<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088626</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.3340"
                        y3="0.2028"
                        z3="-0.2917"/>
                  <atom elementType="N" id="a2" x3="1.1384" y3="0.0639" z3="0.5754"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.6354"
                        y3="0.5756"
                        z3="-1.7288"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2289"
                        y3="0.1422"
                        z3="0.2986"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.9483"
                        y3="-0.9912"
                        z3="-0.0804"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8739"
                        y3="1.3745"
                        z3="0.4050"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3128"
                        y3="-0.8922"
                        z3="-0.3527"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.2837"
                        y3="-2.3240"
                        z3="-0.2026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6219"
                        y3="-0.2234"
                        z3="1.9592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2385"
                        y3="1.4732"
                        z3="0.1328"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.9578"
                        y3="0.3400"
                        z3="-0.2461"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.1142"
                        y3="0.2585"
                        z3="-0.4686"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.3245"
                        y3="2.2652"
                        z3="0.6993"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.8889"
                        y3="-1.7649"
                        z3="-0.6489"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.5294"
                        y3="-2.2863"
                        z3="-0.9347"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.1132"
                        y3="-2.6480"
                        z3="0.7646"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.9834"
                        y3="-3.0965"
                        z3="-0.5404"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9970"
                        y3="-1.0003"
                        z3="2.4079"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.5441"
                        y3="0.6995"
                        z3="2.5406"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6629"
                        y3="-0.5546"
                        z3="1.9417"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.7407"
                        y3="2.4326"
                        z3="0.2156"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.0202"
                        y3="0.4171"
                        z3="-0.4580"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6488"
                        y3="0.6411"
                        z3="-1.9514"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.2786"
                        y3="0.7416"
                        z3="-2.4960"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</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/C9H12N2O/c1-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,10,7,6,5,4,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s2;s6;s7s10;s1s2s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s3;s3;/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-17475.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=000088626.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000088626</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">12 4 9 12 12 23 24 5 6 7 8 10 13 11 14 15 16 17 18 19 20 11 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2338 1.3972 1.4937 1.4422 1.3849 1.0135 1.0148 1.3949 1.395 1.3949 1.4943 1.395 1.0871 1.3949 1.0868 1.0948 1.0945 1.0956 1.0933 1.0935 1.0926 1.3947 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">4 4 9 12 12 23 2 2 5 4 4 7 4 4 10 5 5 11 5 5 5 15 15 16 2 2 2 18 18 19 6 6 11 7 7 10 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">9 12 12 23 24 24 5 6 6 7 8 8 10 13 13 11 14 14 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 10 22 22 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">120.7344 120.7395 118.5262 123.4497 120.4149 116.127 120.8623 119.135 120.0027 119.9905 121.1679 118.8416 119.9954 120.7149 119.2898 120.0063 120.9787 119.0151 110.7502 110.6732 111.7181 109.3782 107.0025 107.1762 109.3815 107.8899 110.6023 109.9279 109.618 109.3989 120.0027 119.9977 119.9996 120.0024 120.0084 119.9892 123.9888 118.8559 117.1091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">9 9 12 12 4 4 4 12 12 12 4 4 9 9 23 23 24 24 2 2 6 6 2 2 5 5 4 4 8 8 4 4 4 7 7 7 4 4 13 13 5 5 14 14 6 6 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">5 6 5 6 18 19 20 18 19 20 1 3 1 3 1 2 1 2 7 8 7 8 10 13 10 13 11 14 11 14 15 16 17 15 16 17 11 21 11 21 10 22 10 22 7 22 7 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-90.0157 90.0074 89.9764 -90.0004 41.4464 -78.1065 162.2757 -138.5459 101.9011 -17.7167 179.9987 2.5059 -0.0089 -177.5017 -179.9518 -2.3253 1.1423 178.7688 -179.9904 0.021 -0.0137 179.9977 179.999 -0.0155 0.022 -179.9926 0.0037 -179.9783 179.9926 0.0106 -58.9512 62.5285 -178.1276 121.06 -117.4602 1.8837 -0.0202 -179.9983 179.9941 0.016 -0.0019 -179.9936 179.9804 -0.0113 0.0102 -179.9981 179.9883 -0.02</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4471 LenP2D= 15839.</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= 144 RedAO= T EigKep= 6.39D-04 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 16 out of a maximum of 121</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="66">0.00050 0.00125 0.00281 0.00570 0.01405 0.01739 0.01779 0.01944 0.02053 0.02151 0.02155 0.02156 0.02159 0.02160 0.02168 0.02665 0.05438 0.07145 0.07170 0.07269 0.07459 0.13900 0.15556 0.15848 0.15963 0.16000 0.16000 0.16004 0.16024 0.16050 0.16098 0.16427 0.16558 0.22005 0.22194 0.22741 0.24729 0.25018 0.25166 0.26750 0.28487 0.30691 0.33109 0.33544 0.34237 0.34285 0.34295 0.34371 0.34684 0.35082 0.35167 0.35239 0.35277 0.36040 0.42231 0.42915 0.43594 0.44816 0.45300 0.46073 0.46366 0.46479 0.47578 0.49434 0.49811 0.83477</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.97653012D-08.</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">0.00114082 0.00000086</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000088 0.00000050</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">2.40169 2.73150 2.78548 2.65831 2.63417 1.92370 1.92033 2.69881 2.67757 2.68061 2.86602 2.66828 2.07107 2.67107 2.07236 2.09081 2.08793 2.08466 2.09145 2.09045 2.08191 2.67180 2.06998 2.07055 2.06434 2.14625 2.07254 2.14301 2.03368 2.09650 2.09881 2.07974 2.10417 2.05850 2.11153 2.11315 2.10453 2.07186 2.10679 2.12097 2.07434 2.08783 1.94152 1.94381 1.93902 1.85589 1.88788 1.89262 1.93668 1.93913 1.87662 1.89363 1.90792 1.90962 2.08427 2.09741 2.10150 2.09386 2.09245 2.09687 2.14322 2.12583 2.01412 -1.75850 1.35046 1.37248 -1.80174 1.03757 -1.07078 3.12324 -2.09387 2.08097 -0.00820 -3.07898 0.06516 0.05195 -3.08709 -3.01462 0.12445 -0.02459 3.11448 3.12274 -0.02224 0.01424 -3.13074 -3.11596 0.03169 -0.00710 3.14055 -0.01165 3.14028 3.13333 0.00208 -1.20328 0.86378 2.97563 1.93482 -2.28131 -0.16945 -0.00310 -3.14034 3.13231 -0.00493 0.00176 -3.13516 3.13294 -0.00398 0.00577 -3.14050 -3.14019 -0.00327</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">-0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="111">0.00003 0.00003 -0.00006 -0.00011 -0.00005 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00007 0.00000 -0.00001 0.00000 -0.00013 0.00003 0.00009 -0.00004 0.00005 0.00016 0.00003 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00009 0.00008 0.00000 0.00002 -0.00003 -0.00003 0.00005 0.00001 -0.00002 -0.00004 0.00003 -0.00004 0.00007 0.00001 -0.00003 0.00004 -0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00163 0.00153 -0.00011 -0.00021 -0.00069 -0.00068 -0.00066 0.00098 0.00099 0.00101 0.00073 0.00091 -0.00101 -0.00084 -0.00096 -0.00113 0.00036 0.00019 -0.00029 -0.00048 -0.00019 -0.00038 0.00022 0.00020 0.00012 0.00010 0.00013 0.00006 0.00032 0.00025 -0.00152 -0.00153 -0.00145 -0.00172 -0.00172 -0.00165 0.00000 0.00002 0.00003 0.00004 0.00000 -0.00004 0.00006 0.00003 -0.00006 -0.00003 -0.00008 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">-0.00002 0.00007 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00006 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00013 -0.00001 -0.00007 0.00000 -0.00004 0.00004 0.00000 0.00005 -0.00005 -0.00003 0.00007 -0.00005 -0.00003 0.00007 -0.00004 0.00001 0.00009 0.00003 0.00001 -0.00008 -0.00007 0.00009 -0.00012 0.00005 0.00005 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00047 0.00053 0.00043 0.00049 -0.00026 -0.00030 -0.00022 -0.00021 -0.00026 -0.00018 0.00003 0.00007 -0.00001 0.00002 -0.00029 -0.00033 0.00017 0.00013 0.00007 0.00005 0.00001 -0.00001 -0.00008 -0.00008 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00003 -0.00011 -0.00003 -0.00003 -0.00013 -0.00005 -0.00006 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00006 -0.00001 0.00007 0.00000 -0.00007 0.00001 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">0.00001 0.00009 -0.00006 -0.00013 -0.00002 -0.00002 -0.00001 -0.00006 -0.00004 -0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00018 0.00003 0.00013 0.00010 0.00004 0.00010 0.00003 -0.00008 0.00005 -0.00001 0.00007 -0.00006 -0.00002 -0.00001 0.00004 -0.00003 0.00009 -0.00007 -0.00001 0.00014 0.00004 -0.00001 -0.00013 -0.00004 0.00004 -0.00005 0.00007 0.00003 0.00000 -0.00009 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00210 0.00207 0.00032 0.00028 -0.00095 -0.00098 -0.00088 0.00076 0.00073 0.00083 0.00077 0.00098 -0.00103 -0.00082 -0.00125 -0.00146 0.00053 0.00032 -0.00021 -0.00043 -0.00018 -0.00039 0.00014 0.00012 0.00010 0.00008 0.00013 0.00006 0.00035 0.00028 -0.00163 -0.00156 -0.00149 -0.00185 -0.00178 -0.00171 0.00002 0.00003 0.00004 0.00005 -0.00002 0.00002 0.00006 0.00009 -0.00006 -0.00010 -0.00007 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">2.40170 2.73160 2.78542 2.65818 2.63415 1.92368 1.92032 2.69875 2.67753 2.68060 2.86596 2.66829 2.07105 2.67108 2.07235 2.09083 2.08791 2.08468 2.09145 2.09043 2.08196 2.67180 2.06997 2.07055 2.06417 2.14628 2.07267 2.14310 2.03372 2.09660 2.09884 2.07966 2.10422 2.05849 2.11159 2.11310 2.10450 2.07184 2.10682 2.12094 2.07443 2.08776 1.94151 1.94395 1.93906 1.85588 1.88776 1.89258 1.93673 1.93908 1.87669 1.89366 1.90792 1.90953 2.08425 2.09743 2.10150 2.09388 2.09241 2.09688 2.14323 2.12582 2.01414 -1.75640 1.35253 1.37280 -1.80146 1.03662 -1.07176 3.12236 -2.09311 2.08170 -0.00737 -3.07822 0.06614 0.05092 -3.08791 -3.01587 0.12299 -0.02406 3.11480 3.12253 -0.02267 0.01406 -3.13113 -3.11582 0.03181 -0.00700 3.14063 -0.01151 3.14034 3.13368 0.00235 -1.20491 0.86222 2.97415 1.93297 -2.28309 -0.17116 -0.00308 -3.14031 3.13236 -0.00488 0.00175 -3.13514 3.13300 -0.00389 0.00571 -3.14060 -3.14025 -0.00338</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">0.000042 0.000009 0.005044 0.001141</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">-5.839846e-08</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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">12 4 9 12 12 23 24 5 6 7 8 10 13 11 14 15 16 17 18 19 20 11 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2709 1.4454 1.474 1.4067 1.3939 1.018 1.0162 1.4282 1.4169 1.4185 1.5166 1.412 1.096 1.4135 1.0966 1.1064 1.1049 1.1032 1.1067 1.1062 1.1017 1.4139 1.0954 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">4 4 9 12 12 23 2 2 5 4 4 7 4 4 10 5 5 11 5 5 5 15 15 16 2 2 2 18 18 19 6 6 11 7 7 10 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">9 12 12 23 24 24 5 6 6 7 8 8 10 13 13 11 14 14 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 10 22 22 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">118.278 122.9713 118.748 122.7853 116.5213 120.1206 120.2529 119.1606 120.5598 117.9434 120.9815 121.0748 120.5804 118.7087 120.7099 121.5225 118.851 119.6239 111.2411 111.3723 111.0979 106.3346 108.1677 108.4389 110.9638 111.1039 107.5224 108.4969 109.3156 109.4133 119.4198 120.1725 120.4072 119.9691 119.8886 120.1418 122.7977 121.8013 115.4008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">9 9 12 12 4 4 4 12 12 12 4 4 9 9 23 23 24 24 2 2 6 6 2 2 5 5 4 4 8 8 4 4 4 7 7 7 4 4 13 13 5 5 14 14 6 6 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">4 4 4 4 9 9 9 9 9 9 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">5 6 5 6 18 19 20 18 19 20 1 3 1 3 1 2 1 2 7 8 7 8 10 13 10 13 11 14 11 14 15 16 17 15 16 17 11 21 11 21 10 22 10 22 7 22 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-100.7547 77.3758 78.6372 -103.2323 59.4483 -61.3513 178.9482 -119.9697 119.2306 -0.4699 -176.4128 3.7334 2.9763 -176.8774 -172.7251 7.1303 -1.409 178.4463 178.9199 -1.2742 0.8158 -179.3782 -178.5315 1.8157 -0.4069 179.9403 -0.6674 179.9247 179.5268 0.119 -68.9428 49.4909 170.4911 110.857 -130.7093 -9.709 -0.1775 -179.9282 179.4684 -0.2824 0.1011 -179.6316 179.5044 -0.2283 0.3305 -179.9375 -179.9194</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.3340"
                                 y3="0.2028"
                                 z3="-0.2917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="1.1384" y3="0.0639" z3="0.5754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.6354"
                                 y3="0.5756"
                                 z3="-1.7288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2289"
                                 y3="0.1422"
                                 z3="0.2986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.9483"
                                 y3="-0.9912"
                                 z3="-0.0804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.8739"
                                 y3="1.3745"
                                 z3="0.4050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.3128"
                                 y3="-0.8922"
                                 z3="-0.3527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.2837"
                                 y3="-2.3240"
                                 z3="-0.2026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.6219"
                                 y3="-0.2234"
                                 z3="1.9592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.2385"
                                 y3="1.4732"
                                 z3="0.1328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.9578"
                                 y3="0.3400"
                                 z3="-0.2461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.1142"
                                 y3="0.2585"
                                 z3="-0.4686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.3245"
                                 y3="2.2652"
                                 z3="0.6993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.8889"
                                 y3="-1.7649"
                                 z3="-0.6489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.5294"
                                 y3="-2.2863"
                                 z3="-0.9347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.1132"
                                 y3="-2.6480"
                                 z3="0.7646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.9834"
                                 y3="-3.0965"
                                 z3="-0.5404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.9970"
                                 y3="-1.0003"
                                 z3="2.4079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.5441"
                                 y3="0.6995"
                                 z3="2.5406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.6629"
                                 y3="-0.5546"
                                 z3="1.9417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.7407"
                                 y3="2.4326"
                                 z3="0.2156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.0202"
                                 y3="0.4171"
                                 z3="-0.4580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.6488"
                                 y3="0.6411"
                                 z3="-1.9514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.2786"
                                 y3="0.7416"
                                 z3="-2.4960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,10,7,6,5,4,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s2;s6;s7s10;s1s2s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6084752 0.6744607 0.6316026</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.91831 -9.91823 -9.91009 -9.90873 -9.90836 -9.90728 -9.89053 -0.95745 -0.86298 -0.80997 -0.78573 -0.71395 -0.68610 -0.63782 -0.62424 -0.57093 -0.54777 -0.51875 -0.49721 -0.47036 -0.44247 -0.43633 -0.41094 -0.39585 -0.38660 -0.38280 -0.37298 -0.35527 -0.34922 -0.34817 -0.33514 -0.32722 -0.31451 -0.30856 -0.24157 -0.23041 -0.21407 -0.19973 -0.19180</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.04802 -0.03988 0.02621 0.06401 0.08398 0.08609 0.09802 0.10875 0.12355 0.12402 0.13141 0.13929 0.14247 0.14758 0.15984 0.17277 0.17909 0.18663 0.20028 0.20619 0.21647 0.23128 0.24368 0.25518 0.26398 0.26908 0.28071 0.28876 0.30291 0.31844 0.32516 0.34760 0.34977 0.36189 0.37231 0.37464 0.38935 0.39228 0.40268 0.40441 0.41430 0.42175 0.43876 0.45658 0.46030 0.46743 0.50645 0.52783 0.53273 0.54322 0.55864 0.56232 0.60241 0.61743 0.62679 0.65561 0.70206 0.71497 0.73356 0.74014 0.79945 0.81144 0.81690 0.83636 0.87264 0.90055 0.91887 0.92710 0.94968 0.96144 0.97702 1.01262 1.02491 1.06132 1.09071 1.10070 1.12574 1.13504 1.17953 1.19749 1.20014 1.22164 1.28435 1.30974 1.36169 1.47916 1.54971 1.68277 22.29280 22.41687 22.53303 22.58040 22.58180 22.64059 22.67821 22.69626 22.80696 31.46522 31.58361 41.57058</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="144">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-18.71209 -14.01574 -14.00329 -10.01343 -9.94004 -9.91831 -9.91823 -9.91009 -9.90873 -9.90836 -9.90728 -9.89053 -0.95745 -0.86298 -0.80997 -0.78573 -0.71395 -0.68610 -0.63782 -0.62424 -0.57093 -0.54777 -0.51875 -0.49721 -0.47036 -0.44247 -0.43633 -0.41094 -0.39585 -0.38660 -0.38280 -0.37298 -0.35527 -0.34922 -0.34817 -0.33514 -0.32722 -0.31451 -0.30856 -0.24157 -0.23041 -0.21407 -0.19973 -0.19180 -0.04802 -0.03988 0.02621 0.06401 0.08398 0.08609 0.09802 0.10875 0.12355 0.12402 0.13141 0.13929 0.14247 0.14758 0.15984 0.17277 0.17909 0.18663 0.20028 0.20619 0.21647 0.23128 0.24368 0.25518 0.26398 0.26908 0.28071 0.28876 0.30291 0.31844 0.32516 0.34760 0.34977 0.36189 0.37231 0.37464 0.38935 0.39228 0.40268 0.40441 0.41430 0.42175 0.43876 0.45658 0.46030 0.46743 0.50645 0.52783 0.53273 0.54322 0.55864 0.56232 0.60241 0.61743 0.62679 0.65561 0.70206 0.71497 0.73356 0.74014 0.79945 0.81144 0.81690 0.83636 0.87264 0.90055 0.91887 0.92710 0.94968 0.96144 0.97702 1.01262 1.02491 1.06132 1.09071 1.10070 1.12574 1.13504 1.17953 1.19749 1.20014 1.22164 1.28435 1.30974 1.36169 1.47916 1.54971 1.68277 22.29280 22.41687 22.53303 22.58040 22.58180 22.64059 22.67821 22.69626 22.80696 31.46522 31.58361 41.57058</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dictRef="g:totaloccup"
                             rows="144">1.13243 0.85930 0.96748 0.83215 1.04220 1.09173 1.28162 0.21413 0.40470 0.44994 1.15906 0.83116 0.79764 0.77959 0.93997 1.23435 0.93501 0.02563 0.44628 0.14084 1.15907 0.83137 0.82195 0.71321 0.99389 1.19824 0.96889 0.20271 0.54319 0.21209 1.17427 0.81390 0.75649 0.35425 0.83869 0.94525 0.83835 -0.11739 -0.02200 0.19122 1.17437 0.81382 0.76136 0.34727 0.92455 0.90998 0.77026 -0.12718 -0.12898 0.17139 1.17437 0.81396 0.75662 0.51243 0.92695 0.93412 0.76888 0.07023 0.15675 0.24015 1.17436 0.81400 0.75356 0.53541 0.92108 0.93257 0.78173 0.09564 0.17406 0.24626 1.17414 0.81427 0.72333 0.72414 0.93772 0.88506 0.93406 0.22959 0.16048 0.23221 1.17427 0.81433 0.73581 0.70404 0.96365 0.95002 0.77237 0.20996 0.20618 0.10146 1.17437 0.81413 0.75508 0.51430 0.91869 0.93537 0.77535 0.00760 0.11227 0.22497 1.17439 0.81411 0.75675 0.51944 0.94000 0.91713 0.76624 0.14998 -0.02161 0.22159 1.17449 0.81443 0.79024 0.14571 0.86787 0.78437 0.84272 0.07651 0.15756 0.12783 0.51729 0.21981 0.52052 0.23439 0.51098 0.23854 0.51258 0.25117 0.51516 0.25920 0.51709 0.26214 0.51729 0.24866 0.50838 0.21738 0.52005 0.24413 0.52037 0.24487 0.49402 0.17936 0.48961 0.17519</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0800 -0.1869 -0.6619</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1376</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.8189 -66.0963 -64.4447</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6461 1.4074 -0.9149</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.3656 5.3570 7.0086 -0.6461 1.4074 -0.9149</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-89.3337 9.0938 -14.7303 -9.1932 1.5487 -6.0920 22.4090 6.1171 1.3946 -6.5020</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1809.2679 -568.8151 -382.4579 -19.2817 17.3972 -1.2903 12.8137 -42.7581 -21.9154 -352.1929 -322.6615 -169.3975 -3.9289 -1.5007 14.0459</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.391871"
                                 y3="-0.033187"
                                 z3="-0.186833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.16919"
                                 y3="0.087988"
                                 z3="0.572068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.678261"
                                 y3="0.290194"
                                 z3="-1.730996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.246006"
                                 y3="0.170057"
                                 z3="0.289565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.957222"
                                 y3="-0.982391"
                                 z3="-0.16392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.923405"
                                 y3="1.395496"
                                 z3="0.506495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.349226"
                                 y3="-0.852583"
                                 z3="-0.404049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.244315"
                                 y3="-2.302498"
                                 z3="-0.385841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.594754"
                                 y3="-0.032642"
                                 z3="1.978145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.311461"
                                 y3="1.500669"
                                 z3="0.269929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.025017"
                                 y3="0.370448"
                                 z3="-0.190974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.152851"
                                 y3="0.105658"
                                 z3="-0.43339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.348014"
                                 y3="2.260468"
                                 z3="0.855611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.909754"
                                 y3="-1.727851"
                                 z3="-0.753826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.441614"
                                 y3="-2.246948"
                                 z3="-1.252185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.377354"
                                 y3="-2.575877"
                                 z3="0.48569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.96516"
                                 y3="-3.117112"
                                 z3="-0.569529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.168051"
                                 y3="-0.941143"
                                 z3="2.444449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.275766"
                                 y3="0.847329"
                                 z3="2.567731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.694327"
                                 y3="-0.100481"
                                 z3="1.987252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.828216"
                                 y3="2.451639"
                                 z3="0.438731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.102203"
                                 y3="0.439084"
                                 z3="-0.379371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.705686"
                                 y3="0.50991"
                                 z3="-1.936188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.376574"
                                 y3="0.330173"
                                 z3="-2.468163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,10,7,6,5,4,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s2;s6;s7s10;s1s2s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.351792 0.000000 2.329265 2.367307 0.000000 3.674563 1.445449 2.792831 0.000000 4.451531 2.491790 3.319785 1.428151 0.000000 4.598200 2.468366 3.605097 1.416908 2.470819 0.000000 5.803343 3.770508 4.391740 2.439350 1.418516 2.813524 0.000000 4.290830 2.937688 3.496827 2.563144 1.516630 3.864270 2.556019 0.000000 2.813674 1.474011 3.724100 2.506149 3.464542 3.247530 4.679971 3.758038 0.000000 5.923626 3.768539 4.624590 2.457035 2.861429 1.411994 2.448156 4.378037 4.530735 0.000000 6.429571 4.272398 4.949640 2.827362 2.471170 2.440073 1.413471 3.861983 5.119554 1.413857 0.000000 1.270921 1.406715 1.393940 2.506257 3.305907 3.465605 4.603019 3.398217 2.479133 4.729778 5.190298 0.000000 4.509356 2.664953 3.831228 2.168094 3.453508 1.095962 3.909307 4.729970 3.208236 2.185278 3.440037 3.543877 0.000000 6.550103 4.657580 5.106590 3.433115 2.171654 3.910152 1.096645 2.751399 5.534256 3.439385 2.175534 5.393923 5.005946 0.000000 3.839235 3.051096 2.862804 2.948174 2.177192 4.268914 3.233013 1.106407 4.082636 4.892942 4.471516 3.022170 5.038166 3.427753 0.000000 4.000609 2.780403 3.849730 2.822623 2.177679 4.179020 3.345985 1.104887 3.190224 4.888201 4.551355 3.344806 4.904410 3.613949 1.769896 0.000000 5.351706 4.016385 4.466141 3.472852 2.172927 4.639310 2.659157 1.103156 4.749500 4.882736 4.068094 4.486286 5.597344 2.396969 1.789474 1.791302 0.000000 3.562780 2.136568 4.383018 2.806750 3.364830 3.686425 4.526923 3.443633 1.106747 4.774724 5.123236 3.216766 3.882418 5.241791 3.987223 2.671011 4.285965 0.000000 3.583411 2.137903 4.353327 2.822149 3.974422 3.063581 4.986156 4.577734 1.106216 4.309866 5.131725 3.213423 2.750451 5.931515 4.986193 4.106139 5.530003 1.795948 0.000000 2.284238 2.089093 3.874324 3.406008 4.328871 4.185519 5.632176 4.372193 1.101702 5.529086 6.138187 2.489016 4.013793 6.447292 4.491769 3.708185 5.387859 1.801460 1.802114 0.000000 6.727196 4.645845 5.448660 3.449010 3.956813 2.179068 3.443485 5.473416 5.301330 1.095387 2.183257 5.574518 2.522248 4.347065 5.968894 5.962701 5.958066 5.612844 4.893783 6.277715 0.000000 7.511408 5.368061 5.938251 3.923023 3.458021 3.435730 2.177599 4.732822 6.183504 2.180667 1.095689 6.264167 4.351615 2.501550 5.350031 5.468523 4.745916 6.136331 6.146106 7.216984 2.518474 0.000000 3.251275 2.585383 1.017979 2.444421 2.851869 3.066741 3.679174 3.348987 4.050532 3.866747 4.121088 2.125114 3.459607 4.413271 2.852693 3.936416 4.220754 4.637814 4.552377 4.440794 4.679638 5.054155 0.000000 2.523355 3.280157 1.016196 3.809019 4.259878 4.568738 5.290810 4.258648 4.529076 5.553817 5.862115 2.059310 4.711358 5.926186 3.444448 4.600788 5.162922 5.216371 5.180681 4.487444 6.327755 6.808044 1.762717 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6275192 0.6613276 0.6079165</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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4470 LenP2D= 15794.</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= 144 RedAO= T EigKep= 7.13D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24.</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">-533.919345900726</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.866933053103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052412847623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.097300002484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230366949381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.098814684445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001514681961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.158890571163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060075886718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.199468269617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040577698454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.199939352056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000471082439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.200267506851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000328154795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.200289276137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021769286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.200291326604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002050467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.200430747375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139420771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.200430838403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.200430902850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.200430998304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.200431003938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.200431004050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.200431004072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.200431004077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-534.200431004</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">5.321472387624e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.644817035902e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.785179738179e+02</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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 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">-1.60521374e+00 -7.35473323e-02 -2.60401606e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047158519 -0.006952863 0.018471750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051532357 -0.006705746 -0.011173804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021202163 0.000034440 -0.009844694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007992438 0.009865173 0.003345685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004176409 -0.022951392 -0.004547056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003584389 0.013018177 0.002363260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010153895 0.000992102 -0.002129498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002000080 -0.006446679 -0.002059701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007874496 0.006728611 -0.016312021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005797810 0.012030814 0.001034008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012677462 0.000976999 -0.002495356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036192827 0.005205094 0.005829552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005759238 0.002748660 0.001668416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000895924 -0.006255858 -0.001468769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008205448 -0.001345711 -0.001036261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006884091 -0.003120076 0.004078036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004493924 -0.002751415 -0.001167117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004043413 -0.004651460 0.003731287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000773687 0.004372159 0.009369696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005261131 -0.000322333 -0.004058527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003069245 0.005927285 0.000529754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006685511 0.000655606 -0.001262556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005797562 0.000374923 0.002147215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007062917 -0.001426511 0.004986699</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051532357</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011684329</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212396186911</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212406643174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010456263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212406611527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212406660777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212406663477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212406664908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212406664916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212406664927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-534.212406665</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.315284112153e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.631343873186e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.721189178396e+02</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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-18.713384 -14.023049 -14.007166 -10.015110 -9.950680 -9.928795 -9.917742 -9.917529 -9.917493 -9.916886 -9.915165 -9.896088 -0.943752 -0.857039 -0.810583 -0.780732 -0.709237 -0.683818 -0.635656 -0.626356 -0.569398 -0.545909 -0.514950 -0.497244 -0.474757 -0.441683 -0.434117 -0.408454 -0.394836 -0.384630 -0.377139 -0.374415 -0.353411 -0.351220 -0.343616 -0.334093 -0.323666 -0.313560 -0.311799 -0.241645 -0.230330 -0.215545 -0.198434 -0.194990 -0.053448 -0.046885 0.020438 0.063042 0.077558 0.083789 0.094122 0.105150 0.118529 0.123150 0.128998 0.134413 0.138114 0.150600 0.157893 0.164443 0.176126 0.179630 0.181998 0.198626 0.216463 0.225078 0.242685 0.252317 0.261284 0.263415 0.274425 0.280622 0.298304 0.307638 0.323302 0.338550 0.341705 0.355775 0.366049 0.372756 0.377898 0.390730 0.399869 0.404565 0.409613 0.414286 0.428366 0.454464 0.457163 0.461337 0.488872 0.502377 0.512337 0.530281 0.543408 0.563839 0.598264 0.607700 0.615713 0.631470 0.683560 0.693226 0.716389 0.735615 0.792101 0.813112 0.830376 0.843352 0.875976 0.901629 0.912297 0.923137 0.935823 0.949136 0.974465 1.006831 1.028631 1.060248 1.086263 1.102100 1.125043 1.137732 1.160378 1.181652 1.190436 1.206626 1.284664 1.298196 1.362878 1.452696 1.521374 1.681165 22.289035 22.409997 22.529718 22.569249 22.579252 22.630914 22.655893 22.674533 22.773729 31.461298 31.557764 41.568640</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">29.118189 22.046080 22.046318 15.960577 15.955724 15.955395 15.956018 15.954376 15.957563 15.956065 15.955010 15.955715 2.308248 2.092071 2.039863 1.568257 1.531746 1.669082 1.532531 1.534011 1.624650 1.427377 1.641565 1.380753 1.333479 1.278005 1.249094 1.475171 1.308021 1.215343 0.993857 1.262046 1.516757 1.176373 1.349463 1.791855 1.046405 1.430856 1.551328 1.259717 1.193773 1.904940 2.315549 1.944988 1.461612 1.411942 2.308074 1.431214 1.626643 1.275020 1.250043 1.322850 1.237372 1.143358 1.235359 1.164813 1.180314 1.207587 0.965787 1.201519 1.686134 1.208324 1.345521 1.464727 1.168142 1.077101 1.456232 1.378158 1.548585 1.599350 1.506917 1.292266 1.509442 1.377215 1.539121 1.800010 2.178106 1.471766 2.104909 2.385632 2.014261 1.998092 1.645134 1.782363 1.818325 1.740722 1.627148 2.306824 1.831464 2.449587 2.258723 3.134171 2.262156 2.116753 2.216416 1.932489 2.110500 2.610388 2.456672 2.088711 2.740022 2.423713 2.320376 2.261467 2.743295 2.688896 2.542298 2.817488 2.771603 2.915757 2.911602 2.876784 3.011408 3.087816 2.910981 2.913252 3.071338 2.871542 2.574507 2.607715 2.621879 2.665949 2.604861 2.808705 2.700794 2.663831 2.733595 2.684250 3.355039 3.046086 4.151494 5.137197 57.408346 57.396309 57.406392 57.405545 57.396796 57.398810 57.396588 57.391285 57.382948 80.074607 80.072328 105.845983</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.315284112153D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1806.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T01:42:42.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.275673 -0.289547 -0.644605 0.226975 0.383152 -0.354471 -0.428666 -0.815003 -0.632090 -0.232133 -0.238021 0.218263 0.262897 0.245093 0.250478 0.236255 0.225637 0.220762 0.234049 0.274243 0.235823 0.234757 0.326619 0.335203</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="39">-9.92879 -9.91774 -9.91753 -9.91749 -9.91689 -9.91517 -9.89609 -0.94375 -0.85704 -0.81058 -0.78073 -0.70924 -0.68382 -0.63566 -0.62636 -0.56940 -0.54591 -0.51495 -0.49724 -0.47476 -0.44168 -0.43412 -0.40845 -0.39484 -0.38463 -0.37714 -0.37442 -0.35341 -0.35122 -0.34362 -0.33409 -0.32367 -0.31356 -0.31180 -0.24164 -0.23033 -0.21554 -0.19843 -0.19499</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.05345 -0.04688 0.02044 0.06304 0.07756 0.08379 0.09412 0.10515 0.11853 0.12315 0.12900 0.13441 0.13811 0.15060 0.15789 0.16444 0.17613 0.17963 0.18200 0.19863 0.21646 0.22508 0.24268 0.25232 0.26128 0.26341 0.27443 0.28062 0.29830 0.30764 0.32330 0.33855 0.34171 0.35578 0.36605 0.37276 0.37790 0.39073 0.39987 0.40456 0.40961 0.41429 0.42837 0.45446 0.45716 0.46134 0.48887 0.50238 0.51234 0.53028 0.54341 0.56384 0.59826 0.60770 0.61571 0.63147 0.68356 0.69323 0.71639 0.73562 0.79210 0.81311 0.83038 0.84335 0.87598 0.90163 0.91230 0.92314 0.93582 0.94914 0.97446 1.00683 1.02863 1.06025 1.08626 1.10210 1.12504 1.13773 1.16038 1.18165 1.19044 1.20663 1.28466 1.29820 1.36288 1.45270 1.52137 1.68117 22.28903 22.41000 22.52972 22.56925 22.57925 22.63091 22.65589 22.67453 22.77373 31.46130 31.55776 41.56864</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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">11  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">1.13250 0.85924 0.96971 0.85074 1.01995 1.09011 1.27678 0.23627 0.41499 0.45956 1.15908 0.83117 0.80223 0.76100 0.93466 1.22990 0.94150 0.05589 0.44975 0.10801 1.15908 0.83137 0.82135 0.72099 0.99564 1.20122 0.95658 0.21003 0.54799 0.20259 1.17437 0.81395 0.75323 0.41169 0.81222 0.92685 0.83317 -0.10378 -0.03813 0.19323 1.17444 0.81390 0.75884 0.39499 0.90999 0.88873 0.76841 -0.12389 -0.12237 0.17734 1.17441 0.81402 0.75504 0.53171 0.92045 0.91450 0.77399 0.06197 0.15000 0.24540 1.17440 0.81405 0.75311 0.54944 0.90994 0.91982 0.77999 0.08282 0.16498 0.24788 1.17418 0.81430 0.72157 0.73672 0.92905 0.87527 0.93178 0.22690 0.16342 0.23564 1.17425 0.81435 0.73197 0.71218 0.97039 0.94388 0.77103 0.21564 0.21168 0.09028 1.17441 0.81417 0.75461 0.53214 0.90963 0.92236 0.77499 0.01517 0.11092 0.22304 1.17442 0.81415 0.75609 0.53253 0.93442 0.89987 0.76726 0.14402 -0.00757 0.21821 1.17451 0.81444 0.79094 0.14418 0.86262 0.77787 0.84446 0.06903 0.16070 0.13029 0.51329 0.23348 0.51592 0.24823 0.50575 0.23936 0.50704 0.25335 0.51135 0.26664 0.51248 0.26601 0.51271 0.26193 0.50262 0.21831 0.51527 0.25270 0.51550 0.25464 0.48945 0.17708 0.48912 0.17445</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.309854 -0.273192 -0.646838 0.223204 0.359623 -0.341490 -0.396427 -0.808829 -0.635653 -0.231429 -0.233406 0.230965 0.253231 0.235855 0.254888 0.239608 0.222008 0.221506 0.225365 0.279076 0.232029 0.229857 0.333464 0.336438</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">-1.67933432e+00 9.98970320e-02 -3.17699536e-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">-4.2684 0.2539 -0.8075</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3516</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.3459 -66.5075 -64.9891</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3605 0.5470 0.7706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.3984 5.4400 6.9584 0.3605 0.5470 0.7706</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-95.1170 13.0916 -16.2749 -9.9840 8.9686 -8.9699 23.3978 6.5805 2.0483 -5.7963</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1878.7937 -549.6818 -401.1441 27.1009 7.0667 27.2224 -25.2013 -40.6884 -53.0187 -361.9865 -334.2927 -172.5216 -8.6319 -0.8451 18.8976</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">-534.2124067</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.334E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.021E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.2179277,4.0445242,5.1734035,0.2680575,0.4066775,0.5729181</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6793343 0.099897 -0.3176995</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.39187095"
                        y3="-0.03318749"
                        z3="-0.18683311">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006781 -0.000004632 -0.000000956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000084271 0.000041548 -0.000014586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002312 0.000025931 0.000003807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000076682 -0.000033550 -0.000014087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000038738 0.000020393 0.000015718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000032259 -0.000004841 -0.000000969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008918 -0.000025622 -0.000003864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012702 0.000039555 0.000011015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000042741 -0.000016538 -0.000001117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007288 0.000001420 -0.000000314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004195 0.000012676 -0.000006111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000027030 -0.000023943 0.000032138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005835 0.000001575 -0.000009246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008224 0.000010820 0.000001947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006516 -0.000011085 -0.000000268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006917 -0.000007188 0.000002661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000743 -0.000009726 0.000003504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000618 0.000007911 -0.000005119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007837 0.000004542 -0.000004186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011157 0.000003841 0.000008277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002748 0.000000363 -0.000010503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001725 -0.000001048 -0.000002961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007736 -0.000019132 -0.000006451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002085 -0.000013268 0.000001672</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.16918983"
                        y3="0.08798771"
                        z3="0.5720678"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.67826125"
                        y3="0.29019443"
                        z3="-1.73099603"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.24600578"
                        y3="0.17005732"
                        z3="0.28956524"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.95722222"
                        y3="-0.98239139"
                        z3="-0.16392037"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.92340457"
                        y3="1.39549577"
                        z3="0.5064954"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3492262"
                        y3="-0.852583"
                        z3="-0.40404943"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.24431523"
                        y3="-2.30249797"
                        z3="-0.38584119"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.59475362"
                        y3="-0.03264159"
                        z3="1.97814465"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31146099"
                        y3="1.50066913"
                        z3="0.26992896"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0250167"
                        y3="0.37044843"
                        z3="-0.19097363"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.15285093"
                        y3="0.10565773"
                        z3="-0.43339044"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.34801431"
                        y3="2.26046823"
                        z3="0.85561128"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.90975442"
                        y3="-1.72785111"
                        z3="-0.75382557"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.44161372"
                        y3="-2.24694758"
                        z3="-1.25218528"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.37735398"
                        y3="-2.5758772"
                        z3="0.48568959"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.96515953"
                        y3="-3.11711157"
                        z3="-0.56952874"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.1680514"
                        y3="-0.94114254"
                        z3="2.44444906"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.27576563"
                        y3="0.84732882"
                        z3="2.56773132"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.69432695"
                        y3="-0.10048114"
                        z3="1.98725211"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.82821561"
                        y3="2.45163901"
                        z3="0.43873079"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.10220265"
                        y3="0.43908358"
                        z3="-0.37937143"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.70568562"
                        y3="0.50990961"
                        z3="-1.93618826"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.37657431"
                        y3="0.3301728"
                        z3="-2.46816269"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N2O/c1-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,10,7,6,5,4,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s2;s6;s7s10;s1s2s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s3;s3;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088626</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.39187"
                        y3="-0.03319"
                        z3="-0.18683"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.16919"
                        y3="0.08799"
                        z3="0.57207"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.67826"
                        y3="0.29019"
                        z3="-1.7310"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.24601"
                        y3="0.17006"
                        z3="0.28957"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.95722"
                        y3="-0.98239"
                        z3="-0.16392"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.92341"
                        y3="1.3955"
                        z3="0.5065"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.34923"
                        y3="-0.85258"
                        z3="-0.40405"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.24432"
                        y3="-2.3025"
                        z3="-0.38584"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.59475"
                        y3="-0.03264"
                        z3="1.97815"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.31146"
                        y3="1.50067"
                        z3="0.26993"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.02502"
                        y3="0.37045"
                        z3="-0.19097"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.15285"
                        y3="0.10566"
                        z3="-0.43339"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.34801"
                        y3="2.26047"
                        z3="0.85561"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.90975"
                        y3="-1.72785"
                        z3="-0.75383"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.44161"
                        y3="-2.24695"
                        z3="-1.25219"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.37735"
                        y3="-2.57588"
                        z3="0.48569"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.96516"
                        y3="-3.11711"
                        z3="-0.56953"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.16805"
                        y3="-0.94114"
                        z3="2.44445"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.27577"
                        y3="0.84733"
                        z3="2.56773"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.69433"
                        y3="-0.10048"
                        z3="1.98725"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.82822"
                        y3="2.45164"
                        z3="0.43873"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.1022"
                        y3="0.43908"
                        z3="-0.37937"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.70569"
                        y3="0.50991"
                        z3="-1.93619"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.37657"
                        y3="0.33017"
                        z3="-2.46816"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</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/C9H12N2O/c1-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,10,7,6,5,4,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s2;s6;s7s10;s1s2s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s3;s3;/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-18255.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=000088626-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=3GB</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">000088626</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000138 0.000039 0.048058 0.012679</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">-2.412443e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">693.4841287339</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.391871"
                                 y3="-0.033187"
                                 z3="-0.186833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.16919"
                                 y3="0.087988"
                                 z3="0.572068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.678261"
                                 y3="0.290194"
                                 z3="-1.730996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.246006"
                                 y3="0.170057"
                                 z3="0.289565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.957222"
                                 y3="-0.982391"
                                 z3="-0.16392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.923405"
                                 y3="1.395496"
                                 z3="0.506495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.349226"
                                 y3="-0.852583"
                                 z3="-0.404049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.244315"
                                 y3="-2.302498"
                                 z3="-0.385841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.594754"
                                 y3="-0.032642"
                                 z3="1.978145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.311461"
                                 y3="1.500669"
                                 z3="0.269929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.025017"
                                 y3="0.370448"
                                 z3="-0.190974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.152851"
                                 y3="0.105658"
                                 z3="-0.43339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.348014"
                                 y3="2.260468"
                                 z3="0.855611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.909754"
                                 y3="-1.727851"
                                 z3="-0.753826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.441614"
                                 y3="-2.246948"
                                 z3="-1.252185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.377354"
                                 y3="-2.575877"
                                 z3="0.48569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.96516"
                                 y3="-3.117112"
                                 z3="-0.569529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.168051"
                                 y3="-0.941143"
                                 z3="2.444449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.275766"
                                 y3="0.847329"
                                 z3="2.567731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.694327"
                                 y3="-0.100481"
                                 z3="1.987252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.828216"
                                 y3="2.451639"
                                 z3="0.438731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.102203"
                                 y3="0.439084"
                                 z3="-0.379371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.705686"
                                 y3="0.50991"
                                 z3="-1.936188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.376574"
                                 y3="0.330173"
                                 z3="-2.468163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,10,7,6,5,4,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s2;s6;s7s10;s1s2s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.351792 0.000000 2.329265 2.367307 0.000000 3.674563 1.445449 2.792831 0.000000 4.451530 2.491790 3.319785 1.428150 0.000000 4.598200 2.468366 3.605097 1.416908 2.470819 0.000000 5.803343 3.770508 4.391740 2.439350 1.418516 2.813524 0.000000 4.290830 2.937688 3.496826 2.563143 1.516630 3.864270 2.556019 0.000000 2.813674 1.474011 3.724100 2.506150 3.464541 3.247531 4.679971 3.758038 0.000000 5.923626 3.768539 4.624590 2.457034 2.861429 1.411993 2.448156 4.378037 4.530735 0.000000 6.429572 4.272399 4.949640 2.827362 2.471170 2.440074 1.413471 3.861984 5.119555 1.413858 0.000000 1.270920 1.406715 1.393941 2.506257 3.305907 3.465605 4.603019 3.398217 2.479133 4.729777 5.190298 0.000000 4.509355 2.664953 3.831228 2.168094 3.453507 1.095962 3.909307 4.729970 3.208237 2.185278 3.440038 3.543876 0.000000 6.550103 4.657580 5.106589 3.433114 2.171654 3.910152 1.096645 2.751399 5.534256 3.439385 2.175534 5.393923 5.005945 0.000000 3.839235 3.051097 2.862804 2.948174 2.177193 4.268914 3.233014 1.106407 4.082636 4.892942 4.471517 3.022170 5.038166 3.427753 0.000000 4.000609 2.780403 3.849730 2.822622 2.177679 4.179020 3.345985 1.104887 3.190224 4.888201 4.551355 3.344806 4.904410 3.613949 1.769896 0.000000 5.351707 4.016386 4.466141 3.472853 2.172928 4.639311 2.659157 1.103157 4.749501 4.882737 4.068094 4.486287 5.597344 2.396968 1.789474 1.791303 0.000000 3.562780 2.136568 4.383018 2.806750 3.364829 3.686426 4.526922 3.443633 1.106747 4.774724 5.123236 3.216766 3.882418 5.241790 3.987222 2.671010 4.285965 0.000000 3.583411 2.137903 4.353327 2.822149 3.974422 3.063582 4.986155 4.577733 1.106216 4.309866 5.131725 3.213422 2.750451 5.931515 4.986193 4.106139 5.530004 1.795949 0.000000 2.284238 2.089093 3.874324 3.406008 4.328870 4.185519 5.632176 4.372192 1.101701 5.529086 6.138187 2.489015 4.013793 6.447291 4.491769 3.708185 5.387860 1.801461 1.802114 0.000000 6.727197 4.645845 5.448660 3.449011 3.956813 2.179067 3.443486 5.473416 5.301331 1.095388 2.183258 5.574518 2.522248 4.347065 5.968895 5.962701 5.958066 5.612845 4.893784 6.277716 0.000000 7.511408 5.368062 5.938251 3.923023 3.458022 3.435730 2.177600 4.732823 6.183504 2.180667 1.095689 6.264167 4.351615 2.501551 5.350032 5.468524 4.745917 6.136331 6.146106 7.216984 2.518474 0.000000 3.251275 2.585382 1.017979 2.444421 2.851869 3.066741 3.679174 3.348987 4.050532 3.866747 4.121088 2.125114 3.459607 4.413271 2.852693 3.936417 4.220755 4.637814 4.552376 4.440794 4.679638 5.054156 0.000000 2.523356 3.280158 1.016196 3.809019 4.259877 4.568738 5.290809 4.258648 4.529076 5.553817 5.862115 2.059311 4.711358 5.926186 3.444448 4.600788 5.162923 5.216371 5.180681 4.487444 6.327755 6.808044 1.762717 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.303974"
                                 y3="-0.069409"
                                 z3="-0.28503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.083968"
                                 y3="-0.439773"
                                 z3="0.39712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.564208"
                                 y3="0.438392"
                                 z3="-1.748186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.335721"
                                 y3="-0.32163"
                                 z3="0.152482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.990974"
                                 y3="0.937302"
                                 z3="0.311693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.072793"
                                 y3="-1.477001"
                                 z3="-0.207337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.389598"
                                 y3="0.992516"
                                 z3="0.081498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.21367"
                                 y3="2.177116"
                                 z3="0.710224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.526018"
                                 y3="-1.008793"
                                 z3="1.683012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.466195"
                                 y3="-1.40187"
                                 z3="-0.4230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.124972"
                                 y3="-0.158993"
                                 z3="-0.280653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.057623"
                                 y3="-0.025478"
                                 z3="-0.529811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.539393"
                                 y3="-2.427706"
                                 z3="-0.320373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.907638"
                                 y3="1.952006"
                                 z3="0.198303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.461802"
                                 y3="2.505162"
                                 z3="-0.10234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.427833"
                                 y3="1.984982"
                                 z3="1.589048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.893607"
                                 y3="3.011958"
                                 z3="0.950391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.149652"
                                 y3="-0.407359"
                                 z3="2.532432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.167327"
                                 y3="-2.048355"
                                 z3="1.802875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.627655"
                                 y3="-0.998543"
                                 z3="1.689063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.029266"
                                 y3="-2.299049"
                                 z3="-0.702096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.205685"
                                 y3="-0.086975"
                                 z3="-0.446206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.580163"
                                 y3="0.380578"
                                 z3="-2.002339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.253842"
                                 y3="0.719226"
                                 z3="-2.4397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,10,7,6,5,4,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s2;s6;s7s10;s1s2s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6275193 0.6613276 0.6079164</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= 4656 NPrTT= 23724 LenC2= 4470 LenP2D= 15794.</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= 144 RedAO= T EigKep= 7.13D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 143 143 143 143 MxSgAt= 24 MxSgA2= 24.</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">-533.942659168121</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.844244840740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.098414327380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.106064631489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261819790749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.127440696387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021376064898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.193046561102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065605864715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.211345382765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018298821663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212138858865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000793476100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212296591944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157733080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212309253529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012661584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212311289688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002036159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212392143521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080853833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212392362652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212392311269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000051383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212392425757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212392436029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212392436202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212392436273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.212392436271</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">-534.212392436</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">5.315284680417e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.631344072988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.721190837760e+02</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=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   402653184 MDV=   348068391</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068391 LenY=   348047214</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=  10440 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652796 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=56033387.</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= 10440 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.63D+02 7.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 6.66D+01 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.54D-01 6.34D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 1.44D-04 1.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.76D-08 2.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.46D-12 1.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 4.97D-16 2.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 339 with 75 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 110.40 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">144.237 -2.716 107.114 -6.157 2.545 79.842</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">270.756 -2.688 202.453 -18.392 9.156 128.027</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">PT873S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T01:46:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.71338 -14.02304 -14.00717 -10.01510 -9.95067 -9.92879 -9.91774 -9.91752 -9.91749 -9.91688 -9.91517 -9.89608 -0.94375 -0.85704 -0.81058 -0.78073 -0.70923 -0.68381 -0.63566 -0.62635 -0.56940 -0.54591 -0.51495 -0.49724 -0.47476 -0.44168 -0.43411 -0.40845 -0.39483 -0.38463 -0.37713 -0.37441 -0.35341 -0.35122 -0.34362 -0.33409 -0.32366 -0.31356 -0.31180 -0.24164 -0.23033 -0.21555 -0.19843 -0.19499</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.05345 -0.04688 0.02044 0.06304 0.07756 0.08380 0.09413 0.10516 0.11855 0.12315 0.12900 0.13441 0.13812 0.15061 0.15793 0.16447 0.17616 0.17970 0.18206 0.19862 0.21651 0.22508 0.24269 0.25232 0.26129 0.26343 0.27444 0.28065 0.29830 0.30764 0.32336 0.33856 0.34169 0.35576 0.36607 0.37276 0.37790 0.39073 0.39987 0.40455 0.40967 0.41429 0.42835 0.45446 0.45717 0.46132 0.48887 0.50238 0.51235 0.53027 0.54339 0.56383 0.59827 0.60771 0.61574 0.63145 0.68355 0.69323 0.71641 0.73565 0.79211 0.81311 0.83038 0.84337 0.87601 0.90164 0.91231 0.92313 0.93583 0.94914 0.97447 1.00685 1.02864 1.06025 1.08628 1.10211 1.12504 1.13773 1.16039 1.18165 1.19043 1.20663 1.28467 1.29820 1.36293 1.45271 1.52141 1.68119 22.28904 22.41001 22.52972 22.56925 22.57925 22.63093 22.65590 22.67454 22.77373 31.46130 31.55777 41.56864</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.309951 -0.273441 -0.646866 0.223180 0.359712 -0.341473 -0.396461 -0.808845 -0.635476 -0.231466 -0.233352 0.231195 0.253244 0.235861 0.254883 0.239600 0.222001 0.221480 0.225344 0.279033 0.232051 0.229833 0.333471 0.336443</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.309951 -0.273441 0.023048 0.223180 0.359712 -0.088229 -0.160599 -0.092361 0.090381 0.000585 -0.003519 0.231195</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">1.68443697e+00 1.29627617e-01 -2.75844157e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.44236746e+02 -2.71611934e+00 1.07113969e+02 -6.15716202e+00 2.54468562e+00 7.98415786e+01</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">-13.3905 -3.5683 -0.0006 0.0002 0.0006 14.3035 32.3622 77.3651 90.7959</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">31.3410 77.3468 90.7605 95.1383 124.8481 149.3087 185.5301 260.9646 304.7063 325.6993 379.0270 442.9854 453.7803 460.3022 481.0421 513.9678 550.9951 567.7649 625.6062 697.7927 710.1582 734.2510 774.6747 790.4701 874.2327 919.9856 951.2101 984.1264 990.1146 1038.2122 1040.7283 1047.5801 1078.8956 1123.5465 1131.2004 1171.9544 1195.9281 1207.3252 1277.0283 1291.9375 1364.4039 1389.4578 1401.1178 1419.6066 1434.4590 1460.9922 1475.3111 1480.8781 1485.5227 1489.8075 1576.7556 1582.6526 1607.9232 1635.2970 2966.9504 2981.0712 3043.3712 3059.9896 3091.0814 3106.1040 3122.3695 3132.6585 3145.7288 3164.5862 3540.0744 3699.7668</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">3.3648 5.5924 1.1232 3.4435 1.4331 1.7892 3.1436 3.3193 3.3280 3.2515 6.1258 1.6052 2.8747 1.8611 2.9638 1.2165 4.4801 3.2916 5.7252 4.5680 9.0076 2.2683 1.6205 4.2356 1.3132 2.7304 1.3844 1.6106 1.3270 2.0290 2.0351 1.5640 2.4268 1.3813 1.4527 1.0619 3.1080 2.3912 1.5440 3.3597 8.5067 2.6711 1.2331 1.4206 1.9449 1.0641 1.3102 1.0886 1.7424 1.2265 1.4709 6.4545 5.8013 3.4850 1.0347 1.0379 1.1021 1.0956 1.0999 1.0980 1.0864 1.0886 1.0944 1.1009 1.0454 1.1037</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0019 0.0197 0.0055 0.0184 0.0132 0.0235 0.0638 0.1332 0.1821 0.2032 0.5185 0.1856 0.3488 0.2323 0.4041 0.1893 0.8014 0.6252 1.3202 1.3105 2.6765 0.7205 0.5730 1.5593 0.5913 1.3615 0.7380 0.9191 0.7665 1.2885 1.2987 1.0113 1.6643 1.0273 1.0953 0.8594 2.6190 2.0536 1.4836 3.3039 9.3304 3.0383 1.4262 1.6868 2.3578 1.3383 1.6802 1.4066 2.2654 1.6039 2.1546 9.5254 8.8370 5.4909 5.3666 5.4343 6.0142 6.0442 6.1921 6.2414 6.2405 6.2943 6.3808 6.4957 7.7188 8.9011</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.0532 3.4334 0.7469 0.6750 1.3488 4.3905 0.3719 7.6003 10.2954 0.5501 10.2640 79.5664 3.2708 129.3084 14.9733 40.3891 3.7465 13.1170 5.7647 0.7340 21.6465 34.5833 37.4488 3.9361 0.1390 12.5682 0.2581 1.6408 0.0203 0.6975 13.4576 9.9978 57.3414 5.5265 8.6020 0.4406 21.6312 0.7308 2.5987 21.2370 3.2827 230.3158 13.1582 93.3007 12.4970 2.6670 16.1689 17.1274 40.4704 43.0956 252.9048 4.9515 18.8791 315.9855 65.4682 20.5444 35.3995 12.4239 19.1956 0.5589 6.2942 4.8193 26.7344 23.0886 26.0190 49.4982</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="1.16919"
                        y3="0.087988"
                        z3="0.572068"/>
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                        id="a3"
                        x3="1.678261"
                        y3="0.290194"
                        z3="-1.730996"/>
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                        id="a4"
                        x3="-0.246006"
                        y3="0.170057"
                        z3="0.289565"/>
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                        id="a5"
                        x3="-0.957222"
                        y3="-0.982391"
                        z3="-0.16392"/>
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                        id="a6"
                        x3="-0.923405"
                        y3="1.395496"
                        z3="0.506495"/>
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                        id="a7"
                        x3="-2.349226"
                        y3="-0.852583"
                        z3="-0.404049"/>
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                        id="a8"
                        x3="-0.244315"
                        y3="-2.302498"
                        z3="-0.385841"/>
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                        id="a9"
                        x3="1.594754"
                        y3="-0.032642"
                        z3="1.978145"/>
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                        id="a10"
                        x3="-2.311461"
                        y3="1.500669"
                        z3="0.269929"/>
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                        id="a11"
                        x3="-3.025017"
                        y3="0.370448"
                        z3="-0.190974"/>
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                        id="a12"
                        x3="2.152851"
                        y3="0.105658"
                        z3="-0.43339"/>
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                        id="a13"
                        x3="-0.348014"
                        y3="2.260468"
                        z3="0.855611"/>
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                        id="a14"
                        x3="-2.909754"
                        y3="-1.727851"
                        z3="-0.753826"/>
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                        id="a15"
                        x3="0.441614"
                        y3="-2.246948"
                        z3="-1.252185"/>
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                        id="a16"
                        x3="0.377354"
                        y3="-2.575877"
                        z3="0.48569"/>
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                        id="a17"
                        x3="-0.96516"
                        y3="-3.117112"
                        z3="-0.569529"/>
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                        id="a18"
                        x3="1.168051"
                        y3="-0.941143"
                        z3="2.444449"/>
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                        id="a19"
                        x3="1.275766"
                        y3="0.847329"
                        z3="2.567731"/>
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                        id="a20"
                        x3="2.694327"
                        y3="-0.100481"
                        z3="1.987252"/>
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                        id="a21"
                        x3="-2.828216"
                        y3="2.451639"
                        z3="0.438731"/>
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                        id="a22"
                        x3="-4.102203"
                        y3="0.439084"
                        z3="-0.379371"/>
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                        id="a23"
                        x3="0.705686"
                        y3="0.50991"
                        z3="-1.936188"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.376574"
                        y3="0.330173"
                        z3="-2.468163"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N2O/c1-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,10,7,6,5,4,12,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24O1NNC3C3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s5;s2;s6;s7s10;s1s2s3;s6;s7;s8;s8;s8;s9;s9;s9;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
