"
                        z3="-0.37408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.80886"
                        y3="-1.96494"
                        z3="-1.12971"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.6040"
                        y3="0.23806"
                        z3="0.00143"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.07688"
                        y3="1.49123"
                        z3="-0.46808"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.01213"
                        y3="2.25707"
                        z3="1.35526"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.6588"
                        y3="-1.94839"
                        z3="1.00065"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.01399"
                        y3="0.2038"
                        z3="-0.22047"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.16364"
                        y3="2.20783"
                        z3="-0.96345"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.06918"
                        y3="-1.99359"
                        z3="0.76731"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.77273"
                        y3="-0.92802"
                        z3="0.15882"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.21468"
                        y3="-2.52761"
                        z3="-0.20626"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.90002"
                        y3="-1.03377"
                        z3="1.78945"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.60297"
                        y3="1.29699"
                        z3="1.74499"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.28952"
                        y3="1.06838"
                        z3="-1.09198"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.31261"
                        y3="0.27537"
                        z3="0.13639"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.63471"
                        y3="2.80599"
                        z3="-0.19793"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.89685"
                        y3="1.43375"
                        z3="-1.31854"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.47211"
                        y3="-1.51408"
                        z3="-1.89158"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.33571"
                        y3="-2.85673"
                        z3="-1.57463"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.43588"
                        y3="-2.28566"
                        z3="-0.27651"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.96242"
                        y3="3.04867"
                        z3="0.56701"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.44401"
                        y3="2.61351"
                        z3="2.23305"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.07219"
                        y3="2.15339"
                        z3="1.65477"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.17319"
                        y3="-2.79975"
                        z3="1.49365"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.21071"
                        y3="3.19784"
                        z3="-1.41412"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.27004"
                        y3="1.72397"
                        z3="-1.10053"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.62718"
                        y3="-2.88452"
                        z3="1.07804"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.85497"
                        y3="-0.99119"
                        z3="0.00057"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" 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/c1-16-8-18(2)12-6-9-7-17-11-5-3-4-10(13(9)11)14(12)15(16)19-16/h3-5,7,12,14-15,17H,6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,15,19,10,17,8,13,9,16,7,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,13.3/rA:37ONNCCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s6;s2s5;s6;s7;s5;s9;s10s12;s2;s9;s3s12;s3s13;s15;s16s18;s4;s6;s7;s8;s8;s10;s10;s11;s11;s11;s14;s14;s14;s15;s17;s3;s18;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-26037.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=000133945-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">000133945</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">0.000243 0.000058 0.014742 0.003381</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.550950e-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">1453.5122524041</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="-1.544383"
                                 y3="-0.887218"
                                 z3="-1.614261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.490936"
                                 y3="0.947869"
                                 z3="0.927886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.33841"
                                 y3="1.428858"
                                 z3="-0.81841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.409754"
                                 y3="-1.444674"
                                 z3="-0.21131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.753609"
                                 y3="-0.973895"
                                 z3="-0.678021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.598496"
                                 y3="-0.636263"
                                 z3="0.797466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.012532"
                                 y3="0.877956"
                                 z3="0.803401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.263689"
                                 y3="0.387073"
                                 z3="-0.202901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.904787"
                                 y3="-0.822894"
                                 z3="0.613807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.408242"
                                 y3="1.737094"
                                 z3="-0.374082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.808859"
                                 y3="-1.964938"
                                 z3="-1.129711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.603999"
                                 y3="0.238061"
                                 z3="0.001433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.076876"
                                 y3="1.491232"
                                 z3="-0.468075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.012132"
                                 y3="2.25707"
                                 z3="1.355256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.658802"
                                 y3="-1.948391"
                                 z3="1.000648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.013994"
                                 y3="0.203797"
                                 z3="-0.220466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.163642"
                                 y3="2.207828"
                                 z3="-0.963452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.069182"
                                 y3="-1.99359"
                                 z3="0.767314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.772731"
                                 y3="-0.928019"
                                 z3="0.158823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.214683"
                                 y3="-2.527608"
                                 z3="-0.206258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.900018"
                                 y3="-1.033767"
                                 z3="1.789454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.602968"
                                 y3="1.296987"
                                 z3="1.744988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.289516"
                                 y3="1.068379"
                                 z3="-1.091975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.312614"
                                 y3="0.275368"
                                 z3="0.136391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.634705"
                                 y3="2.805988"
                                 z3="-0.197932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.896854"
                                 y3="1.433749"
                                 z3="-1.318539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.472113"
                                 y3="-1.514078"
                                 z3="-1.891577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.33571"
                                 y3="-2.856727"
                                 z3="-1.57463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.435882"
                                 y3="-2.285664"
                                 z3="-0.276514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.962417"
                                 y3="3.04867"
                                 z3="0.56701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.444009"
                                 y3="2.61351"
                                 z3="2.233052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.072189"
                                 y3="2.153386"
                                 z3="1.654771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.173185"
                                 y3="-2.799746"
                                 z3="1.493651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.210712"
                                 y3="3.197838"
                                 z3="-1.414118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.270042"
                                 y3="1.723967"
                                 z3="-1.100529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.627176"
                                 y3="-2.884522"
                                 z3="1.078042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.854974"
                                 y3="-0.991186"
                                 z3="0.000568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" 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/c1-16-8-18(2)12-6-9-7-17-11-5-3-4-10(13(9)11)14(12)15(16)19-16/h3-5,7,12,14-15,17H,6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,15,19,10,17,8,13,9,16,7,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,13.3/rA:37ONNCCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s6;s2s5;s6;s7;s5;s9;s10s12;s2;s9;s3s12;s3s13;s15;s16s18;s4;s6;s7;s8;s8;s10;s10;s11;s11;s11;s14;s14;s14;s15;s17;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.275060 0.000000 5.462532 6.104275 0.000000 1.515636 2.861990 5.583083 0.000000 1.531759 2.518156 6.550239 1.498465 0.000000 2.602712 2.471399 4.730223 1.526203 2.633547 0.000000 3.040361 1.485282 4.675945 2.565547 2.941991 1.569815 0.000000 2.563546 1.479972 6.712070 2.606232 1.529103 3.025096 2.514223 0.000000 3.311625 3.842549 3.611669 2.534665 3.882716 1.525917 2.570009 4.416698 0.000000 3.117030 2.579847 3.785477 3.339636 3.597581 2.653591 1.577894 3.163137 3.041958 0.000000 2.554236 3.801983 7.918220 2.621038 1.516490 3.973137 4.431525 2.586144 5.153890 5.083327 0.000000 3.713358 4.258008 2.257946 3.458260 4.573756 2.499819 2.810490 4.874253 1.410505 2.537169 5.952455 0.000000 3.720452 3.869526 2.289358 3.856008 4.559994 2.989097 2.521584 4.486646 2.560325 1.508263 6.021070 1.438309 0.000000 4.567151 1.472514 6.763146 4.327199 3.826249 3.808956 2.490964 2.447044 5.037676 3.168790 4.963385 5.217078 4.542139 0.000000 4.268985 5.061022 4.187585 3.337455 4.820471 2.618847 3.893991 5.579771 1.408875 4.443574 5.868051 2.404580 3.785075 6.295179 0.000000 4.889967 5.672443 1.401270 4.720920 5.904368 3.846033 4.209003 6.280382 2.489751 3.753172 7.216749 1.427760 2.339065 6.558432 2.821272 0.000000 4.873634 5.179744 1.417008 5.164847 5.863803 4.338098 3.870195 5.774903 3.641118 2.680212 7.287687 2.263666 1.392828 5.671637 4.624577 2.300275 0.000000 5.308572 6.292287 3.781555 4.617346 6.085529 3.910896 4.990738 6.834773 2.465502 5.226209 7.134912 2.777337 4.199935 7.442860 1.430266 2.409827 4.633300 0.000000 5.605104 6.583611 2.588144 5.221310 6.579934 4.427258 5.155169 7.167393 2.905712 4.986717 7.759899 2.467370 3.676059 7.590165 2.493697 1.414408 3.698946 1.414455 0.000000 2.186791 3.872214 6.062921 1.100375 2.237158 2.228079 3.557828 3.562836 2.840899 4.343523 2.810536 3.954368 4.633667 5.344370 3.170021 5.034132 5.866070 4.425440 5.250359 0.000000 3.467270 2.683319 5.552454 2.105168 3.086716 1.110390 2.153983 3.402235 2.164240 3.549705 4.224921 3.329364 3.921756 3.934357 2.829543 4.570649 5.241416 4.209582 4.950225 2.512656 0.000000 4.116014 2.086615 4.703494 3.463338 3.956404 2.152969 1.109016 3.420768 2.836687 2.173032 5.402017 3.005331 2.785185 2.622541 4.025186 4.259165 3.977362 5.026771 5.158809 4.336944 2.350028 0.000000 2.672570 2.175337 6.643357 3.259526 2.151613 3.703698 2.968732 1.120401 4.907014 3.043730 3.077686 5.082466 4.430963 2.734752 6.161641 6.421936 5.572414 7.298332 7.444826 4.245062 4.293175 3.913842 0.000000 3.475556 2.096958 7.796175 3.392055 2.157411 3.881078 3.420315 1.108080 5.353072 4.200160 2.622166 5.918270 5.557905 2.665338 6.430385 7.335643 6.847331 7.748364 8.174439 4.191809 4.011516 4.170463 1.784511 0.000000 4.058728 2.857563 4.250544 4.320765 4.359788 3.583465 2.205159 3.572497 4.024642 1.106729 5.805618 3.412593 2.175102 2.892380 5.413029 4.481619 2.962189 6.138927 5.787536 5.365043 4.331722 2.460291 3.296456 4.476921 0.000000 2.427681 2.797070 4.264694 3.126394 3.107178 2.975138 2.196569 2.818171 3.474523 1.105784 4.479565 3.070222 2.149931 3.507341 4.832068 4.244205 3.176778 5.641531 5.437423 4.126807 3.968408 3.080628 2.430979 3.889227 1.790956 0.000000 3.006902 4.235046 8.415274 3.493731 2.172043 4.796501 4.995341 2.815367 5.972080 5.421066 1.106174 6.600956 6.469121 5.186041 6.792769 7.860376 7.664675 8.010666 8.516165 3.805048 5.151752 6.008076 2.950760 2.709282 6.021387 4.669104 0.000000 2.662591 4.631542 7.967558 2.749880 2.165134 4.248487 5.000004 3.522650 5.187249 5.578044 1.103227 6.038411 6.292863 5.902529 5.692300 7.177695 7.501075 6.874034 7.566684 2.545489 4.535729 5.978385 3.954940 3.700264 6.423166 4.941840 1.787337 0.000000 3.479366 3.960951 8.633130 3.141491 2.170711 4.312712 4.784771 2.919414 5.608486 5.693328 1.106331 6.551840 6.685218 5.032511 6.236190 7.855012 8.013555 7.582933 8.331509 3.231036 4.282266 5.622552 3.637133 2.597031 6.354529 5.238756 1.790275 1.794881 0.000000 4.718048 2.183092 6.651586 4.817332 4.216009 4.384058 2.927445 2.787046 5.472336 3.021539 5.360186 5.391804 4.451169 1.118228 6.820141 6.665651 5.415331 7.864140 7.832170 5.894692 4.734359 3.165916 2.603993 3.114429 2.462169 3.229522 5.398380 6.292828 5.598013 0.000000 5.278848 2.116606 6.644636 4.849067 4.630299 4.003480 2.665554 3.400406 5.064115 3.421929 5.842361 5.197042 4.577360 1.104690 6.258020 6.451067 5.622514 7.332737 7.449343 5.821733 3.985388 2.315356 3.762727 3.654392 3.036497 4.049608 6.177601 6.724364 5.853835 1.798279 0.000000 5.130463 2.117072 7.845925 4.849418 4.118308 4.536921 3.422434 2.687839 5.891701 4.208806 4.978280 6.214588 5.608725 1.106427 7.077903 7.584946 6.763405 8.305671 8.560122 5.791414 4.498750 3.574500 3.055230 2.426980 3.959128 4.409218 5.117305 6.006052 4.854616 1.793419 1.788042 0.000000 4.549951 5.271669 5.283457 3.378563 4.844544 2.881698 4.333508 5.720136 2.180391 5.154828 5.692073 3.411830 4.719125 6.565624 1.097124 3.917658 5.665171 2.184550 3.470269 2.943750 2.739407 4.472260 6.446980 6.433698 6.128146 5.487800 6.706870 5.454148 5.904185 7.222592 6.552415 7.216192 0.000000 5.552340 5.714266 2.180794 6.008947 6.526077 5.242431 4.548466 6.271883 4.688732 3.174014 7.935388 3.336490 2.256787 5.986032 5.711337 3.321799 1.088777 5.696187 4.683668 6.780338 6.151910 4.637885 5.906850 7.314280 3.119143 3.574648 8.190865 8.212571 8.691384 5.541514 5.942198 7.069923 6.745561 0.000000 6.394509 7.101241 1.017162 6.564380 7.535824 5.733736 5.678580 7.703903 4.555260 4.734368 8.881301 3.245000 3.263506 7.703579 4.971894 2.159418 2.165602 4.330258 2.977636 6.996986 6.533500 5.659108 7.587937 8.791496 5.103136 5.179630 9.356066 8.891287 9.620252 7.539495 7.548677 8.795959 6.065004 2.551759 0.000000 6.163014 7.220877 4.720716 5.395021 6.888300 4.794757 5.979846 7.734867 3.446335 6.304966 7.811173 3.873352 5.295444 8.401978 2.181015 3.405852 5.678174 1.096207 2.166577 5.021993 4.942356 5.985311 8.256817 8.597202 7.223133 6.697605 8.734714 7.451122 8.197948 8.881816 8.271741 9.219184 2.490379 6.724012 5.137861 0.000000 6.600777 7.653904 2.971078 6.284693 7.638803 5.522803 6.210142 8.237335 4.001045 5.940145 8.791344 3.475613 4.544893 8.618451 3.483090 2.205912 4.290256 2.186725 1.095575 6.264512 6.026762 6.169916 8.471610 9.255662 6.677912 6.379959 9.531431 8.546859 9.384692 8.817760 8.441147 9.608276 4.365290 5.151833 2.987744 2.500632 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="-1.433818"
                                 y3="-0.94917"
                                 z3="-1.555516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.345252"
                                 y3="0.947284"
                                 z3="0.954219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.466848"
                                 y3="1.362903"
                                 z3="-0.86483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.286365"
                                 y3="-1.475225"
                                 z3="-0.14177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.633216"
                                 y3="-1.009262"
                                 z3="-0.604663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.460918"
                                 y3="-0.647697"
                                 z3="0.839622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.86858"
                                 y3="0.868071"
                                 z3="0.815547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.132487"
                                 y3="0.364366"
                                 z3="-0.155189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.039508"
                                 y3="-0.84505"
                                 z3="0.644183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.273478"
                                 y3="1.697599"
                                 z3="-0.387569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.697383"
                                 y3="-2.005657"
                                 z3="-1.022381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.736463"
                                 y3="0.198651"
                                 z3="0.000392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.209506"
                                 y3="1.443146"
                                 z3="-0.491829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.856368"
                                 y3="2.268125"
                                 z3="1.357254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.79298"
                                 y3="-1.964778"
                                 z3="1.048433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.143827"
                                 y3="0.153166"
                                 z3="-0.235742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.293824"
                                 y3="2.143533"
                                 z3="-1.014974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.200559"
                                 y3="-2.021456"
                                 z3="0.801111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.901912"
                                 y3="-0.973071"
                                 z3="0.161051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.095745"
                                 y3="-2.558612"
                                 z3="-0.114177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.753359"
                                 y3="-1.021255"
                                 z3="1.843563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.44714"
                                 y3="1.306562"
                                 z3="1.742924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.165084"
                                 y3="1.025424"
                                 z3="-1.059201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.178142"
                                 y3="0.2650"
                                 z3="0.197758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.49359"
                                 y3="2.7712"
                                 z3="-0.233362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.773512"
                                 y3="1.375044"
                                 z3="-1.319601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.366947"
                                 y3="-1.569297"
                                 z3="-1.787165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.232768"
                                 y3="-2.909385"
                                 z3="-1.451939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.316483"
                                 y3="-2.304178"
                                 z3="-0.155451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.811882"
                                 y3="3.041404"
                                 z3="0.550722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.277328"
                                 y3="2.641898"
                                 z3="2.220588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.913551"
                                 y3="2.175923"
                                 z3="1.670374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.309186"
                                 y3="-2.802582"
                                 z3="1.565838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.340132"
                                 y3="3.122842"
                                 z3="-1.488518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.396596"
                                 y3="1.647437"
                                 z3="-1.163539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.758174"
                                 y3="-2.907548"
                                 z3="1.126034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.982112"
                                 y3="-1.044567"
                                 z3="-0.007296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" 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/c1-16-8-18(2)12-6-9-7-17-11-5-3-4-10(13(9)11)14(12)15(16)19-16/h3-5,7,12,14-15,17H,6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,15,19,10,17,8,13,9,16,7,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,13.3/rA:37ONNCCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s6;s2s5;s6;s7;s5;s9;s10s12;s2;s9;s3s12;s3s13;s15;s16s18;s4;s6;s7;s8;s8;s10;s10;s11;s11;s11;s14;s14;s14;s15;s17;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6946300 0.2919501 0.2436284</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= 10414 LenP2D= 34481.</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= 4.36D-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= 221 221 221 221 221 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">-803.838030335604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.900991909379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062961573775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.049966361431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148974452052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.543536296531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.506430064900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.060331695646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.516795399115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118172924136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057841228490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118846996103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000674071966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118938427583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091431481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118946575020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008147437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118886947689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059627331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118887228164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000280475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118887293125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118887537940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000244815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118887550409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118887551433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118887551665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.118887551650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-804.118887552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.001156005686e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.778665867834e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.720919127310e+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=334859039.</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= 3.54D+02 1.00D+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= 9.65D+01 1.98D+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= 4.27D-01 4.97D-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= 1.37D-04 9.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.01D-08 1.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.25D-12 9.01D-08.</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= 1.24D-15 2.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 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 181.17 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">227.812 -6.868 189.139 -5.234 -23.928 126.557</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">383.171 -4.916 366.498 -26.891 -84.080 243.493</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">PT3356.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jul  7 20:09:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.75337 -14.03394 -13.98678 -9.95393 -9.94368 -9.92778 -9.92744 -9.92224 -9.92181 -9.91049 -9.90749 -9.89931 -9.89751 -9.89339 -9.89120 -9.88853 -9.88734 -9.88558 -9.88335 -0.94553 -0.88512 -0.83755 -0.76589 -0.72798 -0.69784 -0.69170 -0.66337 -0.65119 -0.63552 -0.62085 -0.59339 -0.56524 -0.54183 -0.53367 -0.52761 -0.49201 -0.46645 -0.46033 -0.43828 -0.43470 -0.42242 -0.41254 -0.40841 -0.39467 -0.39000 -0.37600 -0.37042 -0.36764 -0.36193 -0.35932 -0.35563 -0.34553 -0.34456 -0.32935 -0.32236 -0.31651 -0.31502 -0.30373 -0.29003 -0.28623 -0.27727 -0.27269 -0.24459 -0.22999 -0.19895 -0.19127 -0.16995 -0.15546</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.03422 -0.00406 0.03458 0.05011 0.05206 0.05751 0.08069 0.09398 0.09906 0.10526 0.11058 0.11355 0.11917 0.12143 0.12772 0.13009 0.13647 0.14295 0.14513 0.15742 0.15976 0.16267 0.16732 0.17026 0.18006 0.18477 0.19018 0.19982 0.20407 0.20880 0.21909 0.22538 0.22692 0.22980 0.23818 0.24735 0.24963 0.25552 0.25853 0.27193 0.27422 0.28235 0.28864 0.29452 0.29878 0.31215 0.32002 0.32434 0.33255 0.33617 0.34035 0.35189 0.35879 0.36434 0.37267 0.37573 0.38401 0.38659 0.39864 0.40075 0.40160 0.40984 0.41718 0.42199 0.42705 0.42965 0.43407 0.44209 0.45516 0.46486 0.48107 0.48258 0.49378 0.51054 0.51913 0.52532 0.53005 0.54805 0.56252 0.56911 0.59479 0.59803 0.60275 0.61696 0.62385 0.63455 0.65071 0.65765 0.67569 0.70115 0.72339 0.73247 0.75158 0.76156 0.79760 0.82371 0.83281 0.84308 0.85757 0.87708 0.88827 0.89465 0.90915 0.92110 0.94178 0.96425 0.96949 0.97544 0.98313 1.00283 1.01496 1.02445 1.04306 1.06380 1.07123 1.08976 1.09420 1.10641 1.11986 1.13614 1.14779 1.15695 1.16714 1.19052 1.20747 1.23054 1.23920 1.25873 1.28365 1.29980 1.31703 1.34675 1.39805 1.44528 1.47605 1.47981 1.51203 1.63006 1.70406 22.32637 22.45984 22.53469 22.57223 22.58476 22.60678 22.62469 22.63593 22.64308 22.67189 22.68663 22.70603 22.71742 22.73301 22.78388 22.83468 31.50343 31.57304 41.53809</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">-0.306356 -0.088988 -0.406722 -0.218194 0.387493 -0.261055 -0.197218 -0.454663 0.503692 -0.591972 -0.789354 -0.202533 0.402809 -0.640004 -0.484021 0.231316 -0.450328 -0.206192 -0.370506 0.228184 0.233400 0.235619 0.200638 0.215487 0.209017 0.262615 0.225899 0.238669 0.220147 0.194333 0.225810 0.220944 0.229621 0.262856 0.300677 0.213273 0.225606</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">-0.306356 -0.088988 -0.106045 0.009990 0.387493 -0.027655 0.038401 -0.038538 0.503692 -0.120340 -0.104639 -0.202533 0.402809 0.001083 -0.254399 0.231316 -0.187472 0.007081 -0.144900</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">-3.45233306e-02 6.01418617e-01 2.59167565e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.27812490e+02 -6.86820693e+00 1.89139258e+02 -5.23403111e+00 -2.39284273e+01 1.26557176e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.0885 -7.6944 -0.0005 -0.0002 0.0006 5.6495 56.0988 74.6794 108.6173</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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               <property>
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                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" 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/c1-16-8-18(2)12-6-9-7-17-11-5-3-4-10(13(9)11)14(12)15(16)19-16/h3-5,7,12,14-15,17H,6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,15,19,10,17,8,13,9,16,7,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,13.3/rA:37ONNCCCCCC3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s2s6;s2s5;s6;s7;s5;s9;s10s12;s2;s9;s3s12;s3s13;s15;s16s18;s4;s6;s7;s8;s8;s10;s10;s11;s11;s11;s14;s14;s14;s15;s17;s3;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
