<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234754</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-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="-0.00531"
                        y3="0.36106"
                        z3="2.27134"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.00606"
                        y3="-3.12692"
                        z3="-0.76941"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.00416"
                        y3="-0.80179"
                        z3="-1.0917"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.00005"
                        y3="-1.60506"
                        z3="1.03696"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00061"
                        y3="0.4215"
                        z3="-0.23476"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.26633"
                        y3="1.27122"
                        z3="-0.45044"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.26609"
                        y3="1.26818"
                        z3="-0.4566"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00212"
                        y3="-0.19282"
                        z3="1.20465"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.57662"
                        y3="0.50983"
                        z3="-0.20796"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.57569"
                        y3="0.50387"
                        z3="-0.21965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00373"
                        y3="-1.99388"
                        z3="-0.35173"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.7890"
                        y3="1.40374"
                        z3="-0.45295"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.78903"
                        y3="1.3945"
                        z3="-0.47174"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.22372"
                        y3="2.15149"
                        z3="0.22644"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.26223"
                        y3="1.68366"
                        z3="-1.47898"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.25827"
                        y3="1.68011"
                        z3="-1.48532"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2286"
                        y3="2.14889"
                        z3="0.22001"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.00635"
                        y3="-0.75821"
                        z3="-2.0983"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.63018"
                        y3="-0.38066"
                        z3="-0.86585"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.60595"
                        y3="0.12265"
                        z3="0.83094"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6092"
                        y3="0.11791"
                        z3="0.81958"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.62384"
                        y3="-0.38756"
                        z3="-0.87669"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.00106"
                        y3="-2.2816"
                        z3="1.79427"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.82103"
                        y3="1.77723"
                        z3="-1.48265"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.79459"
                        y3="2.27394"
                        z3="0.21424"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.72276"
                        y3="0.8555"
                        z3="-0.27683"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.7995"
                        y3="2.26609"
                        z3="0.19357"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.81747"
                        y3="1.76573"
                        z3="-1.50237"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.7223"
                        y3="0.8445"
                        z3="-0.29848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C9H16N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</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/C9H16N2O2/c1-3-5-9(6-4-2)7(12)10-8(13)11-9/h10-11H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,10,6,7,8,11,5,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s7;s2s3s4;s9;s10;s6;s6;s7;s7;s3;s9;s9;s10;s10;s4;s12;s12;s12;s13;s13;s13;/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-5500.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=000234754.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">000234754</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 11 5 11 18 8 11 23 6 7 8 9 14 15 10 16 17 12 19 20 13 21 22 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2019 1.2076 1.4936 1.4031 1.0075 1.4222 1.4421 1.0155 1.5397 1.5397 1.565 1.5347 1.1112 1.1082 1.5347 1.1082 1.1112 1.5261 1.1085 1.1091 1.5261 1.1091 1.1085 1.0958 1.0965 1.097 1.0965 1.0958 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">5 5 11 8 8 11 3 3 3 6 6 7 5 5 5 9 9 14 5 5 5 10 10 16 1 1 4 6 6 6 12 12 19 7 7 7 13 13 21 2 2 3 9 9 9 24 24 25 10 10 10 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">11 18 18 11 23 23 6 7 8 7 8 8 9 14 15 14 15 15 10 16 17 16 17 17 4 5 5 12 19 20 19 20 20 13 21 22 21 22 22 3 4 4 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">113.1584 122.5334 124.3082 112.4134 125.0045 122.5822 111.696 111.6955 101.9002 110.6495 110.2984 110.3004 113.949 108.6823 109.4133 109.2377 109.5396 105.6874 113.9489 109.4125 108.6835 109.5402 109.237 105.6873 124.2128 129.4468 106.3404 111.2411 110.2447 110.1068 109.6885 109.5027 105.9164 111.2414 110.1053 110.2457 109.5029 109.6875 105.9172 127.9354 125.877 106.1876 111.9449 111.791 110.9589 107.5243 107.2354 107.1313 111.7922 111.9439 110.9588 107.5245 107.1306 107.2356</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">11 11 11 18 18 18 5 5 18 18 11 11 23 23 8 8 23 23 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 6 6 7 7 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">5 5 5 5 5 5 11 11 11 11 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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:atom4" size="78">6 7 8 6 7 8 2 4 2 4 1 5 1 5 2 3 2 3 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 1 4 1 4 1 4 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">117.74 -117.7349 0.0036 -62.2757 62.2494 179.9879 179.9981 -0.0039 0.0141 -179.9879 -179.9994 -0.0004 -0.0001 179.9988 -179.9994 0.0026 0.0014 -179.9966 -56.5745 -178.6319 66.4198 178.3178 56.2604 -58.6878 55.9939 -66.0634 178.9883 56.6095 -66.3849 178.6668 -178.2826 58.723 -56.2253 -55.9599 -178.9542 66.0974 179.9971 -0.0018 61.2617 -118.7372 -61.2673 118.7338 179.3922 57.48 -59.0251 -58.8568 179.2309 62.7258 56.4668 -65.4455 178.0494 -179.3434 59.0744 -57.4314 -56.4186 -178.0008 65.4934 58.9048 -62.6774 -179.1832 -60.3263 60.3837 179.9112 61.9085 -177.3816 -57.854 177.7397 -61.5504 57.9771 -60.3208 60.3896 -179.8483 61.6118 -177.6778 -57.9157 177.4436 -61.846 57.9161</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">171</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6105 NPrTT= 30702 LenC2= 5765 LenP2D= 19702.</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= 162 RedAO= T EigKep= 1.91D-03 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 171</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="81">0.00241 0.00278 0.00307 0.00393 0.00421 0.00434 0.00504 0.00704 0.00891 0.01211 0.01267 0.01441 0.03244 0.03466 0.03606 0.03610 0.04572 0.04721 0.04752 0.04854 0.04932 0.05524 0.05528 0.05531 0.05533 0.06274 0.07973 0.08203 0.08218 0.08629 0.08709 0.11949 0.11999 0.12106 0.12412 0.12477 0.14603 0.15458 0.16000 0.16000 0.16000 0.16002 0.16022 0.16144 0.18414 0.21829 0.21897 0.21981 0.22315 0.22996 0.24806 0.25712 0.26474 0.28548 0.28944 0.28991 0.29454 0.29787 0.31158 0.31730 0.32403 0.32469 0.32691 0.32697 0.32762 0.32765 0.32796 0.32867 0.34011 0.34067 0.34079 0.34104 0.34149 0.34698 0.35809 0.39465 0.43031 0.45254 0.46771 0.78827 1.00039</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.05745696D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068355 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="161">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="161">2.37055 2.37007 2.79884 2.61951 1.92403 2.63918 2.71122 1.92794 2.94607 2.94605 2.93973 2.91814 2.09208 2.09758 2.91813 2.09759 2.09210 2.91703 2.09274 2.09312 2.91703 2.09311 2.09275 2.09115 2.09020 2.08792 2.09020 2.09114 2.08792 1.99586 2.16981 2.11751 1.97596 2.17912 2.12811 1.96326 1.96315 1.76254 1.92304 1.92305 1.92315 2.01186 1.87122 1.88423 1.91083 1.91427 1.86562 2.01193 1.88414 1.87132 1.91425 1.91081 1.86555 2.21780 2.20667 1.85871 1.95240 1.91529 1.91025 1.91280 1.90757 1.86336 1.95240 1.91026 1.91530 1.90754 1.91282 1.86335 2.25476 2.19672 1.83170 1.94010 1.94019 1.94044 1.87977 1.88013 1.88044 1.94015 1.94012 1.94044 1.87978 1.88044 1.88015 2.04953 -2.04978 -0.00009 -1.09201 1.09187 3.14156 -3.14155 0.00002 -0.00001 3.14156 -3.14141 -0.00012 0.00018 3.14147 -3.14155 0.00007 0.00005 -3.14152 -0.95946 -3.09164 1.18710 3.11809 0.98591 -1.01854 0.99239 -1.13979 3.13895 0.96064 -1.18588 3.09292 -3.11684 1.01982 -0.98456 -0.99121 -3.13773 1.14107 3.14141 0.00012 1.06259 -2.07870 -1.06303 2.07886 3.06827 0.94134 -1.09808 -1.10413 3.05213 1.01271 0.93776 -1.18917 3.05460 -3.06785 1.09854 -0.94089 -0.93741 -3.05421 1.18955 1.10438 -1.01242 -3.05185 -1.05352 1.04031 3.13521 1.07484 -3.11452 -1.01961 3.11128 -1.07808 1.01683 -1.04030 1.05352 -3.13518 1.07808 -3.11129 -1.01680 3.11450 -1.07486 1.01962</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="161">-0.00005 -0.00019 -0.00001 0.00000 0.00003 -0.00003 0.00008 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="161">-0.00012 -0.00022 0.00006 0.00010 0.00001 0.00007 0.00018 0.00002 -0.00006 -0.00007 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00019 -0.00019 -0.00005 -0.00005 0.00007 0.00003 0.00001 0.00000 -0.00004 -0.00012 0.00008 0.00000 0.00009 0.00000 -0.00004 0.00008 -0.00012 0.00009 -0.00001 0.00000 0.00008 -0.00007 -0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00005 0.00007 -0.00004 -0.00003 0.00002 0.00006 -0.00004 0.00002 -0.00001 -0.00005 0.00005 0.00002 -0.00004 0.00003 -0.00005 -0.00001 -0.00001 -0.00005 -0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00006 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00042 -0.00030 -0.00027 -0.00033 -0.00022 -0.00019 -0.00036 -0.00024 -0.00021 0.00041 0.00026 0.00029 0.00033 0.00018 0.00021 0.00035 0.00021 0.00023 -0.00005 0.00004 -0.00003 0.00006 -0.00007 0.00002 -0.00003 -0.00004 0.00001 -0.00022 -0.00022 -0.00018 -0.00017 -0.00018 -0.00014 -0.00003 -0.00006 -0.00002 0.00011 0.00008 0.00013 0.00016 0.00013 0.00017 -0.00045 -0.00037 -0.00043 -0.00041 -0.00033 -0.00039 -0.00048 -0.00040 -0.00045 0.00035 0.00043 0.00041 0.00037 0.00045 0.00043 0.00031 0.00039 0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="161">0.00001 -0.00009 -0.00006 -0.00006 0.00007 -0.00017 0.00014 0.00005 0.00005 0.00005 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00010 -0.00011 0.00001 0.00005 0.00018 -0.00023 0.00005 0.00003 -0.00004 0.00002 -0.00006 0.00000 0.00006 0.00014 -0.00012 -0.00002 -0.00004 -0.00001 0.00004 -0.00010 0.00014 -0.00005 -0.00002 -0.00002 0.00011 -0.00013 0.00001 0.00004 -0.00008 -0.00002 -0.00001 0.00005 0.00003 0.00004 -0.00002 -0.00008 0.00004 -0.00001 0.00002 0.00019 -0.00007 -0.00012 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00028 0.00037 0.00036 0.00009 0.00018 0.00017 -0.00022 0.00001 -0.00004 0.00019 -0.00080 0.00067 -0.00086 0.00061 -0.00022 -0.00044 -0.00016 -0.00038 -0.00001 -0.00012 -0.00012 -0.00010 -0.00022 -0.00022 -0.00007 -0.00019 -0.00018 0.00002 0.00013 0.00013 0.00012 0.00024 0.00023 0.00005 0.00017 0.00016 0.00087 -0.00059 0.00086 -0.00060 0.00088 -0.00058 -0.00018 -0.00013 -0.00011 0.00003 0.00008 0.00010 -0.00002 0.00002 0.00005 0.00016 0.00009 0.00012 0.00002 -0.00005 -0.00002 -0.00004 -0.00011 -0.00008 -0.00060 -0.00061 -0.00062 -0.00068 -0.00069 -0.00071 -0.00062 -0.00064 -0.00065 0.00055 0.00053 0.00056 0.00058 0.00057 0.00059 0.00063 0.00061 0.00064</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="161">-0.00011 -0.00032 0.00000 0.00003 0.00007 -0.00010 0.00033 0.00007 -0.00001 -0.00002 -0.00002 -0.00004 0.00004 -0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00006 0.00007 0.00007 0.00007 0.00006 0.00007 0.00007 -0.00012 0.00004 0.00004 0.00037 -0.00042 0.00000 -0.00002 0.00003 0.00005 -0.00006 0.00000 0.00002 0.00002 -0.00005 -0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00002 0.00019 -0.00019 0.00000 0.00007 -0.00005 -0.00003 -0.00004 0.00006 -0.00002 0.00006 -0.00002 -0.00005 0.00006 -0.00003 -0.00003 0.00026 -0.00011 -0.00015 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00005 0.00002 -0.00004 0.00002 0.00027 0.00032 0.00033 0.00011 0.00016 0.00016 -0.00021 0.00002 -0.00006 0.00017 -0.00075 0.00062 -0.00081 0.00057 -0.00020 -0.00042 -0.00014 -0.00036 -0.00043 -0.00042 -0.00039 -0.00044 -0.00043 -0.00041 -0.00043 -0.00043 -0.00040 0.00043 0.00040 0.00042 0.00045 0.00041 0.00044 0.00041 0.00037 0.00040 0.00081 -0.00055 0.00083 -0.00053 0.00081 -0.00055 -0.00021 -0.00017 -0.00010 -0.00019 -0.00015 -0.00008 -0.00019 -0.00016 -0.00009 0.00013 0.00003 0.00011 0.00013 0.00004 0.00011 0.00012 0.00002 0.00009 -0.00105 -0.00098 -0.00105 -0.00109 -0.00103 -0.00109 -0.00110 -0.00104 -0.00110 0.00090 0.00097 0.00097 0.00096 0.00102 0.00102 0.00094 0.00100 0.00100</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="161">2.37044 2.36975 2.79884 2.61954 1.92410 2.63908 2.71154 1.92801 2.94606 2.94604 2.93972 2.91810 2.09212 2.09758 2.91808 2.09758 2.09215 2.91701 2.09276 2.09313 2.91701 2.09312 2.09277 2.09120 2.09027 2.08799 2.09027 2.09120 2.08799 1.99594 2.16969 2.11755 1.97601 2.17949 2.12769 1.96326 1.96313 1.76257 1.92309 1.92299 1.92315 2.01188 1.87125 1.88418 1.91080 1.91431 1.86560 2.01194 1.88412 1.87135 1.91429 1.91079 1.86553 2.21799 2.20648 1.85871 1.95247 1.91524 1.91023 1.91276 1.90763 1.86334 1.95246 1.91024 1.91525 1.90760 1.91279 1.86333 2.25501 2.19662 1.83156 1.94012 1.94023 1.94039 1.87979 1.88015 1.88040 1.94018 1.94014 1.94039 1.87980 1.88041 1.88016 2.04980 -2.04946 0.00024 -1.09190 1.09203 -3.14146 3.14142 0.00004 -0.00007 -3.14145 3.14102 0.00050 -0.00063 -3.14115 3.14144 -0.00035 -0.00009 3.14130 -0.95988 -3.09206 1.18671 3.11765 0.98547 -1.01894 0.99196 -1.14021 3.13856 0.96107 -1.18549 3.09334 -3.11639 1.02023 -0.98412 -0.99081 -3.13736 1.14147 -3.14096 -0.00043 1.06342 -2.07923 -1.06222 2.07831 3.06806 0.94117 -1.09818 -1.10431 3.05198 1.01263 0.93757 -1.18932 3.05451 -3.06771 1.09857 -0.94078 -0.93728 -3.05418 1.18966 1.10450 -1.01241 -3.05176 -1.05457 1.03933 3.13417 1.07375 -3.11554 -1.02071 3.11018 -1.07911 1.01572 -1.03939 1.05449 -3.13421 1.07903 -3.11027 -1.01578 3.11544 -1.07386 1.02062</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">0.000192 0.000020 0.003306 0.000684</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">-1.356373e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 11 5 11 18 8 11 23 6 7 8 9 14 15 10 16 17 12 19 20 13 21 22 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2544 1.2542 1.4811 1.3862 1.0182 1.3966 1.4347 1.0202 1.559 1.559 1.5556 1.5442 1.1071 1.11 1.5442 1.11 1.1071 1.5436 1.1074 1.1076 1.5436 1.1076 1.1074 1.1066 1.1061 1.1049 1.1061 1.1066 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">5 5 11 8 8 11 3 3 3 6 6 7 5 5 5 9 9 14 5 5 5 10 10 16 1 1 4 6 6 6 12 12 19 7 7 7 13 13 21 2 2 3 9 9 9 24 24 25 10 10 10 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">11 18 18 11 23 23 6 7 8 7 8 8 9 14 15 14 15 15 10 16 17 16 17 17 4 5 5 12 19 20 19 20 20 13 21 22 21 22 22 3 4 4 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">114.3546 124.321 121.3244 113.2144 124.8541 121.9315 112.4865 112.4802 100.986 110.1823 110.1825 110.1886 115.2712 107.2132 107.9583 109.4822 109.6794 106.8921 115.2752 107.9535 107.219 109.6783 109.4815 106.8883 127.0709 126.4331 106.496 111.8645 109.7381 109.4495 109.5952 109.2959 106.7627 111.8643 109.45 109.7387 109.2942 109.5965 106.7623 129.188 125.8631 104.9489 111.1595 111.1649 111.1789 107.7029 107.7237 107.7414 111.1626 111.1604 111.1792 107.7033 107.7414 107.7244</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">11 11 11 18 18 18 5 5 18 18 11 11 23 23 8 8 23 23 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 6 6 7 7 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">5 5 5 5 5 5 11 11 11 11 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">6 7 8 6 7 8 2 4 2 4 1 5 1 5 2 3 2 3 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 1 4 1 4 1 4 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">117.4292 -117.4435 -0.005 -62.5676 62.5598 -180.0017 180.0024 0.0011 -0.0007 -180.002 180.0102 -0.007 0.0101 -180.0071 180.0027 0.0039 0.0028 180.004 -54.9729 -177.1377 68.016 178.6532 56.4884 -58.3579 56.8599 -65.3049 179.8488 55.0404 -67.9461 177.2114 -178.582 58.4314 -56.4111 -56.7924 -179.7789 65.3785 -180.0102 0.0069 60.8822 -119.1007 -60.9073 119.1097 175.7989 53.9349 -62.9152 -63.2619 174.8742 58.024 53.7297 -68.1342 175.0156 -175.7746 62.9414 -53.9088 -53.7097 -174.9936 68.1561 63.2763 -58.0076 -174.8579 -60.3622 59.6053 179.6346 61.5838 -178.4487 -58.4194 178.2631 -61.7693 58.2599 -59.6047 60.3624 -179.6326 61.7693 -178.2635 -58.2586 178.4479 -61.585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.005314"
                                 y3="0.361062"
                                 z3="2.271336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.006055"
                                 y3="-3.126924"
                                 z3="-0.769406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.004156"
                                 y3="-0.801788"
                                 z3="-1.091702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.000052"
                                 y3="-1.605058"
                                 z3="1.036963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.000611"
                                 y3="0.4215"
                                 z3="-0.234756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.266331"
                                 y3="1.271222"
                                 z3="-0.450444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.266086"
                                 y3="1.26818"
                                 z3="-0.4566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.002119"
                                 y3="-0.192824"
                                 z3="1.204653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.576622"
                                 y3="0.509829"
                                 z3="-0.207956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.575694"
                                 y3="0.503871"
                                 z3="-0.21965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.00373"
                                 y3="-1.993876"
                                 z3="-0.351734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.788996"
                                 y3="1.403741"
                                 z3="-0.452947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.789032"
                                 y3="1.394497"
                                 z3="-0.471739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.22372"
                                 y3="2.151491"
                                 z3="0.226441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.262225"
                                 y3="1.683663"
                                 z3="-1.478976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.258268"
                                 y3="1.680109"
                                 z3="-1.48532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.228596"
                                 y3="2.148887"
                                 z3="0.220011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.006352"
                                 y3="-0.758209"
                                 z3="-2.098296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.630179"
                                 y3="-0.38066"
                                 z3="-0.865852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.605953"
                                 y3="0.122648"
                                 z3="0.830943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.609195"
                                 y3="0.117912"
                                 z3="0.819581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.623835"
                                 y3="-0.387556"
                                 z3="-0.876694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.001055"
                                 y3="-2.281601"
                                 z3="1.794266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.821029"
                                 y3="1.777227"
                                 z3="-1.482652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.794594"
                                 y3="2.273939"
                                 z3="0.214237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.722764"
                                 y3="0.855503"
                                 z3="-0.27683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.7995"
                                 y3="2.266086"
                                 z3="0.193567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.817469"
                                 y3="1.76573"
                                 z3="-1.502366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.722301"
                                 y3="0.844499"
                                 z3="-0.298481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16N2O2/c1-3-5-9(6-4-2)7(12)10-8(13)11-9/h10-11H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,10,6,7,8,11,5,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s7;s2s3s4;s9;s10;s6;s6;s7;s7;s3;s9;s9;s10;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                            size="3">0.9042992 0.5918935 0.4748923</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="162">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">1.13243 0.85921 0.97387 0.82701 1.02081 1.26847 1.12664 0.35031 0.38429 0.22608 1.13243 0.85927 0.97320 0.81696 1.06183 1.08885 1.26916 0.37399 0.22280 0.39733 1.15910 0.83118 0.80991 0.76874 1.21404 0.93644 0.97340 0.50090 0.09046 0.18414 1.15919 0.83106 0.82883 0.72682 1.15543 0.98097 0.97470 0.49488 0.11237 0.17402 1.17439 0.81387 0.73304 0.53072 0.91749 0.82483 0.81358 0.00715 -0.11918 -0.02706 1.17429 0.81413 0.72357 0.64411 0.85590 0.88681 0.92197 0.03206 0.14350 0.23291 1.17429 0.81413 0.72357 0.64411 0.85584 0.88692 0.92191 0.03193 0.14360 0.23293 1.17452 0.81394 0.78958 0.27497 0.72878 0.84548 0.92106 0.17079 0.06976 0.12095 1.17425 0.81425 0.72145 0.61618 0.85456 0.89254 0.92394 0.03313 0.13335 0.18743 1.17425 0.81425 0.72144 0.61619 0.85456 0.89253 0.92395 0.03304 0.13351 0.18737 1.17445 0.81440 0.79093 0.11037 0.78474 0.88473 0.84610 0.15195 0.08857 0.18968 1.17422 0.81433 0.72489 0.68591 0.89410 0.90548 0.92196 0.16997 0.19835 0.22585 1.17422 0.81433 0.72489 0.68591 0.89404 0.90562 0.92187 0.16987 0.19859 0.22571 0.50873 0.26966 0.51274 0.28401 0.51274 0.28404 0.50873 0.26966 0.49322 0.20111 0.51273 0.27383 0.51457 0.26242 0.51457 0.26241 0.51273 0.27381 0.48509 0.17604 0.51498 0.27386 0.51433 0.26740 0.51414 0.26042 0.51433 0.26742 0.51498 0.27385 0.51414 0.26041</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0010 2.5434 -1.8163</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1253</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.3183 -89.4853 -80.7216</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0397 0.0211 -9.5763</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8568 -7.3102 1.4534 0.0397 0.0211 -9.5763</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.1550 34.1540 -14.2161 -0.1721 -5.0180 6.7024 0.0394 -15.4996 30.1413 -0.0081</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2037.5165 -1215.2207 -510.4488 -0.6618 -1.8947 -0.2878 -56.8681 -1.8363 -16.3025 -521.7897 -425.4640 -244.2975 9.3578 -0.5717 -0.1372</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="-0.00554"
                                 y3="0.364696"
                                 z3="2.305811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.006552"
                                 y3="-3.188124"
                                 z3="-0.800053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.004152"
                                 y3="-0.816861"
                                 z3="-1.062048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.000082"
                                 y3="-1.632031"
                                 z3="1.021562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.00054"
                                 y3="0.391982"
                                 z3="-0.206309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.278443"
                                 y3="1.263651"
                                 z3="-0.400271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.278488"
                                 y3="1.260484"
                                 z3="-0.406873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.002234"
                                 y3="-0.248404"
                                 z3="1.211405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.618357"
                                 y3="0.523978"
                                 z3="-0.195085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.617642"
                                 y3="0.518009"
                                 z3="-0.206945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.003959"
                                 y3="-2.013066"
                                 z3="-0.361623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.828702"
                                 y3="1.429908"
                                 z3="-0.506762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.828586"
                                 y3="1.420717"
                                 z3="-0.525558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.210103"
                                 y3="2.10831"
                                 z3="0.312129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.244189"
                                 y3="1.698879"
                                 z3="-1.420805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.240617"
                                 y3="1.694679"
                                 z3="-1.427719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.215334"
                                 y3="2.106128"
                                 z3="0.304852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.006656"
                                 y3="-0.799556"
                                 z3="-2.080049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.651707"
                                 y3="-0.375416"
                                 z3="-0.840362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.687009"
                                 y3="0.168773"
                                 z3="0.851799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.690414"
                                 y3="0.164122"
                                 z3="0.8401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.645889"
                                 y3="-0.382374"
                                 z3="-0.851092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.000814"
                                 y3="-2.323471"
                                 z3="1.771737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.807227"
                                 y3="1.777888"
                                 z3="-1.556991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.836063"
                                 y3="2.324381"
                                 z3="0.14385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.780892"
                                 y3="0.891805"
                                 z3="-0.350121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.84101"
                                 y3="2.31606"
                                 z3="0.123778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.802997"
                                 y3="1.767299"
                                 z3="-1.576155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.780265"
                                 y3="0.880656"
                                 z3="-0.372606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C9H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16N2O2/c1-3-5-9(6-4-2)7(12)10-8(13)11-9/h10-11H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,10,6,7,8,11,5,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s7;s2s3s4;s9;s10;s6;s6;s7;s7;s3;s9;s9;s10;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.719012 0.000000 3.569124 2.385694 0.000000 2.374079 2.395777 2.237397 0.000000 2.512276 3.629012 1.481082 2.367339 0.000000 3.127237 4.647132 2.527904 3.469984 1.558995 0.000000 3.127537 4.647153 2.527801 3.470131 1.558985 2.556941 0.000000 1.254443 3.562021 2.343453 1.396592 1.555640 2.554201 2.554289 0.000000 3.628318 4.578997 3.063257 3.603328 2.621167 1.544211 3.971485 3.072831 0.000000 3.627744 4.579694 3.063801 3.603385 2.621213 3.971502 1.544206 3.072372 5.236016 0.000000 3.573381 1.254188 1.386183 1.434713 2.410060 3.516060 3.516084 2.363998 3.646836 3.647336 0.000000 4.873053 6.001755 4.470290 5.135130 3.977736 2.557890 5.110975 4.521603 1.543627 6.517422 5.148183 0.000000 4.873142 6.002087 4.470397 5.135324 3.977740 5.110979 2.557882 4.521501 6.517394 1.543626 5.148411 7.657316 0.000000 2.914231 5.544158 3.449536 3.994695 2.162776 1.107083 2.725593 2.798671 2.179576 4.177334 4.346776 2.826282 5.153919 0.000000 4.150847 5.079358 2.827605 4.313689 2.174774 1.109994 2.753933 3.503429 2.184289 4.216829 4.054451 2.754547 5.158670 1.780970 0.000000 4.151328 5.078500 2.826836 4.313388 2.174704 2.754469 1.109994 3.503448 4.216825 2.184271 4.053753 5.159095 2.754366 3.033841 2.484819 0.000000 2.915480 5.544630 3.449554 3.995590 2.162853 2.725048 1.107093 2.799513 4.177358 2.179570 4.347255 5.153473 2.826385 2.425449 3.031995 1.780936 0.000000 4.537775 2.709916 1.018151 3.211393 2.220518 2.948884 2.948707 3.337292 3.482214 3.483020 2.103711 4.696145 4.696289 3.953034 2.865008 2.863989 3.952722 0.000000 4.184152 3.861320 2.693244 3.475190 2.831891 2.183134 4.279078 3.356975 1.107432 5.381957 3.149866 2.180780 6.731967 3.094406 2.573076 4.447524 4.735354 2.951781 0.000000 3.066327 4.602415 3.439769 3.239026 2.895951 2.179564 4.301308 2.745065 1.107633 5.420538 3.664912 2.177064 6.776242 2.496858 3.096398 4.790704 4.390988 4.088727 1.777863 0.000000 3.065467 4.604485 3.441101 3.240041 2.896225 4.301082 2.179561 2.744878 5.420715 1.107626 3.666597 6.776069 2.177036 4.390062 4.790435 3.096372 2.496745 4.090248 5.626127 5.377438 0.000000 4.182774 3.861384 2.693696 3.474139 2.831777 4.279371 2.183140 3.355705 5.381832 1.107435 3.149672 6.732255 2.180798 4.735532 4.448471 2.573216 3.094404 2.953027 5.297611 5.625248 1.777855 0.000000 2.740712 2.713261 3.209398 1.020222 3.359516 4.384240 4.384464 2.149389 4.340094 4.340159 2.155829 5.826199 5.826521 4.820525 5.284095 5.283859 4.821634 4.142297 4.201648 3.779149 3.780213 4.200418 0.000000 5.608524 6.299155 4.630451 5.724581 4.270357 2.827931 5.239749 5.126585 2.200111 6.684973 5.501371 1.106586 7.713434 3.216806 2.567870 5.050185 5.366593 4.621812 2.546665 3.105867 7.111232 6.841618 6.511740 0.000000 4.824143 6.778187 5.099523 5.580172 4.309062 2.821814 5.252980 4.742512 2.199803 6.710912 5.809817 1.106089 7.746712 2.640203 3.091473 5.351545 5.058672 5.419324 3.108099 2.543258 6.909875 7.094515 6.242930 1.786714 0.000000 5.499250 6.296235 5.122854 5.577401 4.808562 3.522490 6.070851 5.159141 2.199065 7.409354 5.590841 1.104879 8.627493 3.830013 3.782328 6.169635 6.152910 5.352260 2.525790 2.520264 7.600432 7.551926 6.140439 1.785974 1.785773 0.000000 4.824927 6.778883 5.099671 5.580989 4.309123 5.252713 2.821764 4.742954 6.710936 2.199772 5.810399 7.746440 1.106088 5.058891 5.350318 3.091165 2.640272 5.419266 7.094292 6.910564 2.543192 3.108091 6.244047 7.849213 7.677104 8.751588 0.000000 5.608711 6.298510 4.629965 5.724246 4.270231 5.239980 2.827937 5.126339 6.684833 2.200120 5.500833 7.713641 1.106584 5.367781 5.050040 2.567703 3.216985 4.621267 6.840747 7.111289 3.105850 2.546706 6.511480 7.610256 7.850095 8.715091 1.786716 0.000000 5.498921 6.296928 5.123235 5.577546 4.808591 6.070864 3.522483 5.158822 7.409342 2.199067 5.591292 8.627513 1.104878 6.153089 6.169462 3.782196 3.830074 5.352857 7.551868 7.600403 2.520229 2.525817 6.140666 8.715091 8.751696 9.561190 1.785772 1.785979 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8836128 0.5797195 0.4633444</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= 159 160 160 160 160 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6105 NPrTT= 30702 LenC2= 5753 LenP2D= 19604.</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= 162 RedAO= T EigKep= 2.06D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29.</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">-611.360538612817</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.237709367257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.122829245560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.628904874051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.391195506793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.714931784562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086026910511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.752439902291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037508117729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764014188656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011574286365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764402647429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000388458774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764434203174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031555745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764440189623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005986448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764492114002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051924380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764492116317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764492274365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764492419697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764492448260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764492448680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764492448725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.764492448746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-611.764492449</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.092294960957e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.135678662039e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.060198836197e+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=89430782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99284 IEndB=       99284 NGot=   939524096 MDV=   852258607</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258607 LenY=   852231922</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.05161915e-04 1.00063361e+00 -7.14576065e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000203631 0.044031270 0.063837253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000130094 -0.065755090 -0.023018776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079598 0.004137757 0.030178786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025175 0.017283239 -0.018719724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017193 -0.005436831 -0.003825191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004194526 0.004616539 0.003156879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004224387 0.004583938 0.003125379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204214 -0.053066741 -0.060808620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293102 -0.004590946 0.000812928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000284297 -0.004568982 0.000834753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105686 0.060587399 0.016254262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006270849 -0.000960667 0.001414508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006273662 -0.000980313 0.001377359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000878434 -0.002483297 -0.000008039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001261993 -0.000927179 -0.001600867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271864 -0.000927413 -0.001591683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000886722 -0.002472304 -0.000002776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027414 -0.003977072 -0.009000481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000959017 0.000949382 -0.000155896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351493 0.001350903 -0.000288578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000356568 0.001350170 -0.000293579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949152 0.000945577 -0.000153257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003179 -0.002658507 0.002683183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000831137 0.002089586 -0.006703640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000939803 0.004924702 0.003930538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005043516 -0.002524433 0.000678553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908752 0.004934778 0.003929551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000856263 0.002079758 -0.006701460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005039090 -0.002535223 0.000658633</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065755090</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016453171</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">-611.774328286324</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774369419333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041133009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774364979836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004439497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774369789731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004809895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774482281917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112492186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774482582301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774482505208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000077092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774482610592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774482616554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774482616782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774482616826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774482616830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774482616832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-611.774482617</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">6.087831031627e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.121194550445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.053194938058e+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=89430782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99284 IEndB=       99284 NGot=   939524096 MDV=   852258607</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258607 LenY=   852231922</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=  13203 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="162">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-18.763097 -18.751426 -14.054550 -14.039675 -10.045518 -10.025408 -9.975739 -9.913134 -9.913125 -9.900924 -9.900918 -9.889409 -9.889406 -0.990938 -0.965318 -0.902655 -0.835998 -0.746746 -0.717252 -0.680478 -0.620409 -0.616205 -0.598650 -0.560463 -0.535695 -0.526556 -0.481499 -0.464881 -0.444399 -0.419803 -0.417546 -0.406600 -0.382416 -0.381827 -0.373507 -0.365274 -0.354930 -0.349502 -0.342114 -0.336965 -0.330929 -0.309265 -0.305265 -0.296860 -0.291191 -0.289145 -0.253386 -0.242603 -0.230547 -0.219852 -0.061716 0.003375 0.043256 0.069050 0.078149 0.081659 0.084467 0.092174 0.099676 0.113790 0.126265 0.132579 0.133316 0.143874 0.144800 0.158472 0.158737 0.167641 0.175186 0.176036 0.183603 0.195264 0.201054 0.209069 0.216236 0.217084 0.225090 0.237242 0.244048 0.247890 0.257212 0.262531 0.265236 0.270552 0.274571 0.310404 0.311337 0.314491 0.328138 0.352571 0.364334 0.367957 0.370772 0.374731 0.376548 0.413813 0.414565 0.432885 0.436634 0.449723 0.478729 0.494582 0.503961 0.519709 0.546642 0.551413 0.567716 0.578275 0.613505 0.635019 0.684643 0.690393 0.706613 0.722060 0.788964 0.789037 0.797262 0.822671 0.841495 0.851569 0.869678 0.879316 0.880374 0.916544 0.933220 0.968659 0.977966 1.008989 1.016551 1.031445 1.052110 1.055901 1.080261 1.083640 1.096430 1.125755 1.152537 1.182716 1.193260 1.207685 1.223485 1.228378 1.259078 1.354605 1.403459 1.463285 1.495402 1.639085 1.746288 22.365898 22.422007 22.528134 22.562142 22.599083 22.638203 22.650202 22.661628 22.672816 31.457266 31.514632 41.529056 41.554543</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="162">29.117081 29.117732 22.043320 22.044531 15.959222 15.956035 15.958672 15.956613 15.957436 15.957901 15.958465 15.957432 15.957646 2.227820 2.628136 2.276581 2.051734 1.549493 1.337479 1.493248 1.399045 1.508137 1.818737 1.515800 1.434632 1.318978 1.413877 1.636046 1.184258 0.884086 1.217151 1.294612 1.301898 2.120133 2.246164 1.109299 1.399747 1.405548 1.256448 1.295663 1.274942 1.241469 1.211616 1.049338 1.144369 1.340630 2.146410 2.326053 1.973710 2.416176 2.231795 2.343982 1.443040 1.304591 1.361250 1.082903 1.039359 1.336626 1.485491 1.040707 1.307862 1.606720 0.983675 1.226647 0.977462 1.883998 1.239614 1.009620 1.321782 0.869832 1.209134 1.762605 1.617779 1.484365 1.261611 1.478044 1.759598 1.862188 1.357959 1.390413 1.792820 1.307729 2.009951 1.295457 1.213937 1.755779 1.218766 1.276539 1.747998 1.615634 1.738433 1.748723 1.986637 2.839103 2.374721 2.573271 1.964592 1.480141 2.149172 2.323793 3.508561 2.960820 2.754580 2.136883 1.881077 2.145399 2.102493 1.915075 1.944442 2.353171 2.566121 2.210090 2.470539 2.015751 2.641166 2.867710 2.661462 2.761150 2.491514 2.869681 2.860425 3.022443 3.140532 2.992712 2.819065 2.973256 3.039375 2.513686 3.149349 2.795833 2.901100 2.550756 2.582874 2.633807 2.614811 3.179070 2.552625 2.692357 2.575054 2.677011 2.661913 2.613302 2.706083 2.669674 3.703722 3.370738 3.797783 5.105384 5.143531 57.396577 57.409051 57.407100 57.413694 57.409851 57.402957 57.388629 57.375351 57.371856 80.073972 80.075858 105.846422 105.841112</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.087831031627D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT995S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T07:47:41.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.169138 -0.195825 -0.468318 -0.438284 0.331162 -0.429251 -0.429233 0.090184 -0.351067 -0.351087 0.164086 -0.715043 -0.715056 0.221610 0.203245 0.203222 0.221608 0.305673 0.213438 0.223011 0.223020 0.213452 0.338874 0.211154 0.218262 0.225442 0.218246 0.211165 0.225449</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="45">-10.02541 -9.97574 -9.91313 -9.91312 -9.90092 -9.90092 -9.88941 -9.88941 -0.99094 -0.96532 -0.90265 -0.83600 -0.74675 -0.71725 -0.68048 -0.62041 -0.61620 -0.59865 -0.56046 -0.53569 -0.52656 -0.48150 -0.46488 -0.44440 -0.41980 -0.41755 -0.40660 -0.38242 -0.38183 -0.37351 -0.36527 -0.35493 -0.34950 -0.34211 -0.33696 -0.33093 -0.30927 -0.30526 -0.29686 -0.29119 -0.28915 -0.25339 -0.24260 -0.23055 -0.21985</array>
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                               size="162">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">1.13253 0.85914 0.97660 0.85262 1.02135 1.24524 1.10815 0.36755 0.39547 0.25691 1.13253 0.85919 0.97669 0.84095 1.06438 1.05368 1.26262 0.38924 0.24108 0.41192 1.15910 0.83117 0.81159 0.76604 1.20500 0.94351 0.97962 0.48912 0.07665 0.19187 1.15918 0.83106 0.83032 0.71948 1.15133 0.98679 0.98188 0.48210 0.09772 0.16765 1.17441 0.81388 0.73360 0.53719 0.91101 0.82560 0.81251 0.02604 -0.11211 -0.01740 1.17432 0.81414 0.72416 0.64678 0.84742 0.88217 0.92429 0.02789 0.14249 0.21625 1.17432 0.81414 0.72417 0.64678 0.84734 0.88234 0.92420 0.02777 0.14259 0.21619 1.17455 0.81399 0.78847 0.28265 0.72419 0.84389 0.91103 0.17430 0.06577 0.11582 1.17427 0.81426 0.72139 0.62231 0.84676 0.89036 0.92507 0.03707 0.13624 0.18737 1.17427 0.81426 0.72139 0.62232 0.84678 0.89037 0.92505 0.03706 0.13641 0.18724 1.17449 0.81441 0.79205 0.12357 0.77971 0.88042 0.83562 0.16002 0.08038 0.19847 1.17425 0.81435 0.72376 0.69549 0.88764 0.89925 0.91503 0.17105 0.19730 0.22297 1.17425 0.81435 0.72376 0.69549 0.88761 0.89940 0.91491 0.17099 0.19754 0.22279 0.50972 0.26534 0.51202 0.29192 0.51202 0.29194 0.50972 0.26540 0.48833 0.19769 0.51315 0.27679 0.51422 0.26293 0.51422 0.26290 0.51315 0.27678 0.48232 0.17217 0.51082 0.28186 0.51054 0.27380 0.51073 0.26603 0.51054 0.27381 0.51082 0.28186 0.51073 0.26602</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.215565 -0.232273 -0.453675 -0.407512 0.295265 -0.399895 -0.399821 0.105349 -0.355106 -0.355147 0.160865 -0.701089 -0.701091 0.224940 0.196060 0.196039 0.224878 0.313976 0.210056 0.222852 0.222879 0.210072 0.345508 0.207322 0.215652 0.223245 0.215644 0.207324 0.223249</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">5.84972641e-04 1.01683008e+00 -7.67090961e-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">0.0015 2.5845 -1.9498</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2375</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.0324 -90.3382 -81.6875</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0435 0.0248 -9.9795</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6537 -7.6522 0.9985 0.0435 0.0248 -9.9795</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.1615 39.9263 -17.0694 -0.1879 -3.6945 6.6674 0.0491 -14.7784 32.1226 -0.0113</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2071.7241 -1260.0352 -525.0730 -0.6058 -1.8803 -0.1906 -64.5575 -1.8578 -18.1910 -535.7629 -435.5525 -251.0449 10.0403 -0.5605 -0.1199</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">-611.7744826</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.504E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.664E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9468489,-5.6892224,0.7423735,0.0323085,0.0184626,-7.419544</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H16N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.000585 1.0168301 -0.767091</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00553997"
                        y3="0.3646965"
                        z3="2.30581134">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011175 -0.000006685 -0.000062342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000680 0.000171292 0.000082572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001932 0.000016364 0.000075390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009569 0.000129691 0.000073991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000012448 0.000015151 -0.000025807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006258 -0.000024205 0.000012422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003843 -0.000024638 0.000007392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000031550 -0.000044343 0.000053674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006777 0.000020339 0.000007966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004679 0.000019782 0.000006484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003232 -0.000242880 -0.000203563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020809 -0.000012452 -0.000000090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019692 -0.000011252 0.000000479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002353 0.000008034 0.000008801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004991 0.000002789 0.000001025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003747 0.000003325 0.000001478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002631 0.000008718 0.000008857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000075 0.000018012 -0.000037990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005094 0.000001791 -0.000009200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001365 -0.000010664 0.000000133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001029 -0.000011294 0.000000849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005118 0.000001334 -0.000008196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000924 -0.000058814 -0.000016369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001720 0.000007262 -0.000018663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000101 0.000020052 0.000017188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019533 -0.000011431 0.000012533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000185 0.000019472 0.000017540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001498 0.000007127 -0.000018436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000019529 -0.000011879 0.000011881</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.00655245"
                        y3="-3.18812415"
                        z3="-0.80005322"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.00415153"
                        y3="-0.81686108"
                        z3="-1.06204758"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.0000824"
                        y3="-1.63203093"
                        z3="1.02156165"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00053981"
                        y3="0.39198182"
                        z3="-0.20630867"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.27844258"
                        y3="1.26365094"
                        z3="-0.40027097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.27848776"
                        y3="1.26048354"
                        z3="-0.40687322"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00223399"
                        y3="-0.24840445"
                        z3="1.2114054"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61835732"
                        y3="0.52397844"
                        z3="-0.19508516"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.61764179"
                        y3="0.51800928"
                        z3="-0.2069454"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00395885"
                        y3="-2.01306648"
                        z3="-0.36162286"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8287016"
                        y3="1.42990761"
                        z3="-0.50676163"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.82858563"
                        y3="1.42071699"
                        z3="-0.52555801"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.21010276"
                        y3="2.10830962"
                        z3="0.31212854"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.24418882"
                        y3="1.69887906"
                        z3="-1.42080459"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.24061721"
                        y3="1.69467923"
                        z3="-1.42771944"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.21533397"
                        y3="2.10612802"
                        z3="0.30485161"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.00665551"
                        y3="-0.79955617"
                        z3="-2.0800486"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.65170652"
                        y3="-0.37541631"
                        z3="-0.84036153"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.68700934"
                        y3="0.16877334"
                        z3="0.85179924"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.69041377"
                        y3="0.16412216"
                        z3="0.84009984"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.64588945"
                        y3="-0.38237417"
                        z3="-0.85109162"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.00081437"
                        y3="-2.32347101"
                        z3="1.77173703"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.80722711"
                        y3="1.77788758"
                        z3="-1.55699129"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.83606273"
                        y3="2.32438095"
                        z3="0.14384998"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.78089212"
                        y3="0.89180455"
                        z3="-0.35012128"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.84101036"
                        y3="2.31606019"
                        z3="0.12377787"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.80299709"
                        y3="1.76729932"
                        z3="-1.57615481"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.78026509"
                        y3="0.8806556"
                        z3="-0.37260562"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H16N2O2/c1-3-5-9(6-4-2)7(12)10-8(13)11-9/h10-11H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,10,6,7,8,11,5,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s7;s2s3s4;s9;s10;s6;s6;s7;s7;s3;s9;s9;s10;s10;s4;s12;s12;s12;s13;s13;s13;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234754</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H16N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.00554"
                        y3="0.3647"
                        z3="2.30581"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.00655"
                        y3="-3.18812"
                        z3="-0.80005"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.00415"
                        y3="-0.81686"
                        z3="-1.06205"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.00008"
                        y3="-1.63203"
                        z3="1.02156"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00054"
                        y3="0.39198"
                        z3="-0.20631"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.27844"
                        y3="1.26365"
                        z3="-0.40027"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.27849"
                        y3="1.26048"
                        z3="-0.40687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00223"
                        y3="-0.2484"
                        z3="1.21141"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.61836"
                        y3="0.52398"
                        z3="-0.19509"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.61764"
                        y3="0.51801"
                        z3="-0.20695"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.00396"
                        y3="-2.01307"
                        z3="-0.36162"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8287"
                        y3="1.42991"
                        z3="-0.50676"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.82859"
                        y3="1.42072"
                        z3="-0.52556"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.2101"
                        y3="2.10831"
                        z3="0.31213"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.24419"
                        y3="1.69888"
                        z3="-1.42081"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.24062"
                        y3="1.69468"
                        z3="-1.42772"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.21533"
                        y3="2.10613"
                        z3="0.30485"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.00666"
                        y3="-0.79956"
                        z3="-2.08005"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.65171"
                        y3="-0.37542"
                        z3="-0.84036"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.68701"
                        y3="0.16877"
                        z3="0.8518"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.69041"
                        y3="0.16412"
                        z3="0.8401"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.64589"
                        y3="-0.38237"
                        z3="-0.85109"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.00081"
                        y3="-2.32347"
                        z3="1.77174"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.80723"
                        y3="1.77789"
                        z3="-1.55699"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.83606"
                        y3="2.32438"
                        z3="0.14385"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.78089"
                        y3="0.89181"
                        z3="-0.35012"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.84101"
                        y3="2.31606"
                        z3="0.12378"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.8030"
                        y3="1.7673"
                        z3="-1.57616"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.78026"
                        y3="0.88066"
                        z3="-0.37261"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <formula concise="C9H16N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</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/C9H16N2O2/c1-3-5-9(6-4-2)7(12)10-8(13)11-9/h10-11H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,10,6,7,8,11,5,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s7;s2s3s4;s9;s10;s6;s6;s7;s7;s3;s9;s9;s10;s10;s4;s12;s12;s12;s13;s13;s13;/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-5997.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=000234754-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">000234754</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000243 0.000050 0.004718 0.001413</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.857905e-07</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">847.4420108166</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.00554"
                                 y3="0.364696"
                                 z3="2.305811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.006552"
                                 y3="-3.188124"
                                 z3="-0.800053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.004152"
                                 y3="-0.816861"
                                 z3="-1.062048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.000082"
                                 y3="-1.632031"
                                 z3="1.021562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.00054"
                                 y3="0.391982"
                                 z3="-0.206309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.278443"
                                 y3="1.263651"
                                 z3="-0.400271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.278488"
                                 y3="1.260484"
                                 z3="-0.406873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.002234"
                                 y3="-0.248404"
                                 z3="1.211405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.618357"
                                 y3="0.523978"
                                 z3="-0.195085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.617642"
                                 y3="0.518009"
                                 z3="-0.206945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.003959"
                                 y3="-2.013066"
                                 z3="-0.361623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.828702"
                                 y3="1.429908"
                                 z3="-0.506762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.828586"
                                 y3="1.420717"
                                 z3="-0.525558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.210103"
                                 y3="2.10831"
                                 z3="0.312129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.244189"
                                 y3="1.698879"
                                 z3="-1.420805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.240617"
                                 y3="1.694679"
                                 z3="-1.427719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.215334"
                                 y3="2.106128"
                                 z3="0.304852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.006656"
                                 y3="-0.799556"
                                 z3="-2.080049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.651707"
                                 y3="-0.375416"
                                 z3="-0.840362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.687009"
                                 y3="0.168773"
                                 z3="0.851799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.690414"
                                 y3="0.164122"
                                 z3="0.8401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.645889"
                                 y3="-0.382374"
                                 z3="-0.851092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.000814"
                                 y3="-2.323471"
                                 z3="1.771737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.807227"
                                 y3="1.777888"
                                 z3="-1.556991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.836063"
                                 y3="2.324381"
                                 z3="0.14385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.780892"
                                 y3="0.891805"
                                 z3="-0.350121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.84101"
                                 y3="2.31606"
                                 z3="0.123778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.802997"
                                 y3="1.767299"
                                 z3="-1.576155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.780265"
                                 y3="0.880656"
                                 z3="-0.372606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C9H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16N2O2/c1-3-5-9(6-4-2)7(12)10-8(13)11-9/h10-11H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,10,6,7,8,11,5,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s7;s2s3s4;s9;s10;s6;s6;s7;s7;s3;s9;s9;s10;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.719011 0.000000 3.569124 2.385694 0.000000 2.374078 2.395777 2.237398 0.000000 2.512276 3.629012 1.481082 2.367339 0.000000 3.127237 4.647132 2.527904 3.469984 1.558995 0.000000 3.127537 4.647153 2.527802 3.470131 1.558985 2.556941 0.000000 1.254443 3.562021 2.343453 1.396592 1.555640 2.554201 2.554289 0.000000 3.628317 4.578997 3.063257 3.603327 2.621167 1.544211 3.971485 3.072830 0.000000 3.627744 4.579694 3.063802 3.603385 2.621213 3.971503 1.544207 3.072371 5.236016 0.000000 3.573380 1.254189 1.386182 1.434714 2.410060 3.516060 3.516084 2.363998 3.646835 3.647336 0.000000 4.873054 6.001756 4.470290 5.135132 3.977736 2.557890 5.110976 4.521604 1.543628 6.517423 5.148184 0.000000 4.873142 6.002087 4.470398 5.135324 3.977741 5.110980 2.557882 4.521501 6.517394 1.543626 5.148412 7.657317 0.000000 2.914232 5.544159 3.449537 3.994696 2.162777 1.107083 2.725593 2.798671 2.179576 4.177335 4.346776 2.826282 5.153920 0.000000 4.150847 5.079358 2.827604 4.313690 2.174774 1.109994 2.753933 3.503428 2.184289 4.216829 4.054451 2.754547 5.158671 1.780970 0.000000 4.151327 5.078500 2.826835 4.313387 2.174703 2.754469 1.109994 3.503447 4.216824 2.184271 4.053752 5.159095 2.754366 3.033841 2.484819 0.000000 2.915480 5.544630 3.449555 3.995590 2.162853 2.725049 1.107093 2.799513 4.177358 2.179570 4.347255 5.153474 2.826386 2.425449 3.031996 1.780936 0.000000 4.537775 2.709916 1.018151 3.211394 2.220518 2.948884 2.948708 3.337292 3.482214 3.483021 2.103711 4.696145 4.696290 3.953035 2.865008 2.863989 3.952722 0.000000 4.184152 3.861321 2.693244 3.475192 2.831891 2.183134 4.279079 3.356975 1.107431 5.381957 3.149866 2.180780 6.731968 3.094407 2.573076 4.447524 4.735354 2.951781 0.000000 3.066326 4.602415 3.439768 3.239026 2.895951 2.179563 4.301308 2.745065 1.107633 5.420538 3.664911 2.177065 6.776242 2.496858 3.096398 4.790703 4.390988 4.088727 1.777863 0.000000 3.065467 4.604485 3.441102 3.240041 2.896226 4.301082 2.179561 2.744878 5.420715 1.107626 3.666597 6.776070 2.177037 4.390063 4.790435 3.096372 2.496746 4.090248 5.626127 5.377438 0.000000 4.182773 3.861383 2.693696 3.474138 2.831777 4.279371 2.183140 3.355705 5.381831 1.107435 3.149672 6.732255 2.180798 4.735532 4.448471 2.573215 3.094404 2.953027 5.297611 5.625247 1.777856 0.000000 2.740711 2.713261 3.209398 1.020222 3.359517 4.384240 4.384464 2.149390 4.340093 4.340159 2.155829 5.826200 5.826521 4.820525 5.284095 5.283858 4.821634 4.142297 4.201648 3.779148 3.780214 4.200418 0.000000 5.608524 6.299156 4.630450 5.724582 4.270356 2.827930 5.239750 5.126585 2.200111 6.684973 5.501371 1.106586 7.713434 3.216806 2.567869 5.050185 5.366593 4.621812 2.546665 3.105867 7.111232 6.841618 6.511740 0.000000 4.824143 6.778187 5.099523 5.580172 4.309062 2.821814 5.252981 4.742512 2.199804 6.710912 5.809817 1.106089 7.746713 2.640203 3.091474 5.351545 5.058673 5.419323 3.108098 2.543258 6.909876 7.094514 6.242930 1.786714 0.000000 5.499250 6.296236 5.122853 5.577401 4.808562 3.522490 6.070851 5.159141 2.199066 7.409354 5.590840 1.104879 8.627493 3.830012 3.782327 6.169635 6.152910 5.352260 2.525790 2.520264 7.600432 7.551926 6.140439 1.785974 1.785772 0.000000 4.824927 6.778882 5.099671 5.580988 4.309123 5.252713 2.821764 4.742954 6.710935 2.199771 5.810399 7.746440 1.106088 5.058891 5.350318 3.091165 2.640272 5.419267 7.094292 6.910564 2.543192 3.108091 6.244047 7.849213 7.677104 8.751587 0.000000 5.608711 6.298509 4.629965 5.724246 4.270231 5.239981 2.827937 5.126339 6.684833 2.200120 5.500833 7.713641 1.106584 5.367781 5.050040 2.567703 3.216985 4.621267 6.840747 7.111288 3.105850 2.546706 6.511480 7.610255 7.850095 8.715090 1.786716 0.000000 5.498921 6.296928 5.123235 5.577546 4.808592 6.070864 3.522483 5.158822 7.409341 2.199067 5.591292 8.627513 1.104877 6.153089 6.169462 3.782196 3.830074 5.352858 7.551869 7.600403 2.520229 2.525818 6.140667 8.715091 8.751696 9.561190 1.785772 1.785978 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H16N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.000148"
                                 y3="-0.287012"
                                 z3="2.353737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.000522"
                                 y3="3.182679"
                                 z3="-0.844749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.000143"
                                 y3="0.805331"
                                 z3="-1.04412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.000161"
                                 y3="1.675159"
                                 z3="1.017274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.000065"
                                 y3="-0.380529"
                                 z3="-0.156798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.278342"
                                 y3="-1.255662"
                                 z3="-0.33081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.278599"
                                 y3="-1.255365"
                                 z3="-0.331285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.000153"
                                 y3="0.297018"
                                 z3="1.24354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.617917"
                                 y3="-0.509424"
                                 z3="-0.148453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.618099"
                                 y3="-0.509287"
                                 z3="-0.147754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.000294"
                                 y3="2.01959"
                                 z3="-0.375482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.828522"
                                 y3="-1.421982"
                                 z3="-0.439072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.828794"
                                 y3="-1.421359"
                                 z3="-0.439512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.212655"
                                 y3="-2.081313"
                                 z3="0.403778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.242126"
                                 y3="-1.717687"
                                 z3="-1.339427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.242693"
                                 y3="-1.716289"
                                 z3="-1.340416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.212793"
                                 y3="-2.081879"
                                 z3="0.402335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.000224"
                                 y3="0.761189"
                                 z3="-2.061314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.648714"
                                 y3="0.372675"
                                 z3="-0.8173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.688684"
                                 y3="-0.126663"
                                 z3="0.888531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.688754"
                                 y3="-0.127989"
                                 z3="0.88977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.648897"
                                 y3="0.373766"
                                 z3="-0.815348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.000293"
                                 y3="2.38614"
                                 z3="1.748957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.804916"
                                 y3="-1.797559"
                                 z3="-1.479705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.838444"
                                 y3="-2.298979"
                                 z3="0.23488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.780484"
                                 y3="-0.878933"
                                 z3="-0.298987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.83866"
                                 y3="-2.29928"
                                 z3="0.233235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.805339"
                                 y3="-1.795498"
                                 z3="-1.480664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.780706"
                                 y3="-0.878455"
                                 z3="-0.298543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C9H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">168.10849999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16N2O2/c1-3-5-9(6-4-2)7(12)10-8(13)11-9/h10-11H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,10,6,7,8,11,5,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s7;s2s3s4;s9;s10;s6;s6;s7;s7;s3;s9;s9;s10;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8836129 0.5797195 0.4633444</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= 6105 NPrTT= 30702 LenC2= 5753 LenP2D= 19604.</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= 162 RedAO= T EigKep= 2.06D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 159 160 160 160 160 MxSgAt= 29 MxSgA2= 29.</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">-611.370018990912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.148062895714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.221956095197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.618293990374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.470231094659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.740279982601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121985992228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.760875707148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020595724546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.773945822348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013070115200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774339858624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000394036277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774388293381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048434757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774395129633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006836252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774493114029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097984396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774492951456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000162574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774493315292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000363837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774493466032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774493500673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774493501629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774493501672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774493501712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.774493501721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-611.774493502</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">6.087830066591e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.121194378132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.053194867155e+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=89431054.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99556 IEndB=       99556 NGot=   939524096 MDV=   852258335</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   852258335 LenY=   852231650</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=  13203 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523640 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=89340011.</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= 13203 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 6.22D-15 1.11D-09 XBig12= 1.77D+02 6.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 6.22D-15 1.11D-09 XBig12= 8.02D+01 2.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 6.22D-15 1.11D-09 XBig12= 3.99D-01 7.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 6.22D-15 1.11D-09 XBig12= 1.95D-04 1.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.22D-15 1.11D-09 XBig12= 1.43D-08 1.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 6.22D-15 1.11D-09 XBig12= 8.03D-13 1.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.22D-15 1.11D-09 XBig12= 2.28D-16 2.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 404 with 90 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 113.20 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">111.778 -0.004 124.368 0.001 -4.436 103.463</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">141.382 -0.014 232.812 0.006 -26.926 199.363</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">PT1358.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T07:53:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.76310 -18.75143 -14.05456 -14.03968 -10.04552 -10.02541 -9.97574 -9.91314 -9.91313 -9.90092 -9.90092 -9.88941 -9.88941 -0.99094 -0.96532 -0.90266 -0.83600 -0.74675 -0.71725 -0.68048 -0.62041 -0.61621 -0.59865 -0.56046 -0.53570 -0.52656 -0.48150 -0.46488 -0.44440 -0.41980 -0.41755 -0.40660 -0.38242 -0.38183 -0.37351 -0.36527 -0.35493 -0.34950 -0.34211 -0.33696 -0.33093 -0.30926 -0.30526 -0.29686 -0.29119 -0.28915 -0.25339 -0.24260 -0.23055 -0.21985</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.06172 0.00337 0.04325 0.06905 0.07815 0.08166 0.08447 0.09217 0.09967 0.11379 0.12626 0.13258 0.13331 0.14387 0.14480 0.15847 0.15874 0.16764 0.17518 0.17604 0.18360 0.19526 0.20105 0.20907 0.21624 0.21708 0.22509 0.23723 0.24405 0.24788 0.25721 0.26253 0.26524 0.27055 0.27457 0.31040 0.31133 0.31448 0.32814 0.35257 0.36433 0.36796 0.37077 0.37473 0.37655 0.41380 0.41456 0.43287 0.43663 0.44971 0.47873 0.49458 0.50396 0.51971 0.54664 0.55140 0.56771 0.57827 0.61349 0.63501 0.68464 0.69039 0.70662 0.72205 0.78897 0.78903 0.79726 0.82268 0.84150 0.85156 0.86968 0.87931 0.88037 0.91654 0.93322 0.96866 0.97797 1.00899 1.01655 1.03144 1.05211 1.05590 1.08026 1.08364 1.09643 1.12575 1.15254 1.18272 1.19326 1.20769 1.22348 1.22838 1.25908 1.35460 1.40346 1.46328 1.49541 1.63909 1.74628 22.36589 22.42200 22.52813 22.56214 22.59908 22.63820 22.65020 22.66163 22.67282 31.45726 31.51463 41.52906 41.55454</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.215559 -0.232293 -0.453616 -0.407523 0.295128 -0.399894 -0.399822 0.105382 -0.355083 -0.355124 0.160883 -0.701109 -0.701106 0.224943 0.196064 0.196045 0.224882 0.313981 0.210057 0.222848 0.222877 0.210075 0.345509 0.207326 0.215657 0.223249 0.215646 0.207327 0.223252</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.215559 -0.232293 -0.139635 -0.062015 0.295128 0.021113 0.021105 0.105382 0.077823 0.077828 0.160883 -0.054878 -0.054881</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">1.13300099e-04 -1.03666673e+00 -7.39973931e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.11777823e+02 -3.88605650e-03 1.24367761e+02 1.42228608e-03 -4.43590751e+00 1.03462583e+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">-0.0011 -0.0008 -0.0008 0.7100 8.1408 11.1717 58.4900 64.7070 78.4778</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">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>
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                        x3="3.807227"
                        y3="1.777888"
                        z3="-1.556991"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.836063"
                        y3="2.324381"
                        z3="0.14385"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.780892"
                        y3="0.891805"
                        z3="-0.350121"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.84101"
                        y3="2.31606"
                        z3="0.123778"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.802997"
                        y3="1.767299"
                        z3="-1.576155"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.780265"
                        y3="0.880656"
                        z3="-0.372606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">168.10849999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H16N2O2/c1-3-5-9(6-4-2)7(12)10-8(13)11-9/h10-11H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,10,6,7,8,11,5,4,3,1,2/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,12.1,13.1/rA:29O1O1NNCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s4s5;s6;s7;s2s3s4;s9;s10;s6;s6;s7;s7;s3;s9;s9;s10;s10;s4;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
