<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036849</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-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="0.8562"
                        y3="1.1732"
                        z3="-0.0044"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.6742"
                        y3="-1.1247"
                        z3="-0.0084"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.8375"
                        y3="-0.0230"
                        z3="0.0025"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5981"
                        y3="-0.6102"
                        z3="-0.0039"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4778"
                        y3="0.7740"
                        z3="-0.0030"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5478"
                        y3="-0.0524"
                        z3="-0.0036"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8436"
                        y3="-1.2016"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9580"
                        y3="-2.5367"
                        z3="0.0066"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5660"
                        y3="1.6217"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.9681"
                        y3="-0.3682"
                        z3="0.0036"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8302"
                        y3="1.0321"
                        z3="0.0039"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4100"
                        y3="1.3159"
                        z3="0.0060"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.9632"
                        y3="-2.2795"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.5602"
                        y3="-3.0040"
                        z3="0.9136"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.0372"
                        y3="-2.7207"
                        z3="-0.0163"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5191"
                        y3="-3.0322"
                        z3="-0.8659"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.4498"
                        y3="2.6989"
                        z3="0.0017"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.9624"
                        y3="-0.8073"
                        z3="0.0064"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7184"
                        y3="1.6580"
                        z3="0.0070"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.5016"
                        y3="1.2303"
                        z3="0.0101"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.1300"
                        y3="1.8778"
                        z3="0.9039"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1368"
                        y3="1.8796"
                        z3="-0.8928"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 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/C9H10N2O/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,10,11,7,9,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ONN2C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s2;s1s4;s1s2s3;s4;s2;s5;s7;s9s10;s3;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;/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-17884.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=000036849.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036849</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 2 3 3 4 4 5 7 7 8 8 8 9 9 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 6 4 6 8 6 12 5 7 9 10 13 14 15 16 11 17 11 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.3925 1.4073 1.3724 1.3831 1.4403 1.29 1.4562 1.3894 1.3788 1.3794 1.3997 1.0845 1.0951 1.095 1.0952 1.3949 1.0834 1.4071 1.0869 1.0866 1.095 1.0956 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">5 4 4 6 6 2 2 5 1 1 4 1 1 2 4 4 10 2 2 2 14 14 15 5 5 11 7 7 11 9 9 10 3 3 3 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">6 6 8 8 12 5 7 7 4 9 9 2 3 3 10 13 13 14 15 16 15 16 16 11 17 17 11 18 18 10 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">102.7759 107.151 123.3777 129.4603 114.4573 107.0507 132.5828 120.3666 111.6268 125.4219 122.9512 111.3943 118.1298 130.4759 118.0573 121.731 120.2117 110.8165 111.0209 110.872 107.6754 108.735 107.5948 117.0784 121.7615 121.1601 120.9188 119.6299 119.4512 120.6277 119.825 119.5473 108.6676 111.9043 111.906 106.9662 106.9719 110.1661</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">6 6 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 12 12 6 6 6 2 2 7 7 2 2 5 5 1 1 4 4 4 4 13 13 5 5 17 17 7 7 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">5 5 6 6 4 4 4 4 6 6 6 6 8 8 8 8 8 8 6 6 12 12 12 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">4 9 2 3 5 7 5 7 1 3 1 3 14 15 16 14 15 16 1 2 20 21 22 1 9 1 9 10 13 10 13 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-0.1092 179.8008 0.2928 -179.6437 0.2849 -179.7034 179.1804 -0.8078 -0.3709 179.5555 -179.1763 0.7501 -61.2854 179.1049 59.56 117.3476 -2.262 -121.807 -0.0798 179.9979 -179.9449 62.162 -62.0438 -0.1084 179.9789 179.8816 -0.0311 -179.9835 0.0065 0.0295 -179.9805 -179.8961 0.0833 0.0042 179.9837 -0.0031 179.9946 -179.9932 0.0044 0.0226 179.9967 -179.957 0.0172 -0.0236 -179.9978 179.9788 0.0046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">118</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4278 NPrTT= 22018 LenC2= 4079 LenP2D= 14459.</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= 140 RedAO= T EigKep= 6.54D-04 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 5 out of a maximum of 118</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="60">0.00949 0.01111 0.01557 0.01834 0.02039 0.02065 0.02083 0.02122 0.02147 0.02215 0.02218 0.02243 0.02262 0.02289 0.03146 0.07519 0.07894 0.09710 0.10110 0.13799 0.15936 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16120 0.16371 0.17328 0.22014 0.22373 0.24024 0.24697 0.25072 0.25535 0.30230 0.34035 0.34176 0.34197 0.34224 0.34269 0.34410 0.35146 0.35208 0.35357 0.35545 0.36079 0.38375 0.39800 0.40993 0.42994 0.43549 0.45432 0.46477 0.47508 0.48380 0.49422 0.54120 0.73381</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.60889268D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00113925 0.00000160 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000142 0.00000044 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="108">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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:double" dictRef="g:lastval" size="108">2.68383 2.76184 2.65504 2.66837 2.75936 2.42729 2.78523 2.68336 2.65702 2.63409 2.68479 2.06757 2.08973 2.08104 2.08938 2.69005 2.06593 2.67452 2.06984 2.06868 2.08226 2.09519 2.09520 1.86208 1.92501 2.21252 2.14563 2.11460 1.86883 2.30879 2.10556 1.90890 2.22847 2.14581 1.85995 2.21011 2.21312 2.04449 2.12464 2.11406 1.93650 1.87453 1.93490 1.90652 1.90325 1.90768 2.03471 2.11967 2.12880 2.12248 2.07759 2.08312 2.11332 2.08041 2.08946 1.89481 1.95531 1.95538 1.89324 1.89326 1.87006 -0.00037 3.14126 0.00141 -3.14108 0.00176 -3.14047 3.13713 -0.00510 -0.00198 3.14051 -3.13763 0.00486 -1.07374 3.12688 1.04382 2.06090 -0.02167 -2.10473 -0.00040 3.14012 3.14146 1.05108 -1.05128 -0.00082 3.14074 3.14131 -0.00031 -3.14059 0.00147 0.00029 -3.14082 -3.14154 -0.00001 0.00009 -3.14157 -0.00008 -3.14155 3.14104 -0.00043 0.00012 3.14159 -3.14141 0.00006 -0.00013 3.14159 3.14134 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="108">-0.00026 0.00043 -0.00006 -0.00032 -0.00013 -0.00003 -0.00026 -0.00008 0.00005 0.00006 -0.00011 0.00005 0.00000 -0.00002 0.00001 -0.00010 0.00001 0.00019 -0.00003 -0.00001 0.00010 -0.00003 -0.00003 -0.00005 0.00007 -0.00019 0.00011 0.00026 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00008 -0.00015 0.00023 0.00009 0.00000 -0.00009 -0.00001 0.00007 0.00001 -0.00003 0.00001 -0.00004 0.00007 -0.00003 -0.00004 -0.00007 0.00001 0.00006 -0.00003 0.00002 0.00001 0.00012 0.00003 0.00002 -0.00010 -0.00010 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="108">-0.00044 0.00078 -0.00058 -0.00004 0.00034 -0.00031 -0.00097 -0.00027 -0.00010 -0.00013 -0.00011 -0.00003 -0.00012 -0.00020 -0.00010 -0.00004 -0.00007 0.00005 -0.00006 -0.00009 -0.00008 -0.00012 -0.00012 -0.00009 -0.00010 0.00052 -0.00042 0.00080 0.00041 -0.00014 -0.00027 -0.00006 -0.00001 0.00006 -0.00017 -0.00066 0.00084 0.00039 -0.00017 -0.00023 0.00005 0.00005 0.00015 -0.00004 -0.00015 -0.00007 0.00018 -0.00001 -0.00017 -0.00022 -0.00002 0.00024 -0.00014 -0.00002 0.00016 -0.00032 -0.00002 0.00001 -0.00007 -0.00008 0.00050 -0.00006 0.00000 -0.00002 -0.00016 -0.00012 -0.00008 0.00062 0.00066 0.00009 0.00023 -0.00062 -0.00047 0.00041 0.00040 0.00037 0.00124 0.00123 0.00120 0.00009 -0.00008 -0.00007 0.00025 -0.00038 0.00011 0.00006 0.00008 0.00002 -0.00008 -0.00008 -0.00004 -0.00004 -0.00005 -0.00005 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="108">-0.00034 0.00101 0.00002 -0.00054 -0.00050 -0.00013 -0.00021 -0.00001 0.00012 0.00019 -0.00020 0.00015 0.00003 0.00011 0.00008 -0.00020 0.00007 0.00031 -0.00004 0.00004 0.00035 -0.00002 -0.00002 -0.00024 0.00040 -0.00074 0.00035 0.00110 -0.00027 0.00014 0.00013 0.00033 0.00001 -0.00034 -0.00022 -0.00047 0.00069 0.00012 0.00014 -0.00026 -0.00024 0.00024 -0.00015 0.00005 0.00020 -0.00009 0.00027 -0.00014 -0.00013 -0.00015 0.00000 0.00015 -0.00003 0.00006 -0.00003 0.00122 0.00025 0.00015 -0.00070 -0.00071 -0.00030 0.00032 0.00018 -0.00058 0.00018 -0.00045 -0.00023 0.00086 0.00108 0.00064 -0.00013 -0.00060 -0.00137 0.00134 0.00127 0.00133 0.00281 0.00274 0.00279 -0.00024 0.00068 -0.00006 -0.00015 -0.00005 0.00006 0.00020 -0.00012 0.00001 -0.00016 -0.00030 0.00007 -0.00006 0.00008 0.00010 -0.00008 -0.00006 -0.00009 -0.00005 0.00004 0.00009 0.00006 0.00001 0.00004 -0.00002 0.00003 0.00008 -0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="108">-0.00079 0.00179 -0.00056 -0.00058 -0.00016 -0.00044 -0.00118 -0.00027 0.00002 0.00006 -0.00030 0.00013 -0.00009 -0.00009 -0.00002 -0.00024 0.00000 0.00036 -0.00011 -0.00005 0.00027 -0.00014 -0.00014 -0.00033 0.00030 -0.00023 -0.00007 0.00189 0.00014 0.00000 -0.00014 0.00027 0.00000 -0.00027 -0.00039 -0.00113 0.00152 0.00051 -0.00002 -0.00049 -0.00019 0.00029 0.00000 0.00001 0.00005 -0.00016 0.00045 -0.00015 -0.00029 -0.00037 -0.00002 0.00039 -0.00017 0.00004 0.00013 0.00090 0.00023 0.00016 -0.00078 -0.00079 0.00019 0.00027 0.00018 -0.00060 0.00002 -0.00057 -0.00032 0.00148 0.00173 0.00073 0.00011 -0.00123 -0.00185 0.00176 0.00168 0.00170 0.00405 0.00397 0.00399 -0.00014 0.00060 -0.00014 0.00009 -0.00043 0.00017 0.00025 -0.00004 0.00004 -0.00024 -0.00038 0.00003 -0.00010 0.00003 0.00005 -0.00007 -0.00005 -0.00007 -0.00005 0.00006 0.00008 0.00003 0.00001 0.00001 -0.00002 0.00004 0.00006 0.00002 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="108">2.68304 2.76363 2.65448 2.66779 2.75921 2.42685 2.78406 2.68309 2.65704 2.63415 2.68448 2.06770 2.08965 2.08095 2.08936 2.68981 2.06593 2.67488 2.06973 2.06863 2.08253 2.09506 2.09506 1.86175 1.92532 2.21230 2.14556 2.11649 1.86898 2.30879 2.10542 1.90918 2.22847 2.14554 1.85956 2.20898 2.21465 2.04500 2.12462 2.11357 1.93631 1.87482 1.93491 1.90653 1.90330 1.90751 2.03516 2.11952 2.12851 2.12210 2.07757 2.08351 2.11315 2.08045 2.08959 1.89571 1.95554 1.95554 1.89246 1.89247 1.87026 -0.00010 3.14144 0.00081 -3.14105 0.00119 -3.14079 3.13861 -0.00336 -0.00125 3.14062 -3.13886 0.00301 -1.07198 3.12855 1.04551 2.06495 -0.01770 -2.10074 -0.00055 3.14072 3.14132 1.05118 -1.05171 -0.00065 3.14099 3.14127 -0.00027 -3.14084 0.00109 0.00033 -3.14093 -3.14151 0.00004 0.00002 3.14157 -0.00016 3.14158 3.14110 -0.00035 0.00015 -3.14159 -3.14140 0.00005 -0.00009 -3.14153 3.14136 -0.00008</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">0.000434 0.000088 0.005599 0.001139</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.851596e-06</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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 2 3 3 4 4 5 7 7 8 8 8 9 9 10 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 6 4 6 8 6 12 5 7 9 10 13 14 15 16 11 17 11 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4202 1.4615 1.405 1.412 1.4602 1.2845 1.4739 1.42 1.406 1.3939 1.4207 1.0941 1.1058 1.1012 1.1057 1.4235 1.0932 1.4153 1.0953 1.0947 1.1019 1.1087 1.1087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">5 4 4 6 6 2 2 5 1 1 4 1 1 2 4 4 10 2 2 2 14 14 15 5 5 11 7 7 11 9 9 10 3 3 3 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">6 6 8 8 12 5 7 7 4 9 9 2 3 3 10 13 13 14 15 16 15 16 16 11 17 17 11 18 18 10 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">106.6891 110.295 126.7683 122.9357 121.1575 107.0764 132.2837 120.64 109.3722 127.6818 122.946 106.5673 126.63 126.8027 117.1406 121.7329 121.1265 110.9534 107.4025 110.8617 109.2356 109.048 109.3019 116.5804 121.4482 121.9714 121.609 119.0371 119.3539 121.0841 119.1988 119.7172 108.5647 112.0312 112.0352 108.4745 108.4759 107.1466</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">6 6 5 5 6 6 8 8 4 4 8 8 4 4 4 6 6 6 12 12 6 6 6 2 2 7 7 2 2 5 5 1 1 4 4 4 4 13 13 5 5 17 17 7 7 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 5 6 6 4 4 4 4 6 6 6 6 8 8 8 8 8 8 6 6 12 12 12 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">4 9 2 3 5 7 5 7 1 3 1 3 14 15 16 14 15 16 1 2 20 21 22 1 9 1 9 10 13 10 13 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-0.0211 179.9807 0.0808 -179.9704 0.1008 -179.9356 179.7444 -0.292 -0.1132 179.9381 -179.773 0.2783 -61.5207 179.1568 59.8063 118.081 -1.2415 -120.592 -0.0232 179.9155 179.9923 60.2227 -60.234 -0.0473 179.951 179.984 -0.0177 -179.9428 0.0844 0.0168 -179.956 -179.9968 -0.0005 0.0053 180.0015 -0.0048 180.0024 179.9681 -0.0247 0.007 -180.0002 -179.9893 0.0036 -0.0073 -180.0 179.9855</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.8562"
                                 y3="1.1732"
                                 z3="-0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.6742"
                                 y3="-1.1247"
                                 z3="-0.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.8375"
                                 y3="-0.0230"
                                 z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5981"
                                 y3="-0.6102"
                                 z3="-0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4778"
                                 y3="0.7740"
                                 z3="-0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.5478"
                                 y3="-0.0524"
                                 z3="-0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8436"
                                 y3="-1.2016"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9580"
                                 y3="-2.5367"
                                 z3="0.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.5660"
                                 y3="1.6217"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.9681"
                                 y3="-0.3682"
                                 z3="0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.8302"
                                 y3="1.0321"
                                 z3="0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.4100"
                                 y3="1.3159"
                                 z3="0.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.9632"
                                 y3="-2.2795"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.5602"
                                 y3="-3.0040"
                                 z3="0.9136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.0372"
                                 y3="-2.7207"
                                 z3="-0.0163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.5191"
                                 y3="-3.0322"
                                 z3="-0.8659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.4498"
                                 y3="2.6989"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.9624"
                                 y3="-0.8073"
                                 z3="0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.7184"
                                 y3="1.6580"
                                 z3="0.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.5016"
                                 y3="1.2303"
                                 z3="0.0101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.1300"
                                 y3="1.8778"
                                 z3="0.9039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1368"
                                 y3="1.8796"
                                 z3="-0.8928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,10,11,7,9,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ONN2C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s2;s1s4;s1s2s3;s4;s2;s5;s7;s9s10;s3;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;/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">1.8982670 0.7517378 0.5422182</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-9.95315 -9.94164 -9.91304 -9.91088 -9.90883 -9.90584 -9.89577 -1.05246 -0.90994 -0.84033 -0.78758 -0.70486 -0.69237 -0.67613 -0.61790 -0.57837 -0.56022 -0.54500 -0.48716 -0.48545 -0.45312 -0.42536 -0.41626 -0.40755 -0.39878 -0.39855 -0.37684 -0.36917 -0.35259 -0.34562 -0.33085 -0.32455 -0.31450 -0.30167 -0.24843 -0.22576 -0.19883 -0.17114</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.03910 -0.02739 0.01216 0.05924 0.07697 0.09284 0.10625 0.11124 0.12511 0.12872 0.13820 0.14057 0.15223 0.15475 0.16786 0.17935 0.19556 0.20706 0.21532 0.21800 0.21952 0.24513 0.25190 0.25563 0.25687 0.27345 0.27476 0.27884 0.31670 0.31901 0.32136 0.33570 0.33651 0.35323 0.36275 0.37268 0.37952 0.39753 0.40436 0.40832 0.41164 0.43768 0.43851 0.44910 0.45598 0.48229 0.48543 0.51397 0.52795 0.56071 0.60375 0.61142 0.62565 0.63902 0.64458 0.69106 0.69116 0.71723 0.74250 0.76120 0.81932 0.87462 0.88779 0.90627 0.91790 0.93871 0.96195 0.96890 0.99017 1.05685 1.07641 1.08825 1.09724 1.10742 1.11614 1.12105 1.15414 1.17912 1.22358 1.27328 1.32807 1.43788 1.46578 1.49654 1.77898 22.28491 22.45642 22.52595 22.55435 22.57794 22.59163 22.64678 22.67633 22.79037 31.51946 31.56631 41.53739</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-18.82608 -14.05937 -13.96695 -10.01135 -9.96347 -9.95315 -9.94164 -9.91304 -9.91088 -9.90883 -9.90584 -9.89577 -1.05246 -0.90994 -0.84033 -0.78758 -0.70486 -0.69237 -0.67613 -0.61790 -0.57837 -0.56022 -0.54500 -0.48716 -0.48545 -0.45312 -0.42536 -0.41626 -0.40755 -0.39878 -0.39855 -0.37684 -0.36917 -0.35259 -0.34562 -0.33085 -0.32455 -0.31450 -0.30167 -0.24843 -0.22576 -0.19883 -0.17114 -0.03910 -0.02739 0.01216 0.05924 0.07697 0.09284 0.10625 0.11124 0.12511 0.12872 0.13820 0.14057 0.15223 0.15475 0.16786 0.17935 0.19556 0.20706 0.21532 0.21800 0.21952 0.24513 0.25190 0.25563 0.25687 0.27345 0.27476 0.27884 0.31670 0.31901 0.32136 0.33570 0.33651 0.35323 0.36275 0.37268 0.37952 0.39753 0.40436 0.40832 0.41164 0.43768 0.43851 0.44910 0.45598 0.48229 0.48543 0.51397 0.52795 0.56071 0.60375 0.61142 0.62565 0.63902 0.64458 0.69106 0.69116 0.71723 0.74250 0.76120 0.81932 0.87462 0.88779 0.90627 0.91790 0.93871 0.96195 0.96890 0.99017 1.05685 1.07641 1.08825 1.09724 1.10742 1.11614 1.12105 1.15414 1.17912 1.22358 1.27328 1.32807 1.43788 1.46578 1.49654 1.77898 22.28491 22.45642 22.52595 22.55435 22.57794 22.59163 22.64678 22.67633 22.79037 31.51946 31.56631 41.53739</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">22  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="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13238 0.85919 0.95797 0.90137 1.02264 1.13708 1.27595 0.18185 0.30949 0.46606 1.15898 0.83117 0.81498 0.68764 0.97452 0.97519 1.20352 0.02628 0.07787 0.41685 1.15962 0.83054 0.87017 0.69706 0.96919 1.04332 0.94486 0.10478 0.13162 0.31160 1.17421 0.81395 0.76566 0.24516 0.88881 0.92081 0.84952 -0.10137 -0.05567 0.20819 1.17427 0.81386 0.77235 0.28223 0.79861 0.93924 0.86951 -0.07325 0.03397 0.20084 1.17436 0.81413 0.78624 0.19441 0.90470 0.76410 0.87798 0.03578 0.15475 0.19453 1.17426 0.81412 0.74571 0.50872 0.90658 0.94883 0.80909 0.00534 0.17734 0.25903 1.17417 0.81441 0.73399 0.70543 0.98861 0.76811 0.96601 0.23303 0.08608 0.19244 1.17429 0.81410 0.74930 0.52362 0.91666 0.95252 0.78869 0.01871 0.17801 0.24057 1.17438 0.81414 0.75355 0.52166 0.93584 0.91722 0.76770 0.11506 -0.01258 0.24592 1.17436 0.81417 0.75316 0.50986 0.92912 0.92161 0.77749 0.08321 0.01048 0.25161 1.17422 0.81434 0.73689 0.70143 0.93829 0.81894 0.95294 0.21763 0.11641 0.21970 0.51872 0.23320 0.51408 0.24749 0.50670 0.21175 0.51405 0.24838 0.51600 0.22724 0.51920 0.24897 0.51900 0.24557 0.51866 0.24715 0.51475 0.26115 0.51478 0.26103</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3099 -1.2966 0.0166</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6490</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.5363 -59.8766 -73.2429</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5239 -0.0094 0.0026</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.9844 8.6753 -4.6909 1.5239 -0.0094 0.0026</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.6851 -11.1259 -0.0672 -6.4223 16.7523 0.0051 4.0444 0.7238 -0.0387 -0.0142</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1827.4663 -717.4941 -88.6644 38.0589 -0.5966 -42.5221 0.3589 -0.0049 -0.1656 -409.8836 -357.6410 -148.5277 0.2789 -0.0241 1.0542</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.73523"
                                 y3="1.257001"
                                 z3="0.001565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.629823"
                                 y3="-1.044221"
                                 z3="0.001211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.821241"
                                 y3="-0.037021"
                                 z3="0.003582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.692272"
                                 y3="-0.568776"
                                 z3="0.001922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.625308"
                                 y3="0.849617"
                                 z3="0.001458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.53887"
                                 y3="0.036285"
                                 z3="0.002634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.934453"
                                 y3="-1.227504"
                                 z3="0.002258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.056481"
                                 y3="-2.440679"
                                 z3="0.006569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.757994"
                                 y3="1.662007"
                                 z3="0.000946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.099347"
                                 y3="-0.414184"
                                 z3="0.00174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.017546"
                                 y3="0.998745"
                                 z3="0.001023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.654556"
                                 y3="1.178674"
                                 z3="0.003177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.006886"
                                 y3="-2.319216"
                                 z3="0.003333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.703038"
                                 y3="-2.958677"
                                 z3="0.917412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.157547"
                                 y3="-2.448734"
                                 z3="-0.011232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.672675"
                                 y3="-2.973064"
                                 z3="-0.88322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.677912"
                                 y3="2.752312"
                                 z3="0.00057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.083469"
                                 y3="-0.895033"
                                 z3="0.002023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.93532"
                                 y3="1.595451"
                                 z3="0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.714469"
                                 y3="0.87746"
                                 z3="0.004296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.468072"
                                 y3="1.811024"
                                 z3="0.894602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.469505"
                                 y3="1.809534"
                                 z3="-0.889605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,10,11,7,9,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ONN2C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s2;s1s4;s1s2s3;s4;s2;s5;s7;s9s10;s3;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.303636 0.000000 2.454779 2.411798 0.000000 2.317591 1.404985 3.553525 0.000000 1.420221 2.271999 3.558769 1.419973 0.000000 1.461501 1.412041 1.284466 2.311729 2.311964 0.000000 3.646913 2.570818 4.902436 1.406035 2.455258 3.696096 0.000000 3.711613 1.460192 2.981939 2.561675 3.695198 2.523503 3.227614 0.000000 2.525905 3.609064 4.884271 2.472277 1.393899 3.675906 2.894893 4.975272 0.000000 4.182923 3.782018 5.932590 2.412034 2.778140 4.660040 1.420728 4.623593 2.471800 0.000000 3.761652 4.180551 5.929945 2.804286 2.396881 4.656957 2.475737 5.331731 1.423512 1.415295 0.000000 2.920376 3.753702 1.473882 4.684922 4.292495 2.404409 6.084957 4.455303 5.434088 6.939193 6.674527 0.000000 4.506500 2.928797 5.340340 2.189122 3.456916 4.256850 1.094113 3.065776 3.988996 2.196047 3.468472 6.654860 0.000000 4.314134 2.123658 3.722626 2.914899 4.136010 3.241177 3.284939 1.105838 5.314819 4.665943 5.508511 5.163812 2.930553 0.000000 3.969335 2.075271 2.501413 3.414071 4.315503 2.560912 4.270368 1.101240 5.677129 5.636887 6.218267 3.924198 4.166472 1.799449 0.000000 4.322061 2.122379 3.744744 2.902957 4.132833 3.254414 3.260087 1.105651 5.307899 4.643186 5.493167 5.187894 2.897161 1.800946 1.800036 0.000000 2.838875 4.442894 5.293654 3.464262 2.174448 4.210047 3.988076 5.868909 1.093243 3.470904 2.206721 5.559816 5.082187 6.254991 6.462334 6.251902 0.000000 5.277415 4.715652 6.957816 3.406855 3.873329 5.698951 2.174582 5.367320 3.456339 1.095313 2.173151 8.011073 2.518034 5.292184 6.431519 5.265242 4.369191 0.000000 4.682797 5.273367 6.950978 3.898877 3.392999 5.691902 3.460136 6.419381 2.178342 2.176576 1.094700 7.601310 4.363884 6.564672 7.312906 6.548752 2.536576 2.494886 0.000000 3.997299 4.514112 2.102520 5.596825 5.339851 3.285120 6.974169 4.938718 6.519840 7.919853 7.732967 1.101884 7.442806 5.625061 4.195433 5.652462 6.661653 8.974712 8.679538 0.000000 2.927948 4.123861 2.151180 4.875324 4.298577 2.768958 6.262284 4.968033 5.304017 6.991405 6.597084 1.108729 6.915809 5.513255 4.547917 5.819140 5.307209 8.071258 7.460285 1.793793 0.000000 2.928435 4.123259 2.151231 4.875609 4.299177 2.769089 6.262728 4.968916 5.304865 6.992083 6.597910 1.108732 6.916269 5.801248 4.541543 5.540356 5.308214 8.071994 7.461219 1.793811 1.784208 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9642207 0.6834961 0.5103715</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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 4278 NPrTT= 22018 LenC2= 4057 LenP2D= 14290.</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= 140 RedAO= T EigKep= 7.13D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22.</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">-532.715024300057</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.643499816634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071524483422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.892765065354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249265248719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.924870802266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032105736912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.952414699268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027543897002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955533755925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003119056657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955746217016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212461090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955756975908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010758892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955758945650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001969742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955888828616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129882966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955888892310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955888993368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955889042519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955889049609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955889050154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955889050206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.955889050212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-532.955889050</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.312483282499e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.609506733921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.612827757487e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   939524096 MDV=   890731638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731638 LenY=   890711597</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=   9870 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">-9.08775343e-01 -5.10130648e-01 6.51225700e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019943701 0.001901697 -0.000154399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004434279 -0.007582985 -0.000163281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000341135 -0.024106829 -0.000117796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009614822 0.000657571 -0.000127010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021168759 0.030392810 0.000038844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060996118 -0.000112492 0.000158978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011210864 -0.017862951 -0.000005583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011755520 -0.005987576 -0.000064671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003420762 0.011573107 -0.000040033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009461388 0.004366368 -0.000000977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016691503 -0.004191926 0.000045534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019625651 -0.001264016 0.000081579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000143200 -0.006961776 0.000028415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003407290 -0.002862778 0.006072871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004616520 0.003809717 -0.000040360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003752086 -0.002588582 -0.005730686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002403029 0.006680362 0.000000102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004784064 -0.002497264 0.000017934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004428768 0.003282048 0.000016777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006227505 -0.001326243 0.000022492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004289473 0.007322860 0.003810551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004242332 0.007358880 -0.003849279</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060996118</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011227486</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">-532.973801286695</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973816189395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014902700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973809500155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006689240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973820345199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010845044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973820610102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000264903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973820640193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973820643636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973820643885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973820643909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973820643908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-532.973820644</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.303982275742e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.579874267512e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.471252088287e+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=50193999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79074 IEndB=       79074 NGot=   939524096 MDV=   890731638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731638 LenY=   890711597</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=   9870 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="140">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.818557 -14.055179 -13.980128 -10.017238 -9.967457 -9.957208 -9.936942 -9.916848 -9.916168 -9.911584 -9.911558 -9.909696 -1.016483 -0.887363 -0.835600 -0.777402 -0.694270 -0.683078 -0.665574 -0.622973 -0.565338 -0.555013 -0.535627 -0.481724 -0.471882 -0.435406 -0.427383 -0.405357 -0.404537 -0.401524 -0.386082 -0.367544 -0.367449 -0.356984 -0.341659 -0.331082 -0.317545 -0.308934 -0.292154 -0.249098 -0.220759 -0.210662 -0.173367 -0.042536 -0.029541 0.006365 0.045421 0.077350 0.088740 0.095925 0.102257 0.117684 0.126297 0.131772 0.137689 0.146257 0.148542 0.169857 0.175597 0.184576 0.201170 0.201758 0.211793 0.212681 0.240136 0.243543 0.250753 0.256159 0.257249 0.274838 0.276182 0.298685 0.321508 0.322551 0.322800 0.338886 0.351889 0.354051 0.369066 0.369799 0.387397 0.397660 0.404334 0.411534 0.421269 0.435085 0.438525 0.446178 0.475337 0.486236 0.498901 0.518265 0.561644 0.597343 0.602471 0.616352 0.621586 0.632577 0.673528 0.683201 0.698718 0.738054 0.775283 0.821606 0.871570 0.876898 0.899681 0.905425 0.929239 0.951427 0.963643 0.992652 1.049445 1.056804 1.058356 1.088768 1.105354 1.116974 1.143242 1.167371 1.204426 1.207985 1.250933 1.268633 1.417899 1.451040 1.488336 1.751162 22.277898 22.435132 22.516961 22.548096 22.564897 22.573873 22.629526 22.662124 22.763501 31.513294 31.556346 41.529793</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">29.115885 22.045071 22.047137 15.957673 15.953789 15.953749 15.957534 15.955462 15.955213 15.958254 15.956595 15.956719 2.308015 2.191630 1.945342 1.602105 1.640875 1.746986 1.644044 1.591036 1.679853 1.626565 1.664604 1.619870 1.343009 1.163616 1.483873 1.423482 1.304472 1.502425 1.161852 1.288534 1.137564 1.178174 1.755461 1.425402 1.206930 1.821531 1.605818 1.290734 1.436641 1.869141 1.726450 1.498387 1.622523 2.049149 2.222238 1.556682 1.589340 1.577177 1.834491 1.371354 1.216167 1.178248 1.082595 1.380601 2.041857 1.004724 1.404924 1.764648 1.377836 1.106791 1.183687 1.397687 1.367388 1.580364 1.273477 1.188961 1.683289 1.464432 1.278283 2.090166 1.907889 1.804528 1.416662 1.367781 1.989263 1.503559 1.956462 1.426947 1.866070 2.077545 1.520511 2.069031 2.362447 2.426312 1.451532 1.640768 2.258594 1.487393 2.463558 2.357962 2.418106 2.405848 2.296750 1.697625 2.542098 2.195909 2.883742 2.203721 2.997754 2.377049 2.646294 2.460865 2.772236 2.988689 3.003452 3.008332 2.859296 2.923698 2.935595 2.757014 2.799496 2.538691 2.498202 2.853262 2.678112 2.737288 2.697720 2.581473 2.789973 2.650170 3.012047 2.772891 3.984737 2.934295 4.153146 5.458422 57.406974 57.400634 57.402091 57.396743 57.392297 57.406835 57.394895 57.396580 57.382566 80.072028 80.068613 105.841832</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.303982275742D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT533.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 20:00:37 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N N C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.243985 -0.166995 -0.062762 0.290720 0.188371 0.099019 -0.349020 -0.662284 -0.356460 -0.232894 -0.225073 -0.690775 0.248073 0.238433 0.281557 0.237579 0.256761 0.231833 0.235423 0.234191 0.224099 0.224190</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="38">-9.95721 -9.93694 -9.91685 -9.91617 -9.91158 -9.91156 -9.90970 -1.01648 -0.88736 -0.83560 -0.77740 -0.69427 -0.68308 -0.66557 -0.62297 -0.56534 -0.55501 -0.53563 -0.48172 -0.47188 -0.43541 -0.42738 -0.40536 -0.40454 -0.40152 -0.38608 -0.36754 -0.36745 -0.35698 -0.34166 -0.33108 -0.31754 -0.30893 -0.29215 -0.24910 -0.22076 -0.21066 -0.17337</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.04254 -0.02954 0.00636 0.04542 0.07735 0.08874 0.09593 0.10226 0.11768 0.12630 0.13177 0.13769 0.14626 0.14854 0.16986 0.17560 0.18458 0.20117 0.20176 0.21179 0.21268 0.24014 0.24354 0.25075 0.25616 0.25725 0.27484 0.27618 0.29868 0.32151 0.32255 0.32280 0.33889 0.35189 0.35405 0.36907 0.36980 0.38740 0.39766 0.40433 0.41153 0.42127 0.43509 0.43853 0.44618 0.47534 0.48624 0.49890 0.51826 0.56164 0.59734 0.60247 0.61635 0.62159 0.63258 0.67353 0.68320 0.69872 0.73805 0.77528 0.82161 0.87157 0.87690 0.89968 0.90543 0.92924 0.95143 0.96364 0.99265 1.04945 1.05680 1.05836 1.08877 1.10535 1.11697 1.14324 1.16737 1.20443 1.20799 1.25093 1.26863 1.41790 1.45104 1.48834 1.75116 22.27790 22.43513 22.51696 22.54810 22.56490 22.57387 22.62953 22.66212 22.76350 31.51329 31.55635 41.52979</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-18.81856 -14.05518 -13.98013 -10.01724 -9.96746 -9.95721 -9.93694 -9.91685 -9.91617 -9.91158 -9.91156 -9.90970 -1.01648 -0.88736 -0.83560 -0.77740 -0.69427 -0.68308 -0.66557 -0.62297 -0.56534 -0.55501 -0.53563 -0.48172 -0.47188 -0.43541 -0.42738 -0.40536 -0.40454 -0.40152 -0.38608 -0.36754 -0.36745 -0.35698 -0.34166 -0.33108 -0.31754 -0.30893 -0.29215 -0.24910 -0.22076 -0.21066 -0.17337 -0.04254 -0.02954 0.00636 0.04542 0.07735 0.08874 0.09593 0.10226 0.11768 0.12630 0.13177 0.13769 0.14626 0.14854 0.16986 0.17560 0.18458 0.20117 0.20176 0.21179 0.21268 0.24014 0.24354 0.25075 0.25616 0.25725 0.27484 0.27618 0.29868 0.32151 0.32255 0.32280 0.33889 0.35189 0.35405 0.36907 0.36980 0.38740 0.39766 0.40433 0.41153 0.42127 0.43509 0.43853 0.44618 0.47534 0.48624 0.49890 0.51826 0.56164 0.59734 0.60247 0.61635 0.62159 0.63258 0.67353 0.68320 0.69872 0.73805 0.77528 0.82161 0.87157 0.87690 0.89968 0.90543 0.92924 0.95143 0.96364 0.99265 1.04945 1.05680 1.05836 1.08877 1.10535 1.11697 1.14324 1.16737 1.20443 1.20799 1.25093 1.26863 1.41790 1.45104 1.48834 1.75116 22.27790 22.43513 22.51696 22.54810 22.56490 22.57387 22.62953 22.66212 22.76350 31.51329 31.55635 41.52979</array>
                        <matrix cols="140"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                                dictRef="g:totaloccup"
                                rows="140">1.13243 0.85922 0.95613 0.90953 0.99157 1.14277 1.27112 0.19052 0.34868 0.47529 1.15908 0.83115 0.81448 0.71730 0.95574 0.96275 1.19349 0.06256 0.10348 0.43013 1.15960 0.83058 0.86678 0.70220 0.93617 1.06783 0.95768 0.04090 0.21300 0.32346 1.17431 0.81404 0.76335 0.29830 0.86273 0.91051 0.83641 -0.09845 -0.07254 0.21311 1.17436 0.81393 0.77019 0.32519 0.78703 0.91929 0.85800 -0.08028 0.02123 0.20787 1.17449 0.81421 0.78595 0.21193 0.88978 0.75561 0.85553 -0.00309 0.15297 0.19049 1.17432 0.81416 0.74573 0.52976 0.89192 0.93890 0.80206 0.01668 0.17134 0.26442 1.17422 0.81442 0.73383 0.71213 0.97261 0.77062 0.95623 0.21754 0.09051 0.19885 1.17434 0.81415 0.74846 0.54365 0.89909 0.94562 0.78635 0.01937 0.16685 0.24839 1.17441 0.81418 0.75368 0.52735 0.92636 0.91137 0.76531 0.10686 -0.01203 0.25057 1.17440 0.81421 0.75266 0.52213 0.91822 0.91297 0.77542 0.09297 0.00284 0.25684 1.17426 0.81441 0.73453 0.71360 0.90161 0.83524 0.94889 0.18551 0.14285 0.21957 0.51379 0.24499 0.51003 0.25706 0.50293 0.21424 0.51009 0.25769 0.51124 0.23860 0.51547 0.25932 0.51514 0.25558 0.51446 0.25246 0.50930 0.26427 0.50930 0.26428</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N N C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.277251 -0.230146 -0.098193 0.298233 0.203185 0.172140 -0.349287 -0.640966 -0.346283 -0.218059 -0.222664 -0.670486 0.241220 0.232907 0.282839 0.232225 0.250160 0.225204 0.229287 0.233081 0.226434 0.226421</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.24092587e-01 -4.58753562e-01 1.88698483e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3321 -1.1660 0.0048</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7704</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.3523 -61.3606 -73.8949</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6512 -0.0035 -0.0132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1836 6.1754 -6.3590 1.6512 -0.0035 -0.0132</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.7880 -11.1948 -0.4932 -5.1916 16.8730 -0.2223 8.4596 -0.4705 -0.1512 0.0059</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1914.9154 -701.9144 -90.0796 48.5458 -0.5612 -27.5747 0.3005 -0.3110 0.1589 -433.7490 -392.7153 -144.7763 0.1995 -0.0516 4.7620</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">-532.9738206</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.287E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.924E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1365384,4.5912248,-4.7277632,1.2276539,-0.0025856,-0.0098307</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H10N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5240926 -0.4587536 0.001887</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.73523036"
                        y3="1.25700149"
                        z3="0.00156472">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000454217 0.000335841 0.000006652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000221047 0.000314107 0.000136079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000035320 0.000551252 0.000006491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000088198 -0.000036929 -0.000019327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000342046 -0.000012340 -0.000013744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000090424 -0.000969150 -0.000091276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000064614 0.000205951 0.000022936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000135606 0.000154935 -0.000028377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000134489 -0.000122863 0.000003316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000037707 -0.000316915 -0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000095234 0.000295094 -0.000001963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000325522 -0.000310775 0.000009971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000044944 -0.000047136 -0.000006389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009901 0.000000293 -0.000006783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000019267 -0.000052434 0.000014159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000038352 -0.000005129 -0.000030215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001676 0.000012729 -0.000000551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000033879 -0.000004485 -0.000000171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005319 -0.000006740 0.000000737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000129391 0.000072614 0.000000059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000075057 -0.000027097 -0.000006023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000073676 -0.000030823 0.000004464</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.62982314"
                        y3="-1.04422136"
                        z3="0.00121114"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.82124138"
                        y3="-0.03702135"
                        z3="0.00358239"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6922719"
                        y3="-0.56877594"
                        z3="0.001922"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.62530811"
                        y3="0.84961721"
                        z3="0.00145755"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.53886951"
                        y3="0.03628467"
                        z3="0.00263423"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.93445253"
                        y3="-1.22750352"
                        z3="0.00225802"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05648053"
                        y3="-2.44067932"
                        z3="0.00656878"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.75799424"
                        y3="1.66200656"
                        z3="0.00094612"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.09934701"
                        y3="-0.41418384"
                        z3="0.00174038"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.01754558"
                        y3="0.99874471"
                        z3="0.00102295"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.65455579"
                        y3="1.1786741"
                        z3="0.00317687"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.00688646"
                        y3="-2.31921615"
                        z3="0.00333292"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.70303761"
                        y3="-2.95867684"
                        z3="0.91741186"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.15754697"
                        y3="-2.44873381"
                        z3="-0.01123171"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.67267511"
                        y3="-2.97306447"
                        z3="-0.88322021"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.67791197"
                        y3="2.75231197"
                        z3="0.00057006"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.08346874"
                        y3="-0.89503255"
                        z3="0.00202268"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.93531964"
                        y3="1.59545094"
                        z3="0.00063693"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.71446944"
                        y3="0.87745978"
                        z3="0.00429584"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.46807175"
                        y3="1.81102402"
                        z3="0.8946015"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.46950458"
                        y3="1.80953369"
                        z3="-0.88960503"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H10N2O/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,10,11,7,9,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ONN2C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s2;s1s4;s1s2s3;s4;s2;s5;s7;s9s10;s3;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036849</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H10N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.73523"
                        y3="1.2570"
                        z3="0.00157"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.62982"
                        y3="-1.04422"
                        z3="0.00121"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.82124"
                        y3="-0.03702"
                        z3="0.00358"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.69227"
                        y3="-0.56878"
                        z3="0.00192"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.62531"
                        y3="0.84962"
                        z3="0.00146"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.53887"
                        y3="0.03629"
                        z3="0.00263"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.93445"
                        y3="-1.2275"
                        z3="0.00226"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05648"
                        y3="-2.44068"
                        z3="0.00657"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.75799"
                        y3="1.66201"
                        z3="0.00095"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.09935"
                        y3="-0.41418"
                        z3="0.00174"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.01755"
                        y3="0.99875"
                        z3="0.00102"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.65456"
                        y3="1.17867"
                        z3="0.00318"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.00689"
                        y3="-2.31922"
                        z3="0.00333"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.70304"
                        y3="-2.95868"
                        z3="0.91741"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.15755"
                        y3="-2.44873"
                        z3="-0.01123"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.67268"
                        y3="-2.97306"
                        z3="-0.88322"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.67791"
                        y3="2.75231"
                        z3="0.00057"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.08347"
                        y3="-0.89503"
                        z3="0.00202"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.93532"
                        y3="1.59545"
                        z3="0.00064"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.71447"
                        y3="0.87746"
                        z3="0.0043"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.46807"
                        y3="1.81102"
                        z3="0.8946"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.46951"
                        y3="1.80953"
                        z3="-0.88961"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 10 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/C9H10N2O/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,10,11,7,9,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ONN2C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s2;s1s4;s1s2s3;s4;s2;s5;s7;s9s10;s3;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;/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-3359.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=000036849-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">000036849</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000973 0.000193 0.032465 0.007793</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.491108e-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">669.3770107315</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.73523"
                                 y3="1.257001"
                                 z3="0.001565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.629823"
                                 y3="-1.044221"
                                 z3="0.001211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.821241"
                                 y3="-0.037021"
                                 z3="0.003582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.692272"
                                 y3="-0.568776"
                                 z3="0.001922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.625308"
                                 y3="0.849617"
                                 z3="0.001458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.53887"
                                 y3="0.036285"
                                 z3="0.002634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.934453"
                                 y3="-1.227504"
                                 z3="0.002258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.056481"
                                 y3="-2.440679"
                                 z3="0.006569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.757994"
                                 y3="1.662007"
                                 z3="0.000946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.099347"
                                 y3="-0.414184"
                                 z3="0.00174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.017546"
                                 y3="0.998745"
                                 z3="0.001023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.654556"
                                 y3="1.178674"
                                 z3="0.003177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.006886"
                                 y3="-2.319216"
                                 z3="0.003333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.703038"
                                 y3="-2.958677"
                                 z3="0.917412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.157547"
                                 y3="-2.448734"
                                 z3="-0.011232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.672675"
                                 y3="-2.973064"
                                 z3="-0.88322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.677912"
                                 y3="2.752312"
                                 z3="0.00057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.083469"
                                 y3="-0.895033"
                                 z3="0.002023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.93532"
                                 y3="1.595451"
                                 z3="0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.714469"
                                 y3="0.87746"
                                 z3="0.004296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.468072"
                                 y3="1.811024"
                                 z3="0.894602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.469505"
                                 y3="1.809534"
                                 z3="-0.889605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,10,11,7,9,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ONN2C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s2;s1s4;s1s2s3;s4;s2;s5;s7;s9s10;s3;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.303635 0.000000 2.454779 2.411798 0.000000 2.317590 1.404985 3.553525 0.000000 1.420220 2.271998 3.558768 1.419973 0.000000 1.461501 1.412042 1.284465 2.311730 2.311964 0.000000 3.646913 2.570818 4.902436 1.406036 2.455258 3.696097 0.000000 3.711612 1.460192 2.981939 2.561675 3.695198 2.523503 3.227615 0.000000 2.525905 3.609064 4.884270 2.472278 1.393899 3.675906 2.894894 4.975272 0.000000 4.182922 3.782017 5.932589 2.412034 2.778140 4.660041 1.420728 4.623593 2.471800 0.000000 3.761652 4.180551 5.929945 2.804286 2.396882 4.656958 2.475738 5.331732 1.423512 1.415295 0.000000 2.920377 3.753702 1.473882 4.684922 4.292495 2.404408 6.084958 4.455303 5.434088 6.939193 6.674528 0.000000 4.506499 2.928797 5.340339 2.189121 3.456915 4.256850 1.094113 3.065776 3.988996 2.196047 3.468473 6.654860 0.000000 4.314134 2.123659 3.722626 2.914899 4.136010 3.241177 3.284939 1.105839 5.314820 4.665944 5.508512 5.163812 2.930553 0.000000 3.969335 2.075272 2.501413 3.414071 4.315503 2.560913 4.270369 1.101239 5.677130 5.636887 6.218267 3.924198 4.166472 1.799449 0.000000 4.322061 2.122378 3.744743 2.902957 4.132833 3.254414 3.260087 1.105652 5.307898 4.643185 5.493167 5.187894 2.897161 1.800945 1.800036 0.000000 2.838875 4.442894 5.293653 3.464262 2.174448 4.210047 3.988076 5.868909 1.093242 3.470904 2.206721 5.559816 5.082187 6.254991 6.462334 6.251902 0.000000 5.277415 4.715653 6.957816 3.406855 3.873330 5.698952 2.174582 5.367320 3.456340 1.095314 2.173152 8.011073 2.518034 5.292184 6.431520 5.265242 4.369191 0.000000 4.682797 5.273367 6.950978 3.898877 3.393000 5.691903 3.460137 6.419381 2.178343 2.176576 1.094700 7.601311 4.363884 6.564672 7.312906 6.548752 2.536576 2.494887 0.000000 3.997299 4.514111 2.102520 5.596825 5.339850 3.285119 6.974170 4.938717 6.519839 7.919853 7.732967 1.101883 7.442805 5.625061 4.195433 5.652461 6.661653 8.974712 8.679538 0.000000 2.927948 4.123861 2.151180 4.875324 4.298578 2.768958 6.262284 4.968033 5.304017 6.991405 6.597084 1.108730 6.915809 5.513255 4.547917 5.819140 5.307209 8.071258 7.460285 1.793793 0.000000 2.928436 4.123259 2.151231 4.875609 4.299178 2.769089 6.262730 4.968916 5.304865 6.992084 6.597911 1.108733 6.916269 5.801249 4.541544 5.540356 5.308215 8.071995 7.461219 1.793811 1.784208 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H10N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.700067"
                                 y3="-1.246914"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.56825"
                                 y3="1.052945"
                                 z3="-0.002417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.771087"
                                 y3="0.07097"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.748299"
                                 y3="0.562356"
                                 z3="-0.00079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.665058"
                                 y3="-0.855175"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.489641"
                                 y3="-0.017053"
                                 z3="-0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.99796"
                                 y3="1.206782"
                                 z3="-0.000547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.978852"
                                 y3="2.454213"
                                 z3="0.001573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.788343"
                                 y3="-1.680514"
                                 z3="0.000567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.153441"
                                 y3="0.380143"
                                 z3="0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.055426"
                                 y3="-1.031754"
                                 z3="0.000554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.618302"
                                 y3="-1.135079"
                                 z3="0.00031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.08292"
                                 y3="2.297591"
                                 z3="-0.000386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.619825"
                                 y3="2.96891"
                                 z3="0.912103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.079746"
                                 y3="2.474891"
                                 z3="-0.016657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.588628"
                                 y3="2.981385"
                                 z3="-0.888529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.695751"
                                 y3="-2.769827"
                                 z3="0.001102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.143018"
                                 y3="0.849664"
                                 z3="0.000328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.96629"
                                 y3="-1.638956"
                                 z3="0.001034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.674688"
                                 y3="-0.821718"
                                 z3="0.000763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.439422"
                                 y3="-1.768755"
                                 z3="0.892351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.440172"
                                 y3="-1.768796"
                                 z3="-0.891857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 10 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H10N2O/c1-10-9-11(2)7-5-3-4-6-8(7)12-9/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,10,11,7,9,4,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22ONN2C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s2;s1s4;s1s2s3;s4;s2;s5;s7;s9s10;s3;s7;s8;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9642208 0.6834961 0.5103715</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= 4278 NPrTT= 22018 LenC2= 4057 LenP2D= 14290.</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= 140 RedAO= T EigKep= 7.13D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22.</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">-532.753382893551</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.667110705615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.086272187936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.904604311022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237493605407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.934674756485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030070445463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.969286380208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034611623723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973396446999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004110066791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973737190792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000340743794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973751754985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014564192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973756877252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005122267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973823082872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066205620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973823133179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973823235884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973823273830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973823283256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973823284114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973823284152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-532.973823284147</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">-532.973823284</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.303982252655e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.579874242315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.471251830338e+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=50194231.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79306 IEndB=       79306 NGot=   402653184 MDV=   353860494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860494 LenY=   353840453</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=   9870 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652820 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=50121525.</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= 9870 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 4.42D+02 1.57D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.02D+02 2.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 5.61D-01 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 2.06D-04 1.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 2.58D-08 1.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 3.14D-12 1.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 7.98D-16 3.45D-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 323 with 69 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 117.22 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">181.477 -0.423 115.150 -0.016 0.025 55.035</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">349.496 -4.674 225.204 -0.013 -0.007 82.851</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">PT700.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 20:03:35 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.81856 -14.05518 -13.98013 -10.01724 -9.96746 -9.95721 -9.93694 -9.91685 -9.91617 -9.91158 -9.91156 -9.90970 -1.01648 -0.88736 -0.83560 -0.77740 -0.69427 -0.68308 -0.66557 -0.62297 -0.56534 -0.55501 -0.53563 -0.48172 -0.47188 -0.43541 -0.42738 -0.40536 -0.40454 -0.40152 -0.38608 -0.36754 -0.36745 -0.35698 -0.34166 -0.33108 -0.31754 -0.30893 -0.29215 -0.24910 -0.22076 -0.21066 -0.17337</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.04254 -0.02954 0.00636 0.04542 0.07735 0.08874 0.09593 0.10226 0.11768 0.12630 0.13177 0.13769 0.14626 0.14854 0.16985 0.17560 0.18458 0.20117 0.20176 0.21179 0.21268 0.24013 0.24354 0.25075 0.25616 0.25725 0.27484 0.27618 0.29869 0.32151 0.32255 0.32280 0.33889 0.35189 0.35405 0.36907 0.36980 0.38740 0.39766 0.40433 0.41155 0.42127 0.43508 0.43852 0.44618 0.47534 0.48624 0.49890 0.51826 0.56164 0.59734 0.60247 0.61635 0.62159 0.63258 0.67353 0.68320 0.69872 0.73805 0.77528 0.82160 0.87157 0.87690 0.89968 0.90543 0.92924 0.95143 0.96364 0.99265 1.04945 1.05680 1.05836 1.08877 1.10535 1.11697 1.14324 1.16737 1.20442 1.20798 1.25093 1.26863 1.41790 1.45104 1.48833 1.75116 22.27790 22.43513 22.51696 22.54810 22.56490 22.57387 22.62952 22.66212 22.76350 31.51329 31.55635 41.52979</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N N C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.277254 -0.230125 -0.098195 0.298193 0.203181 0.172157 -0.349280 -0.640971 -0.346282 -0.218054 -0.222662 -0.670484 0.241221 0.232909 0.282837 0.232227 0.250161 0.225203 0.229286 0.233082 0.226432 0.226418</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">-0.277254 -0.230125 -0.098195 0.298193 0.203181 0.172157 -0.108059 0.107002 -0.096120 0.007149 0.006625 0.015447</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.29329049e-01 4.52699150e-01 1.69219016e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.81476526e+02 -4.23371085e-01 1.15149684e+02 -1.64254149e-02 2.45407444e-02 5.50352560e+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">-65.4423 0.0004 0.0008 0.0010 2.4358 8.0323 10.0711 93.0645 125.7673</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">-65.4407 93.0602 125.7593 134.0986 145.5133 200.4718 237.3518 270.7097 320.3454 347.0833 425.3464 473.6726 552.5480 564.0854 612.9291 633.9374 641.1421 705.8993 729.7797 743.9240 813.2656 842.9174 854.0467 914.5995 956.9321 962.8633 1009.1868 1048.9997 1070.1364 1083.5649 1121.7748 1128.6928 1137.5636 1164.1050 1195.7883 1260.1738 1314.7647 1352.1944 1418.4088 1422.4756 1430.9231 1453.6280 1465.3860 1478.1602 1483.1570 1485.0341 1488.0194 1615.8299 1628.7189 1741.8864 2950.7364 2977.0431 3024.4001 3057.8284 3086.2777 3112.9118 3137.2523 3154.4155 3167.1608 3180.8268</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">1.0157 4.6815 3.1288 1.0239 3.1338 4.2759 2.8867 6.0059 5.2660 4.3722 3.1680 6.7443 5.4959 4.0336 5.4436 7.5126 10.3996 6.6806 4.8079 1.2269 6.5930 1.3696 4.9522 1.3784 8.0587 1.2909 2.0485 2.7453 3.3969 1.3049 1.5108 1.2965 1.5123 1.1834 2.2803 1.8395 2.3636 4.8153 2.9765 1.2202 1.3044 2.4333 1.0582 1.0443 1.0771 1.0928 3.8145 7.6079 8.0166 9.9414 1.0360 1.0348 1.0995 1.1024 1.0980 1.0989 1.0859 1.0909 1.0963 1.0986</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0026 0.0239 0.0292 0.0108 0.0391 0.1012 0.0958 0.2593 0.3184 0.3103 0.3377 0.8916 0.9886 0.7562 1.2049 1.7788 2.5187 1.9613 1.5086 0.4001 2.5692 0.5734 2.1282 0.6794 4.3479 0.7051 1.2292 1.7799 2.2920 0.9027 1.1201 0.9732 1.1531 0.9448 1.9211 1.7212 2.4072 5.1875 3.5283 1.4546 1.5735 3.0293 1.3388 1.3444 1.3959 1.4200 4.9762 11.7033 12.5294 17.7720 5.3146 5.4036 5.9256 6.0731 6.1621 6.2738 6.2968 6.3953 6.4789 6.5487</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.1033 2.0937 6.1106 0.0526 8.0848 5.1439 1.7077 0.0014 1.1302 7.5303 6.1631 2.8383 23.2337 0.1710 0.6932 10.9683 4.4786 7.7195 0.0042 120.6431 63.1084 0.0402 20.7397 5.7791 74.8595 0.0005 21.3294 2.3316 2.7718 0.4384 27.7183 0.1396 20.4484 9.0155 65.7033 22.0856 37.1756 48.0306 24.3535 55.9906 10.7358 8.1765 1.6709 8.0987 28.5832 21.1226 192.3194 61.1526 6.5041 794.9905 109.8194 54.8000 43.0713 31.7480 40.5110 0.2856 3.0766 16.0952 16.4227 7.5343</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.56 0.39 -0.31 -0.30 -0.39 0.31 -0.30 0.00 0.00 0.24 0.00 0.00 0.16 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.22 0.00 0.00 -0.13 0.00 0.00 -0.29 0.00 0.00 -0.17 0.01 0.09 -0.03 0.00 0.00 0.03 -0.01 -0.08 -0.03 0.00 0.00 0.12 0.00 0.00 -0.39 0.00 0.00 -0.23 0.00 0.00 -0.34 -0.07 -0.13 -0.37 0.07 0.13 -0.37 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 0.30 -0.05 0.25 -0.40 0.00 0.00 -0.34 0.05 -0.24 -0.40 0.00 0.00 -0.28 0.00 0.00 0.12 0.00 0.00 -0.23 0.00 0.00 -0.02 -0.02 -0.05 -0.04 0.02 0.05 -0.04 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.49 0.13 -0.27 -0.01 -0.01 0.58 -0.49 -0.13 -0.29 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.05 -0.09 0.00 0.01 -0.08 0.00 0.03 0.00 0.00 0.01 -0.04 0.00 0.06 -0.04 0.00 0.02 -0.09 0.00 -0.02 0.02 0.00 -0.03 -0.09 0.00 0.10 0.01 0.00 0.02 0.08 0.00 0.08 0.08 0.00 -0.26 0.22 0.00 -0.08 0.03 0.00 -0.05 -0.09 0.01 -0.03 -0.13 -0.01 -0.03 -0.08 0.01 0.17 0.01 0.00 0.00 0.13 0.00 0.10 0.12 0.00 -0.18 0.49 0.00 -0.43 0.18 0.00 -0.43 0.18 0.00 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 0.36 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 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               </property>
               <property>
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