<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000188573</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.74297"
                        y3="0.88977"
                        z3="0.65651"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.44826"
                        y3="-0.43212"
                        z3="-2.32885"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.34284"
                        y3="-1.36274"
                        z3="2.41436"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.16667"
                        y3="0.81753"
                        z3="-0.55974"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.49534"
                        y3="-1.99516"
                        z3="0.22024"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.91756"
                        y3="-0.00555"
                        z3="-0.03547"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.0398"
                        y3="-0.49036"
                        z3="0.83598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.22406"
                        y3="1.35775"
                        z3="-0.59034"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.08995"
                        y3="0.63555"
                        z3="0.86957"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6816"
                        y3="1.66688"
                        z3="-0.20177"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.77805"
                        y3="-0.67848"
                        z3="-0.28339"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.30276"
                        y3="0.98204"
                        z3="0.91003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.35296"
                        y3="1.29663"
                        z3="-1.32053"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.32582"
                        y3="-0.13367"
                        z3="-1.15007"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.62327"
                        y3="0.3639"
                        z3="1.39839"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.63892"
                        y3="0.66527"
                        z3="-0.76459"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.28348"
                        y3="-2.24791"
                        z3="1.57518"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.66078"
                        y3="-0.72255"
                        z3="1.85538"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.46547"
                        y3="-1.43293"
                        z3="0.44389"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.07887"
                        y3="1.39012"
                        z3="-1.68811"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.52619"
                        y3="2.11096"
                        z3="-0.17233"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.11936"
                        y3="1.10456"
                        z3="1.86899"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.1028"
                        y3="0.2440"
                        z3="0.68048"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.34021"
                        y3="1.59059"
                        z3="-1.08493"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.78528"
                        y3="2.69762"
                        z3="0.17496"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.28347"
                        y3="2.07247"
                        z3="1.13506"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.44222"
                        y3="0.5193"
                        z3="1.45529"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.22881"
                        y3="1.05391"
                        z3="-2.40268"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.39358"
                        y3="2.40493"
                        z3="-1.22823"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.6208"
                        y3="-0.73618"
                        z3="1.31784"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.86484"
                        y3="0.66536"
                        z3="2.43393"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.54824"
                        y3="1.16229"
                        z3="-1.14724"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.68823"
                        y3="-0.41918"
                        z3="-0.96364"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.41096"
                        y3="-2.72028"
                        z3="-0.49044"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.06841"
                        y3="-3.3029"
                        z3="1.81086"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.13999999999993</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/C12H18N2O3/c15-9-13-11(10-3-1-2-4-10)12(16)14-5-7-17-8-6-14/h9,13H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,12,13,15,16,17,6,11,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:35OO1O1NNC3CCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s5s6;s4;s4;s2s4s11;s1s12;s1s13;s3s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;/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-7367.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=000188573.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000188573</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 14 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="35">15.9949146 15.9949146 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 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="35">0 0 0 2 2 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="35">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">15 16 14 17 12 13 14 11 17 34 7 8 11 9 18 19 10 20 21 10 22 23 24 25 14 15 26 27 16 28 29 30 31 32 33 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4424 1.4425 1.2221 1.2212 1.4852 1.4885 1.4001 1.4378 1.3945 1.0188 1.5013 1.5035 1.3464 1.54 1.1121 1.1061 1.5398 1.1078 1.1086 1.5421 1.1044 1.1022 1.1043 1.1023 1.5055 1.5376 1.1136 1.1189 1.5367 1.116 1.1129 1.103 1.1053 1.1047 1.1037 1.1022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">15 12 12 13 11 11 17 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 5 5 6 4 4 4 15 15 26 4 4 4 16 16 28 2 2 4 1 1 1 12 12 30 1 1 1 13 13 32 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">16 13 14 14 17 34 34 8 11 11 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 6 14 14 15 26 27 26 27 27 16 28 29 28 29 29 4 11 11 12 30 31 30 31 31 13 32 33 32 33 33 5 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">113.2014 113.3987 123.198 118.8027 122.4253 115.0703 122.424 110.7728 125.3192 123.9029 106.6366 110.1658 110.9226 111.4113 111.6131 106.1526 106.3724 111.438 110.4005 111.6086 111.3654 105.7402 107.0509 110.3883 111.2946 110.5923 111.206 106.3574 106.9603 110.4166 111.2849 110.576 111.2855 106.3683 124.0297 112.8849 123.0722 110.3939 107.8693 111.4675 110.1422 109.8437 107.0475 110.4743 109.692 107.8933 110.7657 110.4031 107.5229 120.8255 122.7073 116.3259 110.8992 109.1334 102.2856 112.075 112.0632 109.9336 110.661 102.231 109.1098 112.2519 112.077 110.0498 121.9334 123.8044 114.2611</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">16 16 16 15 15 15 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 17 17 34 34 11 11 34 34 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 6 6 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">15 15 15 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">12 30 31 13 32 33 15 26 27 15 26 27 16 28 29 16 28 29 2 11 2 11 6 14 6 14 3 35 3 35 9 18 19 9 18 19 10 20 21 10 20 21 5 14 5 14 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 2 4 2 4 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">58.173 -65.7642 177.8204 -58.2347 -177.9606 65.5288 51.875 -68.5135 174.243 -103.6994 135.9121 18.6687 -52.1043 -174.4882 68.6657 104.6377 -17.7462 -134.5923 164.3153 -19.8912 9.9789 -174.2276 68.1975 -113.0941 -114.9908 63.7175 -0.91 179.4657 -177.4884 2.8873 1.7128 122.7522 -120.0096 -177.4883 -56.4489 60.7893 7.5978 129.4493 -113.3586 -173.1876 -51.3361 65.856 -2.4152 179.0049 178.4848 -0.0951 -10.3513 110.0773 -132.0615 -130.5925 -10.164 107.6973 110.9326 -128.6388 -10.7776 -13.8451 106.5246 -135.5886 -135.5881 -15.2184 102.6684 106.4899 -133.1404 -15.2536 15.0009 -105.2669 136.744 -105.2975 134.4347 16.4456 136.7668 16.499 -101.4901 -81.4237 102.8694 97.2989 -78.408 -53.4249 68.8149 -167.0364 65.5911 -172.1692 -48.0204 -176.7413 -54.5016 69.6472 53.6655 167.1761 -68.3744 175.4179 -71.0714 53.378 -65.5959 47.9147 172.3642</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8856 LenP2D= 29218.</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= 206 RedAO= T EigKep= 1.09D-03 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 13 out of a maximum of 208</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00204 0.00269 0.00517 0.00586 0.00750 0.00976 0.01284 0.01456 0.01509 0.01623 0.01854 0.02102 0.02357 0.02939 0.03193 0.03294 0.03820 0.04163 0.04519 0.04657 0.04906 0.05035 0.05104 0.05122 0.05481 0.05549 0.05665 0.05841 0.06146 0.06203 0.06243 0.06338 0.06760 0.06941 0.07136 0.08180 0.08587 0.08823 0.08921 0.08990 0.09054 0.09088 0.10066 0.10877 0.11384 0.11643 0.11736 0.13155 0.14786 0.15988 0.16533 0.16907 0.20616 0.21058 0.21863 0.22296 0.23651 0.24258 0.24487 0.25830 0.26700 0.26969 0.27498 0.27578 0.28261 0.28556 0.30782 0.31048 0.31176 0.31636 0.32007 0.32165 0.32280 0.32323 0.32357 0.32774 0.32832 0.32995 0.33101 0.33179 0.33200 0.33207 0.33222 0.33330 0.33340 0.33422 0.33441 0.33724 0.36682 0.37863 0.38172 0.42076 0.43526 0.44593 0.46310 0.50770 0.59550 0.81692 0.95063</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.56462125D-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">0.00207066 0.00000299 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000191 0.00000086 0.00000086</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">2.77825 2.78733 2.42382 2.38882 2.79785 2.80429 2.61987 2.71878 2.61490 1.94457 2.88100 2.88485 2.58833 2.93692 2.09011 2.09702 2.93305 2.08624 2.09890 2.93135 2.09149 2.08570 2.09148 2.08691 2.85388 2.92002 2.09250 2.08236 2.91089 2.08348 2.09231 2.10137 2.08341 2.08242 2.09932 2.10558 1.91721 1.98970 2.18548 2.08199 2.23091 1.97422 2.06244 1.90114 2.17617 2.20078 1.83837 1.93895 1.90772 1.98366 1.94678 1.84903 1.80720 1.97620 1.92508 1.98651 1.89825 1.86984 1.82006 1.91798 1.96382 1.91598 1.97010 1.87584 1.80050 1.91757 1.96475 1.92263 1.97500 1.88277 2.15201 1.91195 2.19780 1.91426 1.90916 1.91258 1.90926 1.91380 1.90471 1.92462 1.88451 1.89340 1.93484 1.91088 1.91499 2.12648 2.06300 2.09369 1.94689 1.91839 1.84370 1.91464 1.92942 1.90956 1.93416 1.84188 1.91756 1.93792 1.91911 1.91184 2.20361 2.13863 1.94094 1.04158 -1.08612 3.13874 -1.03895 -3.13825 1.08535 0.91240 -1.18162 3.01413 -1.98287 2.20630 0.11886 -0.92256 -3.03889 1.17000 1.98860 -0.12773 -2.20203 2.77673 -0.35793 -0.10660 3.04193 0.91705 -2.43398 -2.41911 0.51304 -0.05007 3.09299 -2.98855 0.15451 0.01633 2.17149 -2.07744 3.05504 -1.07298 0.96127 0.38594 2.54561 -1.64252 -2.65095 -0.49127 1.60378 0.01716 -2.88006 3.03823 0.14102 -0.41385 1.63880 -2.55487 -2.54030 -0.48765 1.60186 1.65391 -2.57663 -0.48712 -0.63406 1.41565 -2.76890 -2.78696 -0.73725 1.36138 1.41327 -2.82021 -0.72157 0.65050 -1.39565 2.77845 -1.40353 2.83351 0.72443 2.78741 0.74126 -1.36782 -0.71255 2.42236 2.21277 -0.93550 -0.96378 1.16609 -3.00975 1.13018 -3.02314 -0.91579 -3.06476 -0.93490 1.17245 0.96858 3.00969 -1.15481 3.05465 -1.18742 0.93126 -1.11340 0.92772 3.04640</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">0.00001 0.00005 0.00006 -0.00006 0.00012 0.00000 -0.00001 0.00012 -0.00006 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00004 -0.00002 0.00004 -0.00001 0.00011 0.00001 -0.00001 -0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00005 -0.00006 -0.00011 0.00004 0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00009 0.00002 0.00007 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00007 -0.00001 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">-0.00001 0.00001 0.00000 0.00003 0.00006 0.00003 0.00001 -0.00005 0.00005 -0.00002 -0.00003 0.00004 0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00002 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00012 0.00004 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00008 0.00009 -0.00020 -0.00016 0.00003 -0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00005 0.00006 -0.00005 0.00000 0.00003 0.00003 -0.00001 0.00006 -0.00005 0.00005 -0.00008 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00005 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00010 0.00000 0.00004 0.00004 0.00008 0.00001 0.00010 -0.00013 -0.00007 -0.00003 0.00013 0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00004 -0.00008 -0.00002 0.00005 0.00004 -0.00003 0.00004 -0.00003 -0.00007 0.00010 -0.00010 -0.00008 -0.00012 0.00012 0.00012 0.00006 0.00034 0.00039 0.00036 0.00197 0.00202 0.00199 -0.00039 -0.00037 -0.00050 -0.00194 -0.00192 -0.00205 -0.00112 -0.00142 0.00061 0.00032 0.00025 0.00026 -0.00007 -0.00006 -0.00007 -0.00005 0.00027 0.00029 0.00018 0.00011 0.00014 0.00017 0.00010 0.00013 -0.00022 -0.00026 -0.00032 -0.00020 -0.00025 -0.00031 0.00001 -0.00001 0.00000 -0.00003 -0.00007 -0.00006 -0.00006 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00016 0.00015 0.00014 0.00018 0.00017 0.00016 0.00027 0.00026 0.00025 -0.00006 -0.00004 0.00001 -0.00004 -0.00003 0.00003 -0.00003 -0.00002 0.00004 0.00043 0.00072 0.00045 0.00074 -0.00012 -0.00012 -0.00007 -0.00024 -0.00024 -0.00020 -0.00011 -0.00011 -0.00006 0.00015 0.00011 0.00016 0.00023 0.00018 0.00024 0.00032 0.00028 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="198">0.00006 0.00013 0.00010 -0.00001 0.00037 -0.00001 0.00000 0.00029 -0.00013 0.00009 0.00000 -0.00004 -0.00003 0.00011 -0.00005 0.00001 0.00009 -0.00004 0.00011 0.00006 0.00010 -0.00005 0.00011 -0.00004 0.00028 0.00008 -0.00003 -0.00016 0.00009 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00012 0.00005 -0.00011 -0.00014 -0.00019 -0.00049 0.00017 0.00017 0.00010 0.00005 -0.00005 -0.00004 0.00004 -0.00006 0.00000 0.00000 0.00006 -0.00013 -0.00024 -0.00006 0.00020 0.00022 0.00001 -0.00003 0.00002 -0.00007 0.00000 0.00007 0.00001 0.00004 0.00005 -0.00007 -0.00004 0.00008 -0.00005 -0.00026 0.00023 0.00013 -0.00004 -0.00016 0.00030 0.00001 -0.00012 0.00002 -0.00020 0.00008 0.00003 0.00014 -0.00008 0.00004 -0.00010 0.00009 0.00001 0.00009 0.00001 0.00003 -0.00016 0.00008 -0.00005 -0.00002 -0.00008 -0.00007 0.00002 0.00012 0.00002 -0.00019 0.00034 -0.00014 -0.00033 -0.00020 -0.00016 -0.00003 0.00001 0.00007 0.00026 0.00037 0.00027 0.00235 0.00246 0.00235 -0.00057 -0.00066 -0.00077 -0.00251 -0.00261 -0.00272 -0.00217 -0.00274 0.00001 -0.00056 0.00111 0.00161 0.00021 0.00071 -0.00043 -0.00087 0.00052 0.00008 -0.00027 -0.00028 -0.00022 0.00077 0.00076 0.00082 0.00025 0.00027 0.00009 -0.00081 -0.00079 -0.00098 -0.00044 -0.00102 0.00079 0.00021 0.00018 0.00017 0.00015 0.00016 0.00015 0.00013 0.00008 0.00007 0.00006 -0.00014 -0.00015 -0.00023 0.00012 0.00012 0.00004 -0.00018 -0.00018 -0.00026 0.00000 -0.00006 -0.00001 -0.00001 -0.00006 -0.00002 -0.00007 -0.00012 -0.00008 -0.00049 0.00005 -0.00004 0.00051 0.00024 0.00020 0.00009 0.00002 -0.00001 -0.00013 -0.00003 -0.00006 -0.00018 0.00047 0.00038 0.00049 0.00054 0.00044 0.00055 0.00062 0.00052 0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">0.00005 0.00014 0.00010 0.00002 0.00042 0.00002 0.00001 0.00024 -0.00008 0.00007 -0.00004 0.00000 -0.00001 0.00009 -0.00002 -0.00001 0.00004 -0.00002 0.00008 0.00003 0.00008 -0.00004 0.00010 -0.00003 0.00015 0.00012 -0.00006 -0.00015 0.00011 -0.00006 -0.00005 -0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00014 -0.00032 -0.00031 -0.00017 -0.00053 0.00014 0.00019 0.00010 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00005 0.00000 0.00009 -0.00009 -0.00025 0.00000 0.00015 0.00028 -0.00006 -0.00003 0.00000 -0.00004 0.00001 0.00005 0.00001 0.00009 0.00002 -0.00002 -0.00006 0.00006 -0.00007 -0.00024 0.00024 0.00010 -0.00008 -0.00026 0.00029 0.00004 -0.00009 0.00009 -0.00020 0.00018 -0.00010 0.00007 -0.00011 0.00016 -0.00008 0.00012 -0.00003 0.00007 0.00003 -0.00001 -0.00018 0.00010 -0.00001 -0.00009 -0.00010 -0.00002 0.00006 0.00009 0.00005 -0.00022 0.00026 -0.00004 -0.00044 -0.00028 -0.00028 0.00009 0.00013 0.00013 0.00060 0.00076 0.00062 0.00432 0.00447 0.00434 -0.00096 -0.00103 -0.00127 -0.00446 -0.00453 -0.00477 -0.00329 -0.00416 0.00062 -0.00024 0.00136 0.00187 0.00014 0.00065 -0.00050 -0.00092 0.00079 0.00037 -0.00009 -0.00018 -0.00008 0.00094 0.00086 0.00095 0.00003 0.00001 -0.00024 -0.00102 -0.00104 -0.00129 -0.00043 -0.00103 0.00079 0.00018 0.00011 0.00011 0.00009 0.00017 0.00017 0.00015 0.00009 0.00009 0.00008 0.00002 0.00000 -0.00009 0.00030 0.00029 0.00019 0.00010 0.00008 -0.00001 -0.00006 -0.00010 0.00000 -0.00005 -0.00009 0.00001 -0.00010 -0.00014 -0.00004 -0.00006 0.00077 0.00042 0.00125 0.00012 0.00008 0.00002 -0.00022 -0.00026 -0.00032 -0.00014 -0.00017 -0.00024 0.00063 0.00048 0.00065 0.00077 0.00062 0.00079 0.00094 0.00079 0.00096</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">2.77830 2.78747 2.42392 2.38884 2.79827 2.80431 2.61987 2.71902 2.61481 1.94464 2.88096 2.88485 2.58832 2.93701 2.09008 2.09701 2.93309 2.08622 2.09898 2.93138 2.09157 2.08566 2.09157 2.08688 2.85404 2.92015 2.09244 2.08221 2.91100 2.08342 2.09227 2.10136 2.08338 2.08242 2.09927 2.10563 1.91736 1.98938 2.18517 2.08182 2.23037 1.97436 2.06263 1.90124 2.17619 2.20076 1.83835 1.93894 1.90772 1.98361 1.94678 1.84912 1.80710 1.97595 1.92508 1.98666 1.89852 1.86978 1.82002 1.91798 1.96378 1.91599 1.97015 1.87585 1.80059 1.91760 1.96473 1.92257 1.97506 1.88270 2.15177 1.91219 2.19791 1.91418 1.90890 1.91287 1.90930 1.91371 1.90481 1.92442 1.88469 1.89331 1.93490 1.91077 1.91515 2.12639 2.06312 2.09365 1.94696 1.91842 1.84370 1.91445 1.92952 1.90955 1.93407 1.84178 1.91754 1.93798 1.91920 1.91189 2.20339 2.13889 1.94090 1.04114 -1.08639 3.13846 -1.03886 -3.13813 1.08548 0.91300 -1.18086 3.01476 -1.97855 2.21077 0.12320 -0.92352 -3.03992 1.16873 1.98414 -0.13226 -2.20680 2.77343 -0.36209 -0.10598 3.04169 0.91841 -2.43210 -2.41898 0.51369 -0.05057 3.09207 -2.98776 0.15488 0.01623 2.17132 -2.07752 3.05597 -1.07213 0.96223 0.38597 2.54562 -1.64275 -2.65197 -0.49232 1.60249 0.01673 -2.88109 3.03902 0.14120 -0.41374 1.63890 -2.55478 -2.54013 -0.48748 1.60202 1.65400 -2.57654 -0.48704 -0.63404 1.41565 -2.76899 -2.78666 -0.73697 1.36157 1.41336 -2.82013 -0.72159 0.65044 -1.39575 2.77845 -1.40357 2.83342 0.72444 2.78731 0.74112 -1.36786 -0.71261 2.42313 2.21319 -0.93426 -0.96366 1.16617 -3.00973 1.12996 -3.02340 -0.91611 -3.06490 -0.93507 1.17221 0.96921 3.01017 -1.15416 3.05542 -1.18680 0.93205 -1.11246 0.92851 3.04736</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000123 0.000027 0.008451 0.002071</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">-4.696147e-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">15 16 14 17 12 13 14 11 17 34 7 8 11 9 18 19 10 20 21 10 22 23 24 25 14 15 26 27 16 28 29 30 31 32 33 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4702 1.475 1.2826 1.2641 1.4806 1.484 1.3864 1.4387 1.3837 1.029 1.5246 1.5266 1.3697 1.5542 1.106 1.1097 1.5521 1.104 1.1107 1.5512 1.1068 1.1037 1.1068 1.1043 1.5102 1.5452 1.1073 1.1019 1.5404 1.1025 1.1072 1.112 1.1025 1.102 1.1109 1.1142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">15 12 12 13 11 11 17 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 5 5 6 4 4 4 15 15 26 4 4 4 16 16 28 2 2 4 1 1 1 12 12 30 1 1 1 13 13 32 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">16 13 14 14 17 34 34 8 11 11 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 6 14 14 15 26 27 26 27 27 16 28 29 28 29 29 4 11 11 12 30 31 30 31 31 13 32 33 32 33 33 5 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">109.8482 114.0011 125.2188 119.2892 127.8215 113.1147 118.169 108.9275 124.6851 126.0952 105.331 111.0937 109.3046 113.6555 111.5425 105.9418 103.5449 113.2278 110.2988 113.8187 108.7615 107.1342 104.2816 109.8922 112.5185 109.7774 112.8784 107.4776 103.161 109.8688 112.5721 110.1586 113.1594 107.875 123.3012 109.5466 125.9247 109.6789 109.3866 109.5829 109.3923 109.6528 109.132 110.2726 107.9742 108.4841 110.858 109.4854 109.7206 121.8381 118.2014 119.9594 111.5485 109.9155 105.6365 109.7005 110.5477 109.4097 110.8193 105.5322 109.8679 111.0348 109.9569 109.5403 126.2575 122.5346 111.2079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">16 16 16 15 15 15 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 17 17 34 34 11 11 34 34 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 6 6 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">15 15 15 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">12 30 31 13 32 33 15 26 27 15 26 27 16 28 29 16 28 29 2 11 2 11 6 14 6 14 3 35 3 35 9 18 19 9 18 19 10 20 21 10 20 21 5 14 5 14 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 2 4 2 4 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">59.6782 -62.2299 179.8365 -59.5273 -179.8087 62.1862 52.2769 -67.7016 172.6971 -113.6099 126.4115 6.8102 -52.8588 -174.1154 67.0361 113.9381 -7.3185 -126.1669 159.0947 -20.5081 -6.1077 174.2895 52.5433 -139.4566 -138.605 29.3951 -2.8689 177.2154 -171.2314 8.8529 0.9355 124.4174 -119.0284 175.0407 -61.4774 55.0768 22.1125 145.8529 -94.1092 -151.8883 -28.148 91.8899 0.9832 -165.015 174.078 8.0797 -23.7119 93.8961 -146.3835 -145.5484 -27.9404 91.78 94.7619 -147.6301 -27.9097 -36.3289 81.111 -158.6462 -159.6813 -42.2414 78.0014 80.9741 -161.586 -41.3432 37.271 -79.9647 159.1937 -80.4161 162.3482 41.5067 159.7067 42.471 -78.3705 -40.8262 138.7909 126.7825 -53.6005 -55.2202 66.8119 -172.4458 64.7548 -173.213 -52.4707 -175.598 -53.5658 67.1765 55.4954 172.4425 -66.1659 175.0186 -68.0343 53.3573 -63.7929 53.1542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.742969"
                                 y3="0.889766"
                                 z3="0.656507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.448256"
                                 y3="-0.432116"
                                 z3="-2.328853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.342844"
                                 y3="-1.362742"
                                 z3="2.414356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.166671"
                                 y3="0.817534"
                                 z3="-0.559738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.495339"
                                 y3="-1.995157"
                                 z3="0.220239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.917563"
                                 y3="-0.005546"
                                 z3="-0.035466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.039801"
                                 y3="-0.490364"
                                 z3="0.835981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.224063"
                                 y3="1.357753"
                                 z3="-0.590335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.089954"
                                 y3="0.635546"
                                 z3="0.869565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.681595"
                                 y3="1.666877"
                                 z3="-0.201765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.778049"
                                 y3="-0.678484"
                                 z3="-0.283388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.302762"
                                 y3="0.982035"
                                 z3="0.91003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.352957"
                                 y3="1.296632"
                                 z3="-1.320526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.325824"
                                 y3="-0.133669"
                                 z3="-1.150073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.623268"
                                 y3="0.363896"
                                 z3="1.398391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.638915"
                                 y3="0.665266"
                                 z3="-0.764589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.283479"
                                 y3="-2.247907"
                                 z3="1.57518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.660779"
                                 y3="-0.722546"
                                 z3="1.855382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.465467"
                                 y3="-1.432934"
                                 z3="0.443885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.078869"
                                 y3="1.390123"
                                 z3="-1.688109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.526192"
                                 y3="2.110962"
                                 z3="-0.172328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.119362"
                                 y3="1.104559"
                                 z3="1.868985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.102803"
                                 y3="0.244001"
                                 z3="0.680484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.340208"
                                 y3="1.590585"
                                 z3="-1.084932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.785284"
                                 y3="2.697619"
                                 z3="0.174962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.283467"
                                 y3="2.072468"
                                 z3="1.135056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.442223"
                                 y3="0.519298"
                                 z3="1.455291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.228814"
                                 y3="1.053911"
                                 z3="-2.402682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.39358"
                                 y3="2.404926"
                                 z3="-1.228228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.620804"
                                 y3="-0.736177"
                                 z3="1.317842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.86484"
                                 y3="0.665355"
                                 z3="2.433933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.548243"
                                 y3="1.162287"
                                 z3="-1.147241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.688226"
                                 y3="-0.419181"
                                 z3="-0.963635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.410959"
                                 y3="-2.720279"
                                 z3="-0.490436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.068407"
                                 y3="-3.302899"
                                 z3="1.810858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O3/c15-9-13-11(10-3-1-2-4-10)12(16)14-5-7-17-8-6-14/h9,13H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,12,13,15,16,17,6,11,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:35OO1O1NNC3CCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s5s6;s4;s4;s2s4s11;s1s12;s1s13;s3s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.638414 0.000000 4.985749 4.897952 0.000000 2.849874 2.281998 3.984655 0.000000 5.145519 3.135497 2.288526 3.358850 0.000000 5.772524 3.322452 3.212997 3.234938 2.458995 0.000000 6.924084 4.710213 3.244363 4.620934 3.019574 1.501295 0.000000 6.113845 3.656141 4.468584 3.433635 3.858435 1.503465 2.472922 0.000000 7.839943 5.653771 4.518890 5.450517 4.501497 2.439132 1.540007 2.476780 0.000000 7.514299 5.097641 5.212479 4.935100 4.872454 2.436486 2.478408 1.539787 1.542125 0.000000 4.876722 2.397592 2.816990 2.469084 1.437774 1.346404 2.530592 2.516234 3.744955 3.733358 0.000000 2.455076 3.635982 3.235583 1.485193 3.545793 3.498539 4.585989 3.851072 5.403987 5.152564 2.917421 0.000000 2.450782 2.762821 5.318736 1.488492 4.617642 4.645900 6.076653 4.635302 6.837005 6.148538 3.844468 2.485410 0.000000 3.998504 1.222122 3.829216 1.400109 2.452998 2.508296 3.924165 3.006588 4.916271 4.494515 1.505491 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <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>
                     </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="206">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">1.13234 0.85942 0.94539 0.88089 1.15250 1.29891 0.98375 0.35828 0.45009 0.16911 1.13242 0.85926 0.96837 0.84492 1.21969 1.13036 1.06502 0.41655 0.38589 0.21107 1.13244 0.85927 0.96823 0.85611 1.03712 1.17718 1.19629 0.38217 0.30418 0.33553 1.15929 0.83098 0.82678 0.70923 1.01661 1.08583 0.95045 0.22475 0.27121 0.07147 1.15917 0.83108 0.82517 0.72825 1.16033 0.97620 0.97750 0.48714 0.16331 0.11119 1.17447 0.81376 0.76393 0.37251 0.88829 0.87819 0.79229 -0.06680 -0.06457 0.08299 1.17423 0.81415 0.72270 0.65531 0.86919 0.90562 0.91811 0.12220 0.15882 0.21775 1.17423 0.81414 0.72372 0.66460 0.88616 0.87947 0.92625 0.11338 0.14818 0.22995 1.17428 0.81424 0.72441 0.61664 0.90298 0.85898 0.90244 0.17667 0.10776 0.17690 1.17429 0.81424 0.72468 0.61565 0.86330 0.90671 0.89406 0.11538 0.18068 0.16648 1.17421 0.81397 0.73911 0.43467 0.92244 0.81151 0.88374 0.03384 -0.00652 0.14627 1.17429 0.81419 0.73029 0.65380 0.93417 0.94570 0.76581 0.13018 0.18411 0.06012 1.17429 0.81423 0.73190 0.62576 0.80110 0.91896 0.92323 0.04920 0.17450 0.16222 1.17446 0.81387 0.78986 0.25433 0.85213 0.79291 0.87748 0.13671 0.12720 0.06951 1.17439 0.81415 0.74947 0.58385 0.78711 0.92032 0.89173 0.05971 0.17367 0.15048 1.17439 0.81418 0.74874 0.58550 0.92691 0.95167 0.72201 0.14084 0.19646 0.04829 1.17452 0.81422 0.79811 0.36779 0.74168 0.94636 0.83911 0.16257 0.13902 0.10205 0.50562 0.22337 0.51024 0.25759 0.50979 0.23723 0.51004 0.24852 0.51652 0.25474 0.51714 0.25824 0.51674 0.25459 0.51682 0.25892 0.51057 0.26920 0.49709 0.21570 0.49987 0.24745 0.50979 0.26405 0.51693 0.28675 0.51380 0.26024 0.51441 0.26355 0.51621 0.27955 0.49229 0.19416 0.51571 0.28480</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6913 -0.7423 -0.0963</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8495</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.9247 -88.9138 -114.5749</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9753 3.5149 -1.8388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2131 12.2240 -13.4371 1.9753 3.5149 -1.8388</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.2639 -66.4195 -30.5810 -6.0358 -18.4230 -37.5843 -15.9895 6.4213 -9.4285 10.1735</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3729.0621 -848.6469 -1101.2039 97.3878 2.9215 50.1837 124.3725 -143.8358 155.7118 -771.4841 -739.2424 -318.0615 12.6154 -28.2189 14.0614</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.717499"
                                 y3="1.645875"
                                 z3="0.436628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.751648"
                                 y3="-1.208955"
                                 z3="-1.940127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.39882"
                                 y3="-2.506162"
                                 z3="2.358448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.221713"
                                 y3="0.645793"
                                 z3="-0.605137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.737672"
                                 y3="-2.286223"
                                 z3="0.100963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.761525"
                                 y3="-0.042362"
                                 z3="0.26411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.08643"
                                 y3="-0.525723"
                                 z3="0.843128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.857521"
                                 y3="1.456727"
                                 z3="-0.007939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.981573"
                                 y3="0.741451"
                                 z3="0.934627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.384862"
                                 y3="1.708539"
                                 z3="-0.121269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.714514"
                                 y3="-0.85832"
                                 z3="-0.073557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.266951"
                                 y3="1.288328"
                                 z3="0.727962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.301331"
                                 y3="1.084806"
                                 z3="-1.52375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.469323"
                                 y3="-0.472894"
                                 z3="-0.928373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.677904"
                                 y3="1.125398"
                                 z3="1.336516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6760"
                                 y3="0.922283"
                                 z3="-0.848008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.037309"
                                 y3="-2.995806"
                                 z3="1.250509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.934983"
                                 y3="-1.033141"
                                 z3="1.814162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.526365"
                                 y3="-1.287395"
                                 z3="0.166562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.285944"
                                 y3="1.775362"
                                 z3="-0.897077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.463963"
                                 y3="2.031328"
                                 z3="0.857265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.897532"
                                 y3="1.189871"
                                 z3="1.94299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.048217"
                                 y3="0.519104"
                                 z3="0.758574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.737475"
                                 y3="1.432752"
                                 z3="-1.133459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.654621"
                                 y3="2.764727"
                                 z3="0.055571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.033212"
                                 y3="2.365753"
                                 z3="0.624806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.521422"
                                 y3="0.818785"
                                 z3="1.389765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.239011"
                                 y3="0.473146"
                                 z3="-2.438932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.136876"
                                 y3="2.150569"
                                 z3="-1.774761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.869719"
                                 y3="0.052348"
                                 z3="1.556319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.76857"
                                 y3="1.711639"
                                 z3="2.26581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.474362"
                                 y3="1.367531"
                                 z3="-1.463403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.89186"
                                 y3="-0.15471"
                                 z3="-0.681838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.324643"
                                 y3="-2.796775"
                                 z3="-0.69127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.922626"
                                 y3="-4.092252"
                                 z3="1.088789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O3/c15-9-13-11(10-3-1-2-4-10)12(16)14-5-7-17-8-6-14/h9,13H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,12,13,15,16,17,6,11,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:35OO1O1NNC3CCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s5s6;s4;s4;s2s4s11;s1s12;s1s13;s3s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.753451 0.000000 6.863638 4.978454 0.000000 2.883469 2.333078 5.058146 0.000000 5.951690 2.746749 2.362567 3.596454 0.000000 5.735818 3.540570 3.253939 3.182586 2.471801 0.000000 7.153638 4.790006 3.011039 4.693614 3.027677 1.524557 0.000000 5.595915 4.200830 4.638392 3.239744 3.908400 1.526595 2.482870 0.000000 7.767992 5.871258 4.386897 5.427172 4.514941 2.447973 1.554151 2.431387 0.000000 7.124515 5.378730 5.277979 4.752272 4.797408 2.418552 2.451745 1.552104 1.551205 0.000000 5.116056 2.399304 3.016340 2.508766 1.438715 1.369685 2.564550 2.582675 3.774834 3.704295 0.000000 2.493573 3.690618 4.915584 1.480558 4.145968 3.340293 4.717623 3.214378 5.280983 4.747329 3.029313 0.000000 2.482622 2.799327 6.454272 1.483967 4.820692 4.579711 6.101139 4.442079 6.755471 5.889719 3.869641 2.486277 0.000000 4.111333 1.282630 4.292706 1.386374 2.409260 2.565941 3.972957 3.159879 4.975527 4.501645 1.510210 2.545890 2.477329 0.000000 1.470189 4.460500 5.554479 2.473971 4.983162 4.714047 6.016409 4.742089 6.682631 6.262773 4.175158 1.545210 2.885234 3.544304 0.000000 1.474991 3.779780 6.912987 2.481725 5.538552 5.633296 7.119489 5.622384 7.864407 7.141577 4.800723 2.901929 1.540374 3.497964 2.410311 0.000000 6.694461 4.071040 1.264108 4.669887 1.383744 3.196921 3.235145 4.699095 4.768182 5.433566 2.534994 4.892492 5.957721 3.658218 5.549282 6.478463 0.000000 7.302757 5.264680 2.196778 5.094109 3.055068 2.182043 1.106036 3.268091 2.240114 3.386015 2.919680 4.921920 6.560972 4.407344 6.032573 7.390260 2.787638 0.000000 7.819884 4.769244 3.288800 5.184301 2.962899 2.162010 1.109697 3.216473 2.216608 3.013053 2.854517 5.470411 6.515101 4.222300 6.758943 7.601717 3.207649 1.768888 0.000000 5.179766 3.761101 5.379835 2.765772 4.218193 2.208767 3.400744 1.103991 3.419141 2.238706 2.817977 3.065163 3.706498 2.852471 4.596029 5.034981 5.238129 4.237669 3.940976 0.000000 5.212779 4.820142 4.779813 3.357258 4.443055 2.177284 3.028384 1.110689 2.829863 2.179811 3.127007 2.833136 4.554402 3.632799 4.266785 5.527853 5.060509 3.531363 3.967933 1.781832 0.000000 7.775974 6.515201 4.480717 5.744183 5.045890 2.983214 2.193364 2.835310 1.106770 2.189295 4.288724 5.306399 7.103185 5.484427 6.603660 8.075869 5.116669 2.425877 3.070880 3.902458 2.794478 0.000000 8.843701 6.626282 5.002992 6.417770 5.184892 3.370769 2.224280 3.412802 1.103704 2.226124 4.622847 6.361917 7.716533 5.854323 7.771393 8.880069 5.355742 2.826568 2.435148 4.298147 3.891457 1.782371 0.000000 7.621499 5.270821 5.760014 5.048958 4.934915 2.834350 2.857688 2.191255 2.194187 1.106762 3.938362 5.341350 6.061401 4.622845 6.881303 7.436510 5.708443 3.925951 3.022221 2.486617 3.080605 3.090169 2.476405 0.000000 7.466270 6.260045 6.178523 5.357709 5.832901 3.392204 3.430765 2.223615 2.230085 1.104343 4.667694 5.182058 6.386686 5.334533 6.665515 7.612428 6.439094 4.246683 4.055669 2.738068 2.445315 2.470127 2.734802 1.787404 0.000000 2.785504 4.408707 5.714529 2.122865 5.005129 3.706706 5.037832 3.095647 5.280380 4.528569 3.733217 1.107303 2.804504 3.284548 2.179455 3.352181 5.781426 5.358510 5.860480 2.836049 2.530170 5.237609 6.357026 5.169279 4.739091 0.000000 3.436198 3.905498 3.959917 2.121313 3.589903 2.687102 3.888844 2.831945 4.526598 4.281816 2.545885 1.101938 3.424531 2.654225 2.178821 3.869070 4.123123 3.944170 4.724066 3.067777 2.386540 4.468884 5.613296 4.988168 4.796467 1.800056 0.000000 3.439487 2.300113 6.717510 2.104164 4.788092 4.855560 6.334823 4.864024 7.081563 6.206908 4.011372 3.411545 1.102529 2.511688 3.856432 2.190365 6.031574 6.864978 6.567166 4.061820 5.196620 7.574437 7.958005 6.192212 6.797704 3.797683 4.210522 0.000000 2.764657 3.637665 7.160286 2.114212 5.609500 4.915635 6.426415 4.422475 6.838260 5.780918 4.480840 2.786368 1.107205 3.221748 3.320201 2.176341 6.761131 6.981414 6.903668 3.553421 4.461818 7.152531 7.791343 5.952691 6.104813 2.649962 3.794412 1.807014 0.000000 2.124092 4.278113 5.040814 2.782084 4.538749 4.809074 6.026484 5.173584 6.913867 6.684089 4.041354 2.186936 3.297857 3.494492 1.111999 2.680982 4.964840 5.910950 6.681035 5.124203 4.815168 6.873075 7.971698 7.266046 7.223313 3.097146 2.475815 4.066558 4.004458 0.000000 2.061722 5.503431 5.930056 3.430908 5.741358 5.254053 6.427350 5.160971 6.948218 6.600218 4.920285 2.190668 3.869366 4.501280 1.102491 3.338020 6.138044 6.345732 7.281981 5.142664 4.472196 6.694279 8.049599 7.345844 6.873974 2.476333 2.571831 4.893760 4.113138 1.807444 0.000000 2.064082 4.552379 8.006641 3.440531 6.554576 6.622566 8.128350 6.497621 8.811660 7.980290 5.814682 3.885337 2.192177 4.440018 3.335482 1.101970 7.535420 8.450093 8.585864 5.802428 6.410135 9.040116 9.815117 8.218722 8.386883 4.147117 4.905856 2.597764 2.484740 3.663783 4.115236 0.000000 2.126846 3.543397 6.539415 2.788615 5.156422 5.733079 7.152601 6.008847 8.087459 7.532371 4.699336 3.310595 2.185177 3.446126 2.680693 1.110911 6.008536 7.321711 7.552008 5.530023 5.986020 8.329001 9.080407 7.805815 8.125039 4.028886 4.074197 2.492688 3.096572 2.469208 3.665196 1.807587 0.000000 6.111318 2.288934 3.246397 3.774905 1.029024 3.250257 3.890954 4.572629 5.341884 5.476103 2.071516 4.608195 4.759773 2.467190 5.339536 5.464532 2.077983 4.025106 3.642133 4.676633 5.196787 5.966424 5.950567 5.452692 6.525092 5.497957 4.256619 4.507663 5.631096 4.834574 6.215954 6.400632 4.975891 0.000000 7.408251 4.504545 2.086739 5.469611 2.066821 4.217281 4.178819 5.733063 5.722378 6.416855 3.442772 5.820231 6.634847 4.371066 6.344214 7.074186 1.114226 3.732815 3.936647 6.205204 6.151820 6.122136 6.196301 6.586914 7.453153 6.763610 5.127782 6.579029 7.518862 5.637213 6.978213 8.090142 6.466733 2.281327 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6722645 0.3013123 0.2624461</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= 204 204 204 205 205 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8811 LenP2D= 28879.</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= 206 RedAO= T EigKep= 9.91D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35.</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">-801.841262218373</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.671706687505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.169555530868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.077674241430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.405967553925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.126717686910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049043445480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.193328552795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066610865885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196319225572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002990672776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196603610382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000284384810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196699238121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095627739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196709943180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010705058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196656131691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053811489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196655957829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000173862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196656459406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000501577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196656536188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196656569507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196656574329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196656574454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196656574495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.196656574480</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">-802.196656574</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.990294314834e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.464749625184e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.567795960320e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 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">6.65404466e-01 -2.92035959e-01 -3.79028152e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 7 7 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">-0.016179846 0.009792898 0.008760963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004588978 -0.025225309 -0.070491113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002056955 0.039607137 0.050110267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006976455 -0.008516752 0.006910549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003045995 -0.003723148 0.004973755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001382429 -0.001551801 0.000856460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002497291 -0.010447437 0.009499872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006419539 0.011445093 -0.005873452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008292598 0.001316005 0.007423580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006788344 0.007366062 -0.005138621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008961558 -0.002899531 -0.000908968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012861376 0.004876295 0.007199850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004759018 0.005973720 -0.012092726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003460141 0.029723468 0.052491178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000138210 0.005543302 0.009203686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005610088 0.005640098 -0.003873418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001385990 -0.030672433 -0.048813985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000794170 -0.000237918 -0.003597186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141714 -0.001309872 -0.000511237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001520706 -0.000215053 0.001473763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000258317 0.000044683 0.000220535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000861416 0.000102662 0.000482771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001609086 -0.000082328 0.000449268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133502 -0.000929094 -0.000754956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000698900 0.001460456 -0.000261290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003302527 -0.003258193 -0.000143478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007494893 0.002264616 -0.007004306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001808829 -0.000530009 0.008747683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001653470 -0.003722219 0.001657723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004754855 -0.005938649 0.000449290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007291141 -0.003778461 0.001048488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002875404 -0.002216530 -0.007220471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002146487 -0.004507959 -0.005134776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003542331 -0.007999051 0.001276684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001518513 -0.007394747 -0.001416383</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070491113</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013584471</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218883167581</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218990317971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107150391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218988245446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002072525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218991202301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002956855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218935438780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055763521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218935522672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218935741112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218935845527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218935891636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218935892800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218935892876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218935892868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218935892902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-802.218935893</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.983815474515e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.410250168919e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.540669025053e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-18.773940 -18.742357 -18.740275 -14.048412 -14.040019 -10.011118 -9.998583 -9.956558 -9.954182 -9.951712 -9.949768 -9.941811 -9.927139 -9.908738 -9.899633 -9.895161 -9.893098 -0.959722 -0.947694 -0.943885 -0.865828 -0.856471 -0.772835 -0.721758 -0.702117 -0.665773 -0.650477 -0.623332 -0.608731 -0.574104 -0.549836 -0.529702 -0.506522 -0.499695 -0.483164 -0.453192 -0.442872 -0.439621 -0.437035 -0.432310 -0.425541 -0.414621 -0.388089 -0.375691 -0.370144 -0.366998 -0.365024 -0.354154 -0.347815 -0.342183 -0.337881 -0.332426 -0.325391 -0.313133 -0.302955 -0.299733 -0.286042 -0.276261 -0.260205 -0.235547 -0.217466 -0.207469 -0.204052 -0.201540 -0.064805 -0.030427 -0.000669 0.041077 0.067638 0.072357 0.077976 0.085673 0.092320 0.098905 0.104800 0.111180 0.116370 0.124126 0.128611 0.134959 0.136601 0.138130 0.141001 0.150840 0.159895 0.162934 0.165259 0.171767 0.177173 0.185257 0.191169 0.197890 0.201803 0.204520 0.208731 0.213671 0.225568 0.240409 0.243403 0.252765 0.256420 0.262385 0.269933 0.276561 0.288118 0.296461 0.299550 0.306838 0.319887 0.330321 0.334368 0.340220 0.342186 0.351878 0.360790 0.369730 0.378805 0.384543 0.391038 0.398551 0.402441 0.412001 0.422469 0.432851 0.441602 0.454044 0.461253 0.466521 0.483878 0.489676 0.500458 0.515336 0.517970 0.526742 0.569980 0.576603 0.593560 0.613045 0.624477 0.646580 0.656961 0.684501 0.720868 0.729679 0.736285 0.780090 0.791589 0.798385 0.816947 0.843241 0.855458 0.865723 0.876093 0.890904 0.898100 0.910341 0.920796 0.922435 0.956875 0.970565 0.977069 1.000783 1.019111 1.020518 1.039692 1.050283 1.085835 1.091249 1.095167 1.102330 1.117172 1.121372 1.141275 1.156097 1.160097 1.181881 1.213370 1.220165 1.258455 1.272139 1.295962 1.361683 1.404498 1.445482 1.458538 1.490296 1.654417 1.684377 1.698937 22.350346 22.425645 22.457243 22.529089 22.552303 22.579079 22.588320 22.618910 22.635525 22.657753 22.688845 22.764247 31.475871 31.498740 41.506044 41.521841 41.554727</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">29.118271 29.117878 29.118167 22.046280 22.045020 15.956299 15.958137 15.958176 15.958590 15.954866 15.957077 15.957079 15.955550 15.956508 15.957979 15.958210 15.956268 2.294857 2.448218 2.532461 2.132615 2.189434 1.398184 1.499633 1.674807 1.738979 1.412999 1.595374 1.607301 1.631924 1.621075 1.313598 1.392360 1.307109 1.518482 1.121134 1.412680 1.331042 1.264024 1.333146 1.179963 1.333886 1.425895 1.081982 1.462552 1.413915 1.749911 2.066755 1.450960 1.435728 1.250180 1.504242 1.525949 1.413535 1.327749 1.322768 1.137445 2.029900 1.811989 2.159075 2.294594 2.174476 2.029796 1.905737 1.849919 2.123971 1.894725 2.049085 1.117508 1.401304 1.253157 1.164007 1.600486 1.337920 1.180911 1.567635 1.399027 1.529672 1.306143 1.303300 1.239921 1.454872 1.368595 1.537030 1.545204 1.513871 1.453256 1.338611 1.379913 1.323504 1.356416 1.329748 1.330686 1.144486 1.421055 1.454007 2.048780 1.499636 1.143706 1.401343 1.327773 1.506154 1.434342 1.551280 1.562371 1.778242 1.694146 1.910682 1.527613 2.331888 1.526867 1.697187 1.890731 2.128221 1.835550 1.674656 2.274348 2.098485 1.491170 2.164782 1.830928 2.573707 2.284182 2.232968 2.012887 2.342126 2.139178 2.286902 2.938661 2.091634 2.342413 1.913867 1.927295 2.398122 3.077039 2.312926 2.172536 2.078090 2.179651 2.205738 2.331137 2.422209 2.363852 2.313706 2.327846 2.608353 2.547546 2.638824 2.780247 2.763073 2.875466 2.659855 2.687728 2.721062 2.847598 3.004702 2.816969 2.940708 3.016819 2.868034 3.018442 3.010911 3.020258 2.780002 2.752894 2.788229 2.658256 2.760986 2.642167 2.642505 2.724745 2.760605 2.772495 2.768487 2.763232 2.715735 2.932923 2.724895 2.952303 2.764240 2.827520 2.925045 3.261086 3.261689 3.615960 3.122014 4.992008 5.133744 5.175249 57.409988 57.397815 57.406069 57.411267 57.414346 57.392928 57.376222 57.408495 57.389329 57.386337 57.376342 57.404173 80.074384 80.072512 105.847516 105.848592 105.844026</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.983815474515D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3663.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-25T10:58:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N 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="35">-0.230679 -0.233542 -0.248533 -0.146598 -0.419353 0.364942 -0.558082 -0.560075 -0.455290 -0.455465 0.046758 -0.392656 -0.375391 0.111534 -0.304891 -0.308981 -0.085436 0.271007 0.232167 0.252982 0.241436 0.228735 0.224619 0.228661 0.224254 0.220225 0.287213 0.252676 0.226156 0.196324 0.225957 0.222040 0.204249 0.313547 0.199489</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-10.01112 -9.99858 -9.95656 -9.95418 -9.95171 -9.94977 -9.94181 -9.92714 -9.90874 -9.89963 -9.89516 -9.89310 -0.95972 -0.94769 -0.94389 -0.86583 -0.85647 -0.77284 -0.72176 -0.70212 -0.66577 -0.65048 -0.62333 -0.60873 -0.57410 -0.54984 -0.52970 -0.50652 -0.49970 -0.48316 -0.45319 -0.44287 -0.43962 -0.43703 -0.43231 -0.42554 -0.41462 -0.38809 -0.37569 -0.37014 -0.36700 -0.36502 -0.35415 -0.34781 -0.34218 -0.33788 -0.33243 -0.32539 -0.31313 -0.30296 -0.29973 -0.28604 -0.27626 -0.26020 -0.23555 -0.21747 -0.20747 -0.20405 -0.20154</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.06480 -0.03043 -0.00067 0.04108 0.06764 0.07236 0.07798 0.08567 0.09232 0.09891 0.10480 0.11118 0.11637 0.12413 0.12861 0.13496 0.13660 0.13813 0.14100 0.15084 0.15989 0.16293 0.16526 0.17177 0.17717 0.18526 0.19117 0.19789 0.20180 0.20452 0.20873 0.21367 0.22557 0.24041 0.24340 0.25276 0.25642 0.26239 0.26993 0.27656 0.28812 0.29646 0.29955 0.30684 0.31989 0.33032 0.33437 0.34022 0.34219 0.35188 0.36079 0.36973 0.37880 0.38454 0.39104 0.39855 0.40244 0.41200 0.42247 0.43285 0.44160 0.45404 0.46125 0.46652 0.48388 0.48968 0.50046 0.51534 0.51797 0.52674 0.56998 0.57660 0.59356 0.61304 0.62448 0.64658 0.65696 0.68450 0.72087 0.72968 0.73629 0.78009 0.79159 0.79839 0.81695 0.84324 0.85546 0.86572 0.87609 0.89090 0.89810 0.91034 0.92080 0.92243 0.95688 0.97057 0.97707 1.00078 1.01911 1.02052 1.03969 1.05028 1.08583 1.09125 1.09517 1.10233 1.11717 1.12137 1.14128 1.15610 1.16010 1.18188 1.21337 1.22017 1.25846 1.27214 1.29596 1.36168 1.40450 1.44548 1.45854 1.49030 1.65442 1.68438 1.69894 22.35035 22.42565 22.45724 22.52909 22.55230 22.57908 22.58832 22.61891 22.63553 22.65775 22.68884 22.76425 31.47587 31.49874 41.50604 41.52184 41.55473</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="206">-18.77394 -18.74236 -18.74028 -14.04841 -14.04002 -10.01112 -9.99858 -9.95656 -9.95418 -9.95171 -9.94977 -9.94181 -9.92714 -9.90874 -9.89963 -9.89516 -9.89310 -0.95972 -0.94769 -0.94389 -0.86583 -0.85647 -0.77284 -0.72176 -0.70212 -0.66577 -0.65048 -0.62333 -0.60873 -0.57410 -0.54984 -0.52970 -0.50652 -0.49970 -0.48316 -0.45319 -0.44287 -0.43962 -0.43703 -0.43231 -0.42554 -0.41462 -0.38809 -0.37569 -0.37014 -0.36700 -0.36502 -0.35415 -0.34781 -0.34218 -0.33788 -0.33243 -0.32539 -0.31313 -0.30296 -0.29973 -0.28604 -0.27626 -0.26020 -0.23555 -0.21747 -0.20747 -0.20405 -0.20154 -0.06480 -0.03043 -0.00067 0.04108 0.06764 0.07236 0.07798 0.08567 0.09232 0.09891 0.10480 0.11118 0.11637 0.12413 0.12861 0.13496 0.13660 0.13813 0.14100 0.15084 0.15989 0.16293 0.16526 0.17177 0.17717 0.18526 0.19117 0.19789 0.20180 0.20452 0.20873 0.21367 0.22557 0.24041 0.24340 0.25276 0.25642 0.26239 0.26993 0.27656 0.28812 0.29646 0.29955 0.30684 0.31989 0.33032 0.33437 0.34022 0.34219 0.35188 0.36079 0.36973 0.37880 0.38454 0.39104 0.39855 0.40244 0.41200 0.42247 0.43285 0.44160 0.45404 0.46125 0.46652 0.48388 0.48968 0.50046 0.51534 0.51797 0.52674 0.56998 0.57660 0.59356 0.61304 0.62448 0.64658 0.65696 0.68450 0.72087 0.72968 0.73629 0.78009 0.79159 0.79839 0.81695 0.84324 0.85546 0.86572 0.87609 0.89090 0.89810 0.91034 0.92080 0.92243 0.95688 0.97057 0.97707 1.00078 1.01911 1.02052 1.03969 1.05028 1.08583 1.09125 1.09517 1.10233 1.11717 1.12137 1.14128 1.15610 1.16010 1.18188 1.21337 1.22017 1.25846 1.27214 1.29596 1.36168 1.40450 1.44548 1.45854 1.49030 1.65442 1.68438 1.69894 22.35035 22.42565 22.45724 22.52909 22.55230 22.57908 22.58832 22.61891 22.63553 22.65775 22.68884 22.76425 31.47587 31.49874 41.50604 41.52184 41.55473</array>
                        <matrix cols="206"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <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>
                        </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="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">1.13243 0.85934 0.95082 0.90135 1.18261 1.21850 0.99847 0.38477 0.40985 0.20153 1.13251 0.85921 0.96777 0.87993 1.21393 1.11186 1.05040 0.42872 0.36755 0.29488 1.13253 0.85921 0.97327 0.86597 1.02252 1.28048 1.07023 0.37740 0.41552 0.27193 1.15922 0.83105 0.82119 0.70324 1.04526 1.05053 0.97446 0.26381 0.18041 0.11705 1.15919 0.83110 0.82752 0.73476 1.13197 0.96415 1.01271 0.44159 0.14727 0.15920 1.17450 0.81386 0.75850 0.40171 0.88070 0.89398 0.76201 -0.08488 -0.11184 0.12961 1.17425 0.81417 0.72132 0.67495 0.84315 0.90106 0.93723 0.09732 0.13312 0.25742 1.17427 0.81415 0.72267 0.67680 0.88928 0.86355 0.92295 0.08406 0.12126 0.24825 1.17431 0.81425 0.72331 0.62972 0.90714 0.85048 0.89493 0.19573 0.09059 0.15442 1.17432 0.81422 0.72319 0.64190 0.84041 0.90890 0.90045 0.07991 0.21432 0.16570 1.17428 0.81397 0.74161 0.45866 0.91145 0.80408 0.87958 0.04770 -0.06241 0.17862 1.17429 0.81420 0.73457 0.63128 0.92370 0.92779 0.79599 0.07658 0.17884 0.08112 1.17428 0.81422 0.73400 0.62179 0.81443 0.94957 0.88614 0.04762 0.19757 0.13436 1.17451 0.81393 0.78520 0.28629 0.84487 0.80904 0.83917 0.13692 0.08056 0.10402 1.17440 0.81412 0.74226 0.62752 0.79378 0.93707 0.85651 0.05984 0.19405 0.12347 1.17441 0.81417 0.74612 0.60382 0.91506 0.90693 0.76458 0.12438 0.18321 0.07215 1.17455 0.81428 0.79525 0.37307 0.74353 0.93853 0.82383 0.16207 0.15725 0.09822 0.50189 0.19863 0.50759 0.26605 0.51285 0.24124 0.51110 0.27501 0.51439 0.27425 0.51512 0.26117 0.51389 0.26983 0.51490 0.26041 0.51262 0.26273 0.50988 0.23836 0.50365 0.23422 0.51181 0.25844 0.51167 0.29033 0.51429 0.25695 0.51477 0.25969 0.51201 0.27980 0.48208 0.17768 0.51152 0.31747</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N 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="35">-0.239676 -0.306772 -0.269064 -0.146222 -0.409469 0.381849 -0.553986 -0.517240 -0.434895 -0.463331 0.052445 -0.338365 -0.373991 0.125484 -0.323023 -0.304852 -0.080584 0.299479 0.226357 0.245911 0.213898 0.211364 0.223711 0.216275 0.224695 0.224648 0.251759 0.262125 0.229754 0.197997 0.228754 0.225541 0.208185 0.340235 0.171006</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.14200110e-01 7.54398880e-01 -4.52704300e-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">0.2903 1.9175 -1.1507</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2550</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.9578 -98.0237 -112.4266</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.0189 -1.5514 3.4819</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1782 6.1124 -8.2906 6.0189 -1.5514 3.4819</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.9550 -39.8818 -54.4152 -2.2583 -17.8724 -40.6804 -36.7093 40.7276 -29.2608 24.7223</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3641.1154 -1375.6231 -944.6654 364.9007 -161.9885 283.0426 149.0060 -313.0362 175.6239 -917.7097 -718.2970 -457.7411 19.1156 -108.6605 97.5517</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">-802.2189359</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.844E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.385E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6194719,4.5443908,-6.1638626,4.474896,-1.1533931,2.5886724</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C12H18N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1142001 0.7543989 -0.4527043</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.71749948"
                        y3="1.64587493"
                        z3="0.43662836">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022736 0.000023091 0.000025154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000046737 -0.000030526 -0.000044765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030431 0.000020145 -0.000070976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005405 -0.000018240 -0.000116842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000076953 -0.000190438 0.000020794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000056630 -0.000053975 -0.000053708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000036663 -0.000039777 0.000053108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017223 0.000026617 -0.000039105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000054348 -0.000002747 -0.000042668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009682 0.000011123 0.000075341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000039628 0.000161614 0.000066684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000037924 -0.000018897 0.000134567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000035173 -0.000013764 -0.000049435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000061563 0.000073269 0.000024597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002432 0.000006763 0.000021972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013348 -0.000044919 -0.000039033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000035387 0.000076457 0.000080778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000567 0.000002052 -0.000010383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000620 0.000004681 -0.000007503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011064 -0.000020328 0.000021315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014822 0.000004604 0.000041533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010843 0.000012445 0.000039322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000019193 -0.000007436 0.000021450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000022003 -0.000013431 -0.000022948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007556 -0.000009127 -0.000005127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005695 -0.000006865 -0.000005109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000053062 0.000035677 -0.000010236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000021201 0.000025545 -0.000005862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009128 0.000008174 -0.000001454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007104 0.000003822 -0.000007399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000009060 -0.000013568 -0.000009470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001687 0.000011075 -0.000000870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006044 0.000018205 0.000007310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000018820 -0.000007312 -0.000041051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000032215 -0.000034008 -0.000049981</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.75164772"
                        y3="-1.20895529"
                        z3="-1.94012742"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.39881977"
                        y3="-2.5061617"
                        z3="2.35844766"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.22171257"
                        y3="0.645793"
                        z3="-0.60513721"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.73767225"
                        y3="-2.2862227"
                        z3="0.10096326"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.76152461"
                        y3="-0.04236175"
                        z3="0.26410958"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.08643008"
                        y3="-0.52572326"
                        z3="0.84312828"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.85752075"
                        y3="1.45672713"
                        z3="-0.00793856"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.98157262"
                        y3="0.74145147"
                        z3="0.93462674"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.38486232"
                        y3="1.70853895"
                        z3="-0.12126929"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.71451437"
                        y3="-0.85831996"
                        z3="-0.07355739"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26695056"
                        y3="1.28832821"
                        z3="0.72796175"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.30133149"
                        y3="1.08480617"
                        z3="-1.52375005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.46932275"
                        y3="-0.47289378"
                        z3="-0.92837312"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.67790352"
                        y3="1.12539762"
                        z3="1.3365163"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.67599983"
                        y3="0.92228322"
                        z3="-0.84800841"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.03730942"
                        y3="-2.99580622"
                        z3="1.25050932"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.93498333"
                        y3="-1.03314116"
                        z3="1.81416246"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.52636539"
                        y3="-1.28739455"
                        z3="0.16656215"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.28594362"
                        y3="1.77536181"
                        z3="-0.89707745"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.46396334"
                        y3="2.03132828"
                        z3="0.85726469"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.89753245"
                        y3="1.18987097"
                        z3="1.94299011"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.04821699"
                        y3="0.51910399"
                        z3="0.7585737"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.73747533"
                        y3="1.43275194"
                        z3="-1.13345871"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.65462109"
                        y3="2.76472651"
                        z3="0.05557122"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.03321196"
                        y3="2.36575313"
                        z3="0.62480588"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.521422"
                        y3="0.81878486"
                        z3="1.38976509"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.23901063"
                        y3="0.47314634"
                        z3="-2.4389318"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.13687587"
                        y3="2.15056878"
                        z3="-1.77476082"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.86971856"
                        y3="0.05234803"
                        z3="1.55631886"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.76856952"
                        y3="1.71163904"
                        z3="2.26580963"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.47436246"
                        y3="1.3675313"
                        z3="-1.46340259"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.89185986"
                        y3="-0.15470981"
                        z3="-0.68183759"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.32464307"
                        y3="-2.79677523"
                        z3="-0.69127032"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.92262593"
                        y3="-4.09225225"
                        z3="1.0887887"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.13999999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N2O3/c15-9-13-11(10-3-1-2-4-10)12(16)14-5-7-17-8-6-14/h9,13H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,12,13,15,16,17,6,11,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:35OO1O1NNC3CCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s5s6;s4;s4;s2s4s11;s1s12;s1s13;s3s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000188573</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Oct-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.7175"
                        y3="1.64588"
                        z3="0.43663"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.75165"
                        y3="-1.20896"
                        z3="-1.94013"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.39882"
                        y3="-2.50616"
                        z3="2.35845"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.22171"
                        y3="0.64579"
                        z3="-0.60514"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.73767"
                        y3="-2.28622"
                        z3="0.10096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.76153"
                        y3="-0.04236"
                        z3="0.26411"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.08643"
                        y3="-0.52572"
                        z3="0.84313"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.85752"
                        y3="1.45673"
                        z3="-0.00794"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.98157"
                        y3="0.74145"
                        z3="0.93463"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.38486"
                        y3="1.70854"
                        z3="-0.12127"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.71451"
                        y3="-0.85832"
                        z3="-0.07356"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26695"
                        y3="1.28833"
                        z3="0.72796"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.30133"
                        y3="1.08481"
                        z3="-1.52375"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.46932"
                        y3="-0.47289"
                        z3="-0.92837"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6779"
                        y3="1.1254"
                        z3="1.33652"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6760"
                        y3="0.92228"
                        z3="-0.84801"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.03731"
                        y3="-2.99581"
                        z3="1.25051"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.93498"
                        y3="-1.03314"
                        z3="1.81416"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.52637"
                        y3="-1.2874"
                        z3="0.16656"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.28594"
                        y3="1.77536"
                        z3="-0.89708"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.46396"
                        y3="2.03133"
                        z3="0.85727"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.89753"
                        y3="1.18987"
                        z3="1.94299"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.04822"
                        y3="0.5191"
                        z3="0.75857"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.73748"
                        y3="1.43275"
                        z3="-1.13346"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.65462"
                        y3="2.76473"
                        z3="0.05557"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.03321"
                        y3="2.36575"
                        z3="0.62481"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.52142"
                        y3="0.81879"
                        z3="1.38977"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.23901"
                        y3="0.47315"
                        z3="-2.43893"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.13688"
                        y3="2.15057"
                        z3="-1.77476"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.86972"
                        y3="0.05235"
                        z3="1.55632"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.76857"
                        y3="1.71164"
                        z3="2.26581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.47436"
                        y3="1.36753"
                        z3="-1.4634"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.89186"
                        y3="-0.15471"
                        z3="-0.68184"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.32464"
                        y3="-2.79678"
                        z3="-0.69127"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.92263"
                        y3="-4.09225"
                        z3="1.08879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.13999999999993</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/C12H18N2O3/c15-9-13-11(10-3-1-2-4-10)12(16)14-5-7-17-8-6-14/h9,13H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,12,13,15,16,17,6,11,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:35OO1O1NNC3CCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s5s6;s4;s4;s2s4s11;s1s12;s1s13;s3s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;/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-22474.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=000188573-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">000188573</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 14 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="35">15.9949146 15.9949146 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 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="35">0 0 0 2 2 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="35">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">0.000306 0.000071 0.014303 0.005318</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">-4.279103e-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">1268.9806873395</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.717499"
                                 y3="1.645875"
                                 z3="0.436628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.751648"
                                 y3="-1.208955"
                                 z3="-1.940127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.39882"
                                 y3="-2.506162"
                                 z3="2.358448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.221713"
                                 y3="0.645793"
                                 z3="-0.605137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.737672"
                                 y3="-2.286223"
                                 z3="0.100963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.761525"
                                 y3="-0.042362"
                                 z3="0.26411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.08643"
                                 y3="-0.525723"
                                 z3="0.843128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.857521"
                                 y3="1.456727"
                                 z3="-0.007939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.981573"
                                 y3="0.741451"
                                 z3="0.934627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.384862"
                                 y3="1.708539"
                                 z3="-0.121269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.714514"
                                 y3="-0.85832"
                                 z3="-0.073557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.266951"
                                 y3="1.288328"
                                 z3="0.727962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.301331"
                                 y3="1.084806"
                                 z3="-1.52375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.469323"
                                 y3="-0.472894"
                                 z3="-0.928373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.677904"
                                 y3="1.125398"
                                 z3="1.336516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6760"
                                 y3="0.922283"
                                 z3="-0.848008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.037309"
                                 y3="-2.995806"
                                 z3="1.250509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.934983"
                                 y3="-1.033141"
                                 z3="1.814162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.526365"
                                 y3="-1.287395"
                                 z3="0.166562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.285944"
                                 y3="1.775362"
                                 z3="-0.897077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.463963"
                                 y3="2.031328"
                                 z3="0.857265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.897532"
                                 y3="1.189871"
                                 z3="1.94299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.048217"
                                 y3="0.519104"
                                 z3="0.758574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.737475"
                                 y3="1.432752"
                                 z3="-1.133459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.654621"
                                 y3="2.764727"
                                 z3="0.055571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.033212"
                                 y3="2.365753"
                                 z3="0.624806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.521422"
                                 y3="0.818785"
                                 z3="1.389765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.239011"
                                 y3="0.473146"
                                 z3="-2.438932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.136876"
                                 y3="2.150569"
                                 z3="-1.774761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.869719"
                                 y3="0.052348"
                                 z3="1.556319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.76857"
                                 y3="1.711639"
                                 z3="2.26581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.474362"
                                 y3="1.367531"
                                 z3="-1.463403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.89186"
                                 y3="-0.15471"
                                 z3="-0.681838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.324643"
                                 y3="-2.796775"
                                 z3="-0.69127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.922626"
                                 y3="-4.092252"
                                 z3="1.088789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O3/c15-9-13-11(10-3-1-2-4-10)12(16)14-5-7-17-8-6-14/h9,13H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,12,13,15,16,17,6,11,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:35OO1O1NNC3CCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s5s6;s4;s4;s2s4s11;s1s12;s1s13;s3s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.753450 0.000000 6.863638 4.978454 0.000000 2.883468 2.333077 5.058147 0.000000 5.951690 2.746749 2.362568 3.596454 0.000000 5.735818 3.540570 3.253939 3.182586 2.471802 0.000000 7.153638 4.790006 3.011040 4.693615 3.027678 1.524557 0.000000 5.595915 4.200830 4.638392 3.239744 3.908401 1.526595 2.482869 0.000000 7.767992 5.871258 4.386897 5.427173 4.514942 2.447972 1.554150 2.431388 0.000000 7.124515 5.378729 5.277979 4.752272 4.797408 2.418552 2.451744 1.552103 1.551206 0.000000 5.116055 2.399304 3.016340 2.508766 1.438715 1.369686 2.564550 2.582676 3.774835 3.704295 0.000000 2.493572 3.690618 4.915585 1.480558 4.145969 3.340294 4.717623 3.214379 5.280984 4.747329 3.029312 0.000000 2.482622 2.799326 6.454272 1.483967 4.820692 4.579711 6.101138 4.442078 6.755471 5.889719 3.869641 2.486276 0.000000 4.111333 1.282630 4.292707 1.386374 2.409260 2.565942 3.972957 3.159880 4.975528 4.501645 1.510210 2.545891 2.477328 0.000000 1.470188 4.460499 5.554480 2.473970 4.983162 4.714048 6.016409 4.742090 6.682632 6.262773 4.175158 1.545210 2.885234 3.544304 0.000000 1.474991 3.779780 6.912987 2.481725 5.538552 5.633296 7.119489 5.622384 7.864408 7.141577 4.800722 2.901928 1.540375 3.497964 2.410310 0.000000 6.694461 4.071039 1.264108 4.669887 1.383744 3.196921 3.235145 4.699095 4.768182 5.433566 2.534994 4.892492 5.957720 3.658217 5.549282 6.478463 0.000000 7.302756 5.264679 2.196778 5.094109 3.055068 2.182042 1.106036 3.268091 2.240114 3.386014 2.919679 4.921920 6.560971 4.407343 6.032573 7.390259 2.787638 0.000000 7.819883 4.769244 3.288800 5.184301 2.962899 2.162009 1.109698 3.216473 2.216609 3.013053 2.854517 5.470411 6.515100 4.222300 6.758943 7.601716 3.207649 1.768888 0.000000 5.179766 3.761101 5.379836 2.765773 4.218194 2.208767 3.400743 1.103990 3.419141 2.238705 2.817978 3.065163 3.706498 2.852472 4.596029 5.034982 5.238128 4.237669 3.940976 0.000000 5.212778 4.820142 4.779813 3.357258 4.443055 2.177284 3.028384 1.110690 2.829864 2.179811 3.127006 2.833136 4.554402 3.632799 4.266785 5.527853 5.060509 3.531363 3.967933 1.781832 0.000000 7.775973 6.515201 4.480717 5.744183 5.045890 2.983213 2.193364 2.835310 1.106770 2.189295 4.288724 5.306399 7.103184 5.484427 6.603660 8.075869 5.116669 2.425877 3.070881 3.902457 2.794478 0.000000 8.843701 6.626282 5.002992 6.417771 5.184892 3.370769 2.224280 3.412802 1.103704 2.226124 4.622848 6.361917 7.716533 5.854323 7.771393 8.880069 5.355742 2.826568 2.435149 4.298146 3.891457 1.782371 0.000000 7.621498 5.270821 5.760014 5.048958 4.934915 2.834350 2.857688 2.191255 2.194188 1.106762 3.938362 5.341351 6.061400 4.622845 6.881303 7.436509 5.708443 3.925951 3.022221 2.486617 3.080606 3.090170 2.476406 0.000000 7.466270 6.260045 6.178523 5.357709 5.832902 3.392204 3.430765 2.223616 2.230086 1.104344 4.667695 5.182059 6.386686 5.334534 6.665515 7.612428 6.439095 4.246684 4.055670 2.738067 2.445316 2.470127 2.734803 1.787404 0.000000 2.785504 4.408707 5.714530 2.122865 5.005130 3.706707 5.037832 3.095647 5.280380 4.528569 3.733216 1.107303 2.804504 3.284548 2.179455 3.352181 5.781425 5.358509 5.860480 2.836049 2.530170 5.237609 6.357026 5.169279 4.739091 0.000000 3.436198 3.905498 3.959918 2.121313 3.589903 2.687103 3.888844 2.831946 4.526599 4.281815 2.545885 1.101938 3.424531 2.654225 2.178821 3.869070 4.123122 3.944170 4.724066 3.067777 2.386539 4.468883 5.613296 4.988168 4.796467 1.800056 0.000000 3.439486 2.300113 6.717510 2.104164 4.788092 4.855561 6.334823 4.864024 7.081564 6.206908 4.011373 3.411545 1.102529 2.511688 3.856432 2.190365 6.031573 6.864978 6.567166 4.061821 5.196620 7.574437 7.958005 6.192212 6.797705 3.797684 4.210522 0.000000 2.764657 3.637665 7.160287 2.114212 5.609500 4.915635 6.426415 4.422475 6.838261 5.780918 4.480841 2.786369 1.107205 3.221749 3.320201 2.176341 6.761130 6.981413 6.903668 3.553422 4.461818 7.152531 7.791343 5.952691 6.104813 2.649962 3.794412 1.807015 0.000000 2.124092 4.278112 5.040814 2.782084 4.538749 4.809074 6.026485 5.173585 6.913868 6.684090 4.041354 2.186936 3.297857 3.494492 1.111999 2.680982 4.964839 5.910950 6.681035 5.124204 4.815167 6.873075 7.971698 7.266047 7.223313 3.097147 2.475816 4.066558 4.004458 0.000000 2.061722 5.503431 5.930056 3.430908 5.741358 5.254054 6.427351 5.160972 6.948219 6.600218 4.920285 2.190668 3.869366 4.501281 1.102491 3.338020 6.138044 6.345732 7.281981 5.142665 4.472196 6.694279 8.049600 7.345844 6.873975 2.476333 2.571831 4.893761 4.113139 1.807444 0.000000 2.064082 4.552378 8.006642 3.440531 6.554575 6.622566 8.128350 6.497621 8.811661 7.980289 5.814681 3.885336 2.192177 4.440018 3.335481 1.101970 7.535419 8.450092 8.585863 5.802428 6.410135 9.040115 9.815117 8.218722 8.386883 4.147117 4.905856 2.597764 2.484740 3.663783 4.115236 0.000000 2.126846 3.543396 6.539416 2.788615 5.156422 5.733080 7.152601 6.008848 8.087460 7.532371 4.699336 3.310595 2.185177 3.446125 2.680694 1.110910 6.008535 7.321710 7.552008 5.530024 5.986020 8.329000 9.080407 7.805815 8.125039 4.028886 4.074197 2.492688 3.096572 2.469209 3.665197 1.807587 0.000000 6.111318 2.288934 3.246397 3.774905 1.029024 3.250257 3.890954 4.572629 5.341884 5.476102 2.071516 4.608195 4.759772 2.467189 5.339536 5.464531 2.077983 4.025105 3.642132 4.676633 5.196786 5.966423 5.950567 5.452692 6.525092 5.497956 4.256619 4.507663 5.631096 4.834574 6.215954 6.400631 4.975891 0.000000 7.408250 4.504545 2.086738 5.469611 2.066821 4.217281 4.178819 5.733063 5.722378 6.416855 3.442771 5.820231 6.634847 4.371066 6.344214 7.074186 1.114226 3.732815 3.936646 6.205204 6.151819 6.122136 6.196301 6.586914 7.453154 6.763609 5.127782 6.579029 7.518862 5.637213 6.978213 8.090142 6.466733 2.281327 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.96714"
                                 y3="-0.445276"
                                 z3="1.144309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.886676"
                                 y3="1.095064"
                                 z3="-2.131874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.292276"
                                 y3="2.349523"
                                 z3="1.488292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.544096"
                                 y3="-0.341804"
                                 z3="-0.41535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.182683"
                                 y3="1.998269"
                                 z3="-0.567712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.625203"
                                 y3="-0.393796"
                                 z3="-0.129525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.113631"
                                 y3="-0.220211"
                                 z3="0.151054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.290389"
                                 y3="-1.883207"
                                 z3="-0.122579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.664399"
                                 y3="-1.659472"
                                 z3="0.352461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.656488"
                                 y3="-2.564201"
                                 z3="-0.403725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.770938"
                                 y3="0.623753"
                                 z3="-0.462491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.495568"
                                 y3="-0.746372"
                                 z3="1.008034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.852708"
                                 y3="-0.590755"
                                 z3="-1.06935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.611195"
                                 y3="0.463946"
                                 z3="-1.049774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.679723"
                                 y3="-0.110539"
                                 z3="1.770376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.989806"
                                 y3="0.044304"
                                 z3="-0.246875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.861846"
                                 y3="2.754826"
                                 z3="0.370961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.280163"
                                 y3="0.444244"
                                 z3="1.019433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.593811"
                                 y3="0.2825"
                                 z3="-0.713895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.499887"
                                 y3="-2.15514"
                                 z3="-0.843658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.936652"
                                 y3="-2.193931"
                                 z3="0.883379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.663186"
                                 y3="-1.915912"
                                 z3="1.429112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.699608"
                                 y3="-1.771003"
                                 z3="-0.01369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.868895"
                                 y3="-2.547044"
                                 z3="-1.489779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.682209"
                                 y3="-3.616563"
                                 z3="-0.069887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.562293"
                                 y3="-1.849374"
                                 z3="1.079126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.545146"
                                 y3="-0.412515"
                                 z3="1.454695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.81372"
                                 y3="-0.159794"
                                 z3="-2.083412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.010267"
                                 y3="-1.684775"
                                 z3="-1.134147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.552226"
                                 y3="0.993506"
                                 z3="1.807399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.73661"
                                 y3="-0.507427"
                                 z3="2.797376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.975556"
                                 y3="-0.245052"
                                 z3="-0.645507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.894297"
                                 y3="1.151032"
                                 z3="-0.259246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.768238"
                                 y3="2.483454"
                                 z3="-1.375003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.996309"
                                 y3="3.804394"
                                 z3="0.021926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.13999999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O3/c15-9-13-11(10-3-1-2-4-10)12(16)14-5-7-17-8-6-14/h9,13H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,12,13,15,16,17,6,11,14,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:35OO1O1NNC3CCCCC3CCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s5s6;s4;s4;s2s4s11;s1s12;s1s13;s3s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6722646 0.3013123 0.2624461</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= 9591 NPrTT= 48616 LenC2= 8811 LenP2D= 28879.</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= 206 RedAO= T EigKep= 9.91D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35.</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">-801.866478074431</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.616643645511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.249834428920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.098673118803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.482029473292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.158235804082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059562685280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.212018596472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053782792390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.217603671410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005585074938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218787244299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001183572889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218913333108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126088808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218942095876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028762769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218945726713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003630836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218945097957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000628756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218946039580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000941623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218946123677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218946161557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218946167307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218946167582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218946167659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.218946167653</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">-802.218946168</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.983816217344e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.410250657236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.540669401995e+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=231886693.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148744 IEndB=      148744 NGot=   939524096 MDV=   712072172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072172 LenY=   712029295</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=  21321 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523536 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=231748240.</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= 21321 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.25D+02 7.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 8.57D+01 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 3.19D-01 4.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 1.13D-04 7.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 1.01D-08 1.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 8.48D-13 6.48D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 4.46D-16 1.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 487 with 108 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 152.04 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">173.856 0.343 153.312 -9.974 -6.221 128.940</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">258.035 0.070 270.213 -31.121 -35.292 263.140</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">PT2546.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-25T11:09:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.77394 -18.74235 -18.74028 -14.04840 -14.04002 -10.01111 -9.99858 -9.95656 -9.95419 -9.95171 -9.94976 -9.94182 -9.92713 -9.90873 -9.89963 -9.89515 -9.89309 -0.95972 -0.94770 -0.94388 -0.86582 -0.85647 -0.77283 -0.72176 -0.70212 -0.66577 -0.65047 -0.62333 -0.60873 -0.57410 -0.54983 -0.52970 -0.50652 -0.49969 -0.48316 -0.45319 -0.44287 -0.43962 -0.43704 -0.43231 -0.42554 -0.41462 -0.38809 -0.37569 -0.37014 -0.36700 -0.36502 -0.35415 -0.34781 -0.34218 -0.33788 -0.33242 -0.32539 -0.31313 -0.30295 -0.29973 -0.28604 -0.27626 -0.26020 -0.23554 -0.21746 -0.20747 -0.20405 -0.20154</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.06480 -0.03042 -0.00066 0.04107 0.06764 0.07236 0.07798 0.08569 0.09232 0.09893 0.10481 0.11119 0.11637 0.12413 0.12862 0.13496 0.13662 0.13814 0.14102 0.15084 0.15991 0.16294 0.16526 0.17178 0.17719 0.18526 0.19118 0.19789 0.20182 0.20453 0.20874 0.21368 0.22557 0.24044 0.24346 0.25278 0.25643 0.26241 0.26994 0.27661 0.28813 0.29649 0.29954 0.30685 0.31988 0.33033 0.33439 0.34022 0.34219 0.35190 0.36080 0.36974 0.37882 0.38453 0.39104 0.39856 0.40245 0.41200 0.42251 0.43286 0.44163 0.45408 0.46128 0.46656 0.48388 0.48970 0.50047 0.51540 0.51799 0.52674 0.56999 0.57661 0.59355 0.61304 0.62449 0.64660 0.65696 0.68450 0.72085 0.72969 0.73629 0.78012 0.79159 0.79839 0.81694 0.84322 0.85544 0.86571 0.87609 0.89090 0.89811 0.91035 0.92078 0.92245 0.95690 0.97055 0.97709 1.00078 1.01912 1.02053 1.03969 1.05029 1.08584 1.09126 1.09517 1.10233 1.11717 1.12137 1.14127 1.15612 1.16010 1.18188 1.21336 1.22016 1.25847 1.27214 1.29596 1.36169 1.40451 1.44550 1.45854 1.49028 1.65440 1.68437 1.69893 22.35035 22.42565 22.45724 22.52909 22.55231 22.57908 22.58832 22.61892 22.63552 22.65776 22.68885 22.76425 31.47587 31.49875 41.50605 41.52183 41.55473</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N 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="35">-0.239624 -0.306862 -0.269052 -0.146298 -0.409423 0.381999 -0.553954 -0.517102 -0.434875 -0.463227 0.052086 -0.338176 -0.374024 0.125695 -0.323262 -0.304861 -0.080502 0.299486 0.226341 0.245830 0.213834 0.211337 0.223696 0.216239 0.224679 0.224618 0.251727 0.262110 0.229771 0.198060 0.228800 0.225522 0.208210 0.340229 0.170973</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.239624 -0.306862 -0.269052 -0.146298 -0.069194 0.381999 -0.028127 -0.057438 0.000158 -0.022309 0.052086 0.138170 0.117857 0.125695 0.103599 0.128871 0.090471</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.65850552e-01 -8.13391435e-01 -3.12764022e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73855877e+02 3.43017112e-01 1.53312416e+02 -9.97350777e+00 -6.22107263e+00 1.28939555e+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">-8.6383 -0.0010 -0.0008 -0.0007 2.9683 13.0201 38.0099 58.7193 66.6230</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">37.9530 58.6819 66.5726 78.6095 96.5104 103.9458 139.8482 151.0092 180.3373 218.2021 232.4670 256.4582 280.4606 302.7527 336.0982 364.1320 403.3806 411.2693 446.4073 462.0708 464.0929 557.2910 576.9114 610.1577 621.0988 689.9469 715.6819 730.4780 771.6684 797.3492 832.7222 835.9158 853.3889 862.7526 903.6634 913.0426 916.7530 952.3473 955.2797 973.8211 999.7696 1006.7002 1023.2129 1050.5401 1055.5419 1070.4748 1071.2617 1122.4254 1136.2919 1151.2187 1177.7627 1192.1724 1194.1926 1206.0771 1209.9508 1232.3111 1252.4854 1266.5728 1273.5879 1277.5078 1296.5808 1311.6863 1316.4399 1328.1660 1340.5223 1352.7838 1366.3027 1373.9688 1415.7922 1436.9477 1447.8626 1451.8102 1454.8358 1456.8548 1458.6670 1460.2483 1472.8539 1483.2272 1541.2019 1626.3784 1659.6020 2935.1473 2950.9651 2955.5195 2962.6169 2970.1337 2992.2136 2997.2214 2998.6739 2999.4204 3026.4049 3053.1325 3064.4079 3077.8066 3083.2129 3088.6758 3090.2674 3091.5887 3451.7367</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">6.7847 3.7071 3.8450 3.2499 4.3085 3.6993 4.3860 4.4426 3.4722 3.3532 1.9908 2.6261 3.1067 3.9607 3.0725 3.2288 2.1307 3.4997 3.9894 4.7158 3.0860 3.2321 2.0551 5.2018 2.3557 2.7638 2.7479 1.5763 3.0996 4.1812 2.3369 1.6490 4.3932 1.9768 2.2927 2.5568 1.5956 1.6160 2.4987 2.6603 2.3455 2.3487 1.6194 2.2162 1.9292 2.5753 3.5894 2.3904 1.3780 1.4908 3.4051 1.7632 1.5293 1.9315 1.3930 1.3523 1.6012 1.5583 1.2375 1.3641 1.2896 1.5048 1.4985 1.2370 1.2168 1.3568 1.3034 1.2094 2.7120 1.1444 1.0830 1.1206 1.2512 1.1256 1.1351 1.6117 1.0842 1.1009 6.2854 5.2908 9.3700 1.0860 1.0679 1.0669 1.0676 1.0631 1.0636 1.0636 1.0609 1.0676 1.0954 1.0935 1.0998 1.1047 1.0955 1.0962 1.0996 1.1015 1.0763</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0058 0.0075 0.0100 0.0118 0.0236 0.0235 0.0505 0.0597 0.0665 0.0941 0.0634 0.1018 0.1440 0.2139 0.2045 0.2522 0.2043 0.3488 0.4684 0.5932 0.3916 0.5914 0.4030 1.1410 0.5354 0.7752 0.8293 0.4956 1.0875 1.5662 0.9548 0.6789 1.8851 0.8670 1.1031 1.2558 0.7901 0.8635 1.3435 1.4864 1.3813 1.4024 0.9989 1.4411 1.2664 1.7387 2.4270 1.7743 1.0483 1.1641 2.7829 1.4765 1.2850 1.6554 1.2016 1.2100 1.4799 1.4729 1.1826 1.3116 1.2774 1.5255 1.5301 1.2857 1.2883 1.4629 1.4336 1.3452 3.2028 1.3922 1.3376 1.3916 1.5603 1.4076 1.4230 2.0249 1.3857 1.4270 8.7964 8.2454 15.2054 5.5121 5.4790 5.4911 5.5208 5.5258 5.6108 5.6294 5.6204 5.6587 5.9111 6.0059 6.0851 6.1659 6.1355 6.1613 6.1872 6.2028 7.5557</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">1.2704 0.3243 3.2978 0.4596 4.7419 7.4881 4.9793 2.5613 13.0588 14.5010 1.3759 0.7301 7.2380 11.1361 5.3786 15.7158 2.4221 0.2447 18.9447 6.9417 3.6933 10.5052 4.7414 14.5008 2.2942 7.0872 71.7294 71.7534 1.5102 19.5171 3.6148 0.4436 7.6203 3.1711 3.6729 3.1828 5.0719 2.7945 20.4214 2.5347 27.0119 12.2660 6.7269 41.2285 0.0580 9.8409 29.4483 2.0744 0.5398 0.7183 0.9365 11.3581 10.7564 8.3543 5.8479 46.6220 38.5636 61.5873 21.7184 44.7747 5.2952 2.2065 2.7703 1.6242 7.0799 4.3200 3.5725 7.2106 134.2002 28.1622 1.7419 14.4122 19.5063 31.9082 12.2896 231.8673 8.8815 3.9516 254.3101 198.6496 11.6834 119.1442 42.8702 19.2404 52.1877 10.4305 18.4997 54.1815 37.0549 38.1365 7.4870 18.6173 37.9232 55.0178 32.6469 20.5836 10.1266 16.7882 55.5253</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 7 7 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>
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