<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000048820</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">#popt=(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="N"
                        id="a1"
                        x3="3.7389"
                        y3="0.1376"
                        z3="-0.1749"/>
                  <atom elementType="N" id="a2" x3="1.7267" y3="0.0600" z3="0.7190"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.3800"
                        y3="0.1039"
                        z3="-0.3460"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.8617"
                        y3="-3.5017"
                        z3="-0.3230"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.0588"
                        y3="3.3978"
                        z3="-0.1616"/>
                  <atom elementType="C" id="a6" x3="0.3569" y3="0.0269" z3="0.4377"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3606"
                        y3="1.2179"
                        z3="0.3258"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.2916"
                        y3="-1.1965"
                        z3="0.2698"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7268"
                        y3="1.1853"
                        z3="0.0460"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6578"
                        y3="-1.2290"
                        z3="-0.0101"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3754"
                        y3="-0.0382"
                        z3="-0.1220"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.3977"
                        y3="-0.4848"
                        z3="0.9605"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.5158"
                        y3="0.3977"
                        z3="-1.3699"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3218"
                        y3="-2.4825"
                        z3="-0.1826"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.4615"
                        y3="2.4057"
                        z3="-0.0686"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.1501"
                        y3="2.1696"
                        z3="0.4588"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2730"
                        y3="-2.1227"
                        z3="0.3591"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.4417"
                        y3="-0.0636"
                        z3="-0.3405"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.3902"
                        y3="-0.0426"
                        z3="1.0869"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.4954"
                        y3="-1.5562"
                        z3="0.7657"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8334"
                        y3="-0.3225"
                        z3="1.8821"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.9360"
                        y3="1.0117"
                        z3="-2.0656"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.7713"
                        y3="-0.5548"
                        z3="-1.8420"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.4275"
                        y3="0.9367"
                        z3="-1.0981"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.14049999999992</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/C10H9N5/c1-15(2)14-13-10-4-8(6-11)3-9(5-10)7-12/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,7,8,15,14,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2/rA:24NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1s2;;;s2;s6;s6;s7;s8;s9s10;s1;s1;s4s10;s5s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21758.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=000048820.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000048820</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 2 2 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 12 13 3 6 14 15 7 8 9 16 10 17 11 15 11 14 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.37 1.4528 1.4489 1.2502 1.3988 1.1619 1.1618 1.3949 1.3948 1.3949 1.0882 1.395 1.0884 1.3949 1.4291 1.3948 1.429 1.0888 1.0939 1.0933 1.0928 1.0941 1.0934 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">3 3 12 3 1 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 19 19 20 1 1 1 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">12 13 13 6 2 7 8 8 9 16 16 10 17 17 11 15 15 11 14 14 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">122.4699 115.6745 118.5776 109.9533 114.3802 119.9761 120.0182 120.0057 119.9937 119.7027 120.3035 119.9965 119.6926 120.3108 120.0028 119.9762 120.021 120.0054 119.9838 120.0107 119.9958 120.0006 120.0036 109.182 108.7296 111.1814 109.6119 108.1223 109.9958 109.9391 108.9682 109.3029 109.7647 108.8606 109.9943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A36 A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">4 5 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">14 15 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">10 9 10 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">20 18 20 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0011</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9998</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9915</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0102</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">12 13 3 3 3 13 13 13 3 3 3 12 12 12 6 3 3 2 2 8 8 2 2 7 7 6 6 16 16 6 6 17 17 7 7 15 15 8 8 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">3 3 12 12 12 12 12 12 13 13 13 13 13 13 3 6 6 7 7 7 7 8 8 8 8 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="41">2 2 19 20 21 19 20 21 22 23 24 22 23 24 1 7 8 9 16 9 16 10 17 10 17 11 15 11 15 11 14 11 14 10 18 10 18 9 18 9 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">30.0044 -170.7689 -159.8205 80.6282 -40.6114 41.5256 -78.0257 160.7347 29.2865 -91.0489 148.7206 -170.6354 69.0292 -51.2013 -179.9235 -89.9977 90.0349 -179.9652 -0.0338 0.0022 179.9336 179.97 0.0224 0.0026 -179.945 -0.0057 -179.9981 -179.9368 0.0709 -0.0038 179.9745 179.9434 -0.0782 0.0045 -179.9928 179.9969 -0.0004 0.0003 179.9976 -179.9781 0.0192</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">114</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5261 LenP2D= 17801.</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= 168 RedAO= T EigKep= 6.72D-04 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 26 out of a maximum of 114</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00082 0.00164 0.00549 0.00883 0.02072 0.02147 0.02148 0.02153 0.02156 0.02160 0.02169 0.02220 0.02327 0.04449 0.05050 0.05989 0.06796 0.07240 0.07544 0.07652 0.07792 0.07934 0.07984 0.15028 0.15749 0.15888 0.15998 0.16004 0.16079 0.16219 0.17003 0.17258 0.22617 0.23153 0.23556 0.24173 0.25375 0.25604 0.25761 0.26148 0.28971 0.34204 0.34351 0.34467 0.34479 0.34527 0.34685 0.34985 0.35003 0.35023 0.37601 0.38865 0.41152 0.41280 0.42192 0.42509 0.42551 0.46139 0.46196 0.46532 0.46664 0.48496 0.51443 0.86047 1.21193 1.26622</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.56257682D-08.</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">0.00198220 0.00000310 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000268 0.00000057 0.00000057</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="104">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="104">2.55097 2.78593 2.77222 2.50254 2.69746 2.25908 2.25910 2.68794 2.67928 2.67633 2.06538 2.67934 2.06690 2.68331 2.72503 2.68009 2.72356 2.06572 2.08014 2.08786 2.08808 2.07871 2.08959 2.08985 2.13373 2.03015 2.11927 1.96685 1.97699 2.19025 2.01107 2.08187 2.09353 2.08640 2.10326 2.10338 2.07167 2.10814 2.11029 2.08723 2.08566 2.10171 2.09054 2.09094 2.07560 2.10295 2.10463 1.89505 1.92566 1.92622 1.92327 1.92363 1.87022 1.88541 1.93455 1.93501 1.90631 1.90617 1.89609 3.14076 3.14528 3.14231 3.14145 -0.00320 -3.13586 3.14037 1.03096 -1.03261 -0.01060 -2.12000 2.09960 -0.00993 -2.09785 2.07808 3.14051 1.05259 -1.05467 -3.14105 -0.00164 3.14108 -3.14071 0.00063 -0.00029 3.14105 3.14068 -0.00051 0.00014 -3.14105 0.00012 3.14147 -3.14122 0.00014 0.00018 -3.14083 3.14136 0.00035 0.00020 3.14116 -3.14116 -0.00019 -0.00034 -3.14131 3.14066 -0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="104">0.00001 0.00000 -0.00001 0.00013 -0.00003 0.00006 0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00003 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="104">0.00006 -0.00002 -0.00004 0.00012 -0.00007 0.00008 0.00008 -0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00006 -0.00010 0.00002 0.00004 0.00000 0.00007 0.00002 -0.00007 0.00024 0.00000 -0.00015 0.00013 0.00001 -0.00001 0.00011 -0.00010 -0.00004 0.00009 -0.00005 0.00003 -0.00001 -0.00002 0.00006 -0.00007 0.00001 -0.00006 0.00001 0.00005 -0.00014 0.00032 -0.00028 0.00015 0.00016 -0.00020 0.00010 -0.00015 0.00000 0.00006 -0.00009 0.00007 -0.00046 0.00005 -0.00010 0.00015 0.00118 -0.00188 0.00317 0.00287 0.00310 0.00638 0.00609 0.00631 0.00088 0.00083 0.00084 -0.00215 -0.00220 -0.00219 -0.00076 -0.00072 -0.00074 0.00014 0.00021 0.00017 0.00023 -0.00017 -0.00018 -0.00019 -0.00020 0.00004 -0.00001 -0.00003 -0.00007 0.00001 0.00005 0.00002 0.00006 -0.00022 0.00000 -0.00018 0.00005 0.00020 -0.00003 0.00015 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="104">-0.00007 0.00001 -0.00001 0.00009 -0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00003 0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00040 -0.00001 -0.00010 0.00008 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00005 0.00000 0.00005 0.00000 -0.00003 0.00003 0.00003 0.00000 -0.00003 0.00004 0.00000 0.00002 0.00004 -0.00012 0.00002 0.00002 0.00011 0.00000 -0.00004 -0.00005 -0.00004 0.00001 0.00003 0.00018 0.00004 0.00025 -0.00041 -0.00034 -0.00042 -0.00045 0.00036 0.00028 0.00025 -0.00025 -0.00027 -0.00030 -0.00090 -0.00093 -0.00095 0.00003 -0.00003 -0.00026 -0.00023 -0.00024 0.00001 0.00000 0.00026 0.00025 0.00004 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00007 -0.00002 -0.00006 -0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00005 0.00003 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="104">-0.00001 -0.00001 -0.00005 0.00020 -0.00011 0.00007 0.00007 -0.00002 -0.00003 0.00005 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00008 -0.00008 0.00002 0.00006 0.00000 0.00010 0.00001 -0.00009 -0.00017 -0.00001 -0.00025 0.00021 0.00004 0.00001 0.00011 -0.00012 -0.00006 0.00013 -0.00007 -0.00002 -0.00001 0.00003 0.00006 -0.00010 0.00004 -0.00003 0.00002 0.00001 -0.00011 0.00033 -0.00027 0.00019 0.00005 -0.00019 0.00012 -0.00004 0.00000 0.00002 -0.00013 0.00003 -0.00045 0.00008 0.00009 0.00019 0.00143 -0.00229 0.00283 0.00246 0.00265 0.00674 0.00637 0.00656 0.00064 0.00056 0.00055 -0.00305 -0.00313 -0.00314 -0.00074 -0.00075 -0.00100 -0.00009 -0.00003 0.00017 0.00024 0.00009 0.00007 -0.00015 -0.00017 0.00001 0.00001 -0.00005 -0.00006 -0.00006 0.00003 -0.00004 0.00005 -0.00022 0.00002 -0.00022 0.00003 0.00025 0.00000 0.00015 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="104">2.55097 2.78592 2.77217 2.50274 2.69734 2.25915 2.25917 2.68792 2.67924 2.67638 2.06538 2.67936 2.06689 2.68331 2.72504 2.68010 2.72356 2.06570 2.08017 2.08794 2.08800 2.07873 2.08965 2.08985 2.13383 2.03016 2.11918 1.96668 1.97698 2.19000 2.01128 2.08190 2.09353 2.08651 2.10314 2.10332 2.07179 2.10807 2.11027 2.08722 2.08569 2.10177 2.09044 2.09098 2.07557 2.10296 2.10465 1.89494 1.92598 1.92595 1.92346 1.92368 1.87003 1.88553 1.93451 1.93501 1.90633 1.90603 1.89612 3.14031 3.14536 3.14240 3.14164 -0.00177 -3.13816 -3.13999 1.03342 -1.02996 -0.00386 -2.11364 2.10617 -0.00929 -2.09729 2.07863 3.13745 1.04946 -1.05781 3.14140 -0.00239 3.14007 -3.14080 0.00060 -0.00011 3.14129 3.14077 -0.00044 -0.00001 -3.14122 0.00013 3.14148 -3.14127 0.00008 0.00012 -3.14079 3.14132 0.00041 -0.00003 3.14118 -3.14137 -0.00016 -0.00010 -3.14131 3.14081 -0.00040</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">0.000128 0.000021 0.008806 0.001982</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">-2.076287e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 2 2 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 12 13 3 6 14 15 7 8 9 16 10 17 11 15 11 14 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.3499 1.4742 1.467 1.3243 1.4274 1.1955 1.1955 1.4224 1.4178 1.4163 1.093 1.4178 1.0938 1.4199 1.442 1.4182 1.4412 1.0931 1.1008 1.1048 1.105 1.1 1.1058 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">3 3 12 3 1 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 19 19 20 1 1 1 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">12 13 13 6 2 7 8 8 9 16 16 10 17 17 11 15 15 11 14 14 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">122.2536 116.319 121.4254 112.6922 113.2729 125.492 115.2258 119.2821 119.9502 119.5421 120.5077 120.5149 118.6977 120.7874 120.9106 119.5897 119.4997 120.4189 119.779 119.802 118.9233 120.49 120.5866 108.5784 110.332 110.3642 110.1952 110.216 107.1555 108.0259 110.8415 110.8681 109.2237 109.2152 108.6379</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">4 5 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">14 15 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">10 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">20 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9523</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2111</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.041</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">12 13 3 3 3 13 13 13 3 3 3 12 12 12 6 3 3 2 2 8 8 2 2 7 7 6 6 16 16 6 6 17 17 7 7 15 15 8 8 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">3 3 12 12 12 12 12 12 13 13 13 13 13 13 3 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">2 2 19 20 21 19 20 21 22 23 24 22 23 24 1 7 8 9 16 9 16 10 17 10 17 11 15 11 15 11 14 11 14 10 18 10 18 9 18 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">-0.1831 -179.6717 -180.07 59.0698 -59.1644 -0.6071 -121.4673 120.2984 -0.5691 -120.1979 119.0651 179.9377 60.3089 -60.4281 180.0312 -0.0942 179.9705 -179.9494 0.036 -0.0164 179.969 179.9478 -0.0291 0.0081 -179.9688 0.0067 179.9931 -179.9785 0.0078 0.0101 -179.9561 179.9865 0.0203 0.0113 179.9753 -179.975 -0.011 -0.0197 -179.9837 179.9465</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="N"
                                 id="a1"
                                 x3="3.7389"
                                 y3="0.1376"
                                 z3="-0.1749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="1.7267" y3="0.0600" z3="0.7190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.3800"
                                 y3="0.1039"
                                 z3="-0.3460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.8617"
                                 y3="-3.5017"
                                 z3="-0.3230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.0588"
                                 y3="3.3978"
                                 z3="-0.1616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.3569" y3="0.0269" z3="0.4377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3606"
                                 y3="1.2179"
                                 z3="0.3258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.2916"
                                 y3="-1.1965"
                                 z3="0.2698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7268"
                                 y3="1.1853"
                                 z3="0.0460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6578"
                                 y3="-1.2290"
                                 z3="-0.0101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3754"
                                 y3="-0.0382"
                                 z3="-0.1220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.3977"
                                 y3="-0.4848"
                                 z3="0.9605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.5158"
                                 y3="0.3977"
                                 z3="-1.3699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3218"
                                 y3="-2.4825"
                                 z3="-0.1826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.4615"
                                 y3="2.4057"
                                 z3="-0.0686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.1501"
                                 y3="2.1696"
                                 z3="0.4588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.2730"
                                 y3="-2.1227"
                                 z3="0.3591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.4417"
                                 y3="-0.0636"
                                 z3="-0.3405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.3902"
                                 y3="-0.0426"
                                 z3="1.0869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.4954"
                                 y3="-1.5562"
                                 z3="0.7657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.8334"
                                 y3="-0.3225"
                                 z3="1.8821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.9360"
                                 y3="1.0117"
                                 z3="-2.0656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.7713"
                                 y3="-0.5548"
                                 z3="-1.8420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.4275"
                                 y3="0.9367"
                                 z3="-1.0981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.14049999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N5/c1-15(2)14-13-10-4-8(6-11)3-9(5-10)7-12/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,7,8,15,14,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2/rA:24NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1s2;;;s2;s6;s6;s7;s8;s9s10;s1;s1;s4s10;s5s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.203186 0.000000 1.370044 1.250181 0.000000 7.538857 5.901261 6.362099 0.000000 7.539085 5.900625 6.361158 6.904202 0.000000 3.438816 1.398777 2.170956 4.836225 4.836231 0.000000 4.268917 2.419124 3.033678 5.380620 3.502828 1.394923 0.000000 4.268783 2.419526 3.034419 3.502966 5.380622 1.394794 2.416035 0.000000 5.569591 3.694035 4.264844 4.836541 2.590845 2.416014 1.394938 2.789777 0.000000 5.569482 3.694313 4.265358 2.590839 4.836634 2.415952 2.789781 1.394956 2.415937 0.000000 6.117056 4.188574 4.762793 3.503244 3.503527 2.789797 2.416140 2.416069 1.394940 1.394803 0.000000 1.452767 2.736671 2.474798 7.965422 8.481337 4.106485 5.093471 4.793028 6.413661 6.177781 6.873583 0.000000 1.448879 3.500946 2.386699 8.410043 8.236210 4.549875 5.227562 5.323644 6.449430 6.527522 7.016830 2.494698 0.000000 6.602808 4.864930 5.368714 1.161883 5.926343 3.722539 4.218736 2.445439 3.722773 1.428956 2.445639 7.102757 7.513854 0.000000 6.603070 4.864529 5.367994 5.926403 1.161757 3.722688 2.445445 4.218865 1.429088 3.722956 2.445999 7.514164 7.376189 4.891524 0.000000 4.172539 2.646466 3.144404 6.468833 3.491477 2.152760 1.088226 3.400213 2.159167 3.877996 3.404388 5.033850 5.054019 5.306950 2.674761 0.000000 4.172119 2.647065 3.145531 3.491883 6.468998 2.152672 3.400319 1.088391 3.878156 2.159397 3.404500 4.478565 5.229073 2.675048 5.307243 4.295216 0.000000 7.185327 5.277327 5.824112 3.486723 3.487106 3.878550 3.402848 3.402802 2.156389 2.156298 1.088753 7.957776 8.037056 2.670241 2.670611 4.304311 4.304455 0.000000 2.086002 3.683356 3.337060 9.057982 9.207644 5.075470 5.936315 5.855082 7.296773 7.230855 7.859135 1.093880 2.644675 8.187777 8.305332 5.722498 5.571557 8.946528 0.000000 2.079899 3.206241 2.909764 7.687468 9.081186 4.443081 5.609802 4.826041 6.837365 6.210539 7.092265 1.093339 2.894638 6.944892 8.049296 5.732138 4.279592 8.151631 1.787406 0.000000 2.109946 2.436656 2.694182 7.732667 8.094428 3.780797 4.731230 4.514312 6.046532 5.878388 6.530424 1.092759 3.399980 6.842154 7.132606 4.669373 4.270445 7.611443 1.770399 1.790701 0.000000 2.092282 3.679774 2.490434 8.343630 7.631901 4.477309 4.921594 5.310635 6.046180 6.366821 6.686826 3.407339 1.094149 7.410478 6.845382 4.695356 5.396406 7.652627 3.628292 3.863069 4.168327 0.000000 2.079541 4.025704 2.896587 8.321915 8.930692 5.002233 5.846214 5.523082 6.986973 6.718908 7.368894 2.828159 1.093350 7.535364 8.013919 5.837082 5.247652 8.363561 3.037078 2.806960 3.847407 1.789314 0.000000 2.083802 4.215018 3.247532 9.434565 8.885456 5.375630 5.967300 6.255381 7.249467 7.488356 7.923916 2.705362 1.093432 8.519432 8.090374 5.638699 6.168649 8.957526 2.394712 3.249171 3.606706 1.779397 1.791245 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8014148 0.3319575 0.2497110</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.97129 -9.97122 -9.96843 -9.95691 -9.95660 -9.94773 -9.94405 -9.94393 -9.94388 -9.94267 -1.03024 -0.89218 -0.86718 -0.86442 -0.83296 -0.75229 -0.75112 -0.69230 -0.67924 -0.62712 -0.61609 -0.57922 -0.51731 -0.48187 -0.47714 -0.47224 -0.46925 -0.46124 -0.45445 -0.40209 -0.39310 -0.38723 -0.38076 -0.37770 -0.36924 -0.36309 -0.35557 -0.35433 -0.32173 -0.31624 -0.31449 -0.31205 -0.30944 -0.26414 -0.26042 -0.22517 -0.20366</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.10402 -0.08449 -0.08065 -0.02186 -0.00763 -0.00222 0.05620 0.05728 0.06386 0.08739 0.08941 0.09165 0.09762 0.10192 0.12538 0.13027 0.13499 0.14391 0.15939 0.16477 0.17435 0.18687 0.19436 0.20034 0.21374 0.21714 0.22602 0.23375 0.24255 0.24826 0.26086 0.26723 0.26740 0.27463 0.28657 0.29038 0.30019 0.30304 0.32449 0.33000 0.33478 0.33966 0.34634 0.35228 0.37684 0.37894 0.39008 0.39677 0.41902 0.42465 0.43017 0.44247 0.46066 0.46465 0.46770 0.48086 0.51184 0.54739 0.56373 0.57340 0.58419 0.60441 0.60833 0.61120 0.61608 0.62857 0.63120 0.64046 0.64636 0.65228 0.67744 0.72506 0.76870 0.78273 0.80112 0.84681 0.87319 0.88359 0.89004 0.92112 0.94352 0.95735 0.99067 1.01437 1.01965 1.03843 1.05203 1.06796 1.07853 1.08688 1.10656 1.11987 1.20263 1.24286 1.25120 1.28853 1.31623 1.36012 1.37113 1.43548 1.45655 22.24703 22.48988 22.49577 22.53087 22.55578 22.60503 22.62441 22.68181 22.69651 22.77766 31.36252 31.44346 31.47959 31.49036 31.54799</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-14.09628 -14.06843 -14.04044 -14.02562 -14.02531 -9.97129 -9.97122 -9.96843 -9.95691 -9.95660 -9.94773 -9.94405 -9.94393 -9.94388 -9.94267 -1.03024 -0.89218 -0.86718 -0.86442 -0.83296 -0.75229 -0.75112 -0.69230 -0.67924 -0.62712 -0.61609 -0.57922 -0.51731 -0.48187 -0.47714 -0.47224 -0.46925 -0.46124 -0.45445 -0.40209 -0.39310 -0.38723 -0.38076 -0.37770 -0.36924 -0.36309 -0.35557 -0.35433 -0.32173 -0.31624 -0.31449 -0.31205 -0.30944 -0.26414 -0.26042 -0.22517 -0.20366 -0.10402 -0.08449 -0.08065 -0.02186 -0.00763 -0.00222 0.05620 0.05728 0.06386 0.08739 0.08941 0.09165 0.09762 0.10192 0.12538 0.13027 0.13499 0.14391 0.15939 0.16477 0.17435 0.18687 0.19436 0.20034 0.21374 0.21714 0.22602 0.23375 0.24255 0.24826 0.26086 0.26723 0.26740 0.27463 0.28657 0.29038 0.30019 0.30304 0.32449 0.33000 0.33478 0.33966 0.34634 0.35228 0.37684 0.37894 0.39008 0.39677 0.41902 0.42465 0.43017 0.44247 0.46066 0.46465 0.46770 0.48086 0.51184 0.54739 0.56373 0.57340 0.58419 0.60441 0.60833 0.61120 0.61608 0.62857 0.63120 0.64046 0.64636 0.65228 0.67744 0.72506 0.76870 0.78273 0.80112 0.84681 0.87319 0.88359 0.89004 0.92112 0.94352 0.95735 0.99067 1.01437 1.01965 1.03843 1.05203 1.06796 1.07853 1.08688 1.10656 1.11987 1.20263 1.24286 1.25120 1.28853 1.31623 1.36012 1.37113 1.43548 1.45655 22.24703 22.48988 22.49577 22.53087 22.55578 22.60503 22.62441 22.68181 22.69651 22.77766 31.36252 31.44346 31.47959 31.49036 31.54799</array>
                     <matrix cols="168"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            size="168">1   N  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.15923 0.83111 0.83665 0.64184 0.89026 1.16901 0.99762 0.04970 0.37450 0.11898 1.15964 0.83033 0.88146 0.81636 0.94368 0.94028 1.06451 0.06112 0.30122 0.15583 1.16007 0.82989 0.91886 0.83982 0.87733 0.82788 1.11763 0.00796 0.25293 0.15865 1.16038 0.82964 0.94904 0.75085 0.87477 1.02744 0.82985 0.19269 0.16085 0.21319 1.16038 0.82964 0.94910 0.75066 0.88819 1.01639 0.82745 0.18985 0.16308 0.21348 1.17431 0.81381 0.77347 0.30690 0.87357 0.95160 0.78811 -0.02066 -0.21785 0.19442 1.17433 0.81391 0.75402 0.58122 0.91569 0.95221 0.76816 0.15141 0.22059 0.21039 1.17434 0.81390 0.75434 0.57656 0.91772 0.94970 0.76839 0.15777 0.21437 0.21118 1.17425 0.81403 0.75911 0.33714 0.92824 0.90017 0.82923 -0.23173 -0.16055 0.19178 1.17425 0.81403 0.75899 0.33741 0.93176 0.89734 0.82898 -0.24430 -0.15179 0.19325 1.17432 0.81387 0.75083 0.61701 0.95565 0.90896 0.77038 0.23231 0.12618 0.21469 1.17419 0.81442 0.73703 0.68236 0.92766 0.92095 0.87012 0.18598 0.17228 0.14767 1.17422 0.81438 0.73989 0.67050 0.91561 0.95907 0.83616 0.17140 0.20655 0.10682 1.17453 0.81360 0.78434 0.30291 0.83675 0.92807 0.80607 0.23453 0.17918 0.20353 1.17453 0.81360 0.78426 0.30272 0.84476 0.92143 0.80480 0.22917 0.18307 0.20427 0.51241 0.20972 0.51269 0.21272 0.51309 0.19957 0.51355 0.25764 0.51412 0.24750 0.50778 0.20823 0.51080 0.23031 0.51663 0.25275 0.51435 0.25781</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.7071 -0.2002 0.1140</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7105</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.8804 -110.3385 -87.0810</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4163 -2.9095 -1.5019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.8862 -19.5719 3.6856 -0.4163 -2.9095 -1.5019</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">125.8872 6.2943 -1.6899 93.0615 -5.4842 -3.6988 -5.3817 2.1499 11.2718 -1.7398</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3432.4176 -1998.6916 -270.7628 45.5067 -27.2619 -5.7322 -6.7200 -1.3898 3.1999 -1229.6539 -668.3573 -302.6470 -19.0164 -33.6878 4.0884</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="N"
                                 id="a1"
                                 x3="3.825424"
                                 y3="0.218312"
                                 z3="-0.141988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.760284"
                                 y3="-0.57368"
                                 z3="0.168853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.498615"
                                 y3="0.453253"
                                 z3="-0.223589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.429111"
                                 y3="-3.239639"
                                 z3="1.205384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.70072"
                                 y3="3.294115"
                                 z3="-1.266229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.36002"
                                 y3="-0.312219"
                                 z3="0.076856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.225269"
                                 y3="0.901843"
                                 z3="-0.377789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.481714"
                                 y3="-1.37807"
                                 z3="0.48384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.634617"
                                 y3="1.034911"
                                 z3="-0.420216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.892016"
                                 y3="-1.238966"
                                 z3="0.439333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.480466"
                                 y3="-0.030644"
                                 z3="-0.013547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.36912"
                                 y3="-1.062982"
                                 z3="0.343904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.706913"
                                 y3="1.316179"
                                 z3="-0.553987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.732693"
                                 y3="-2.332316"
                                 z3="0.857712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.219703"
                                 y3="2.269232"
                                 z3="-0.882341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.419607"
                                 y3="1.726414"
                                 z3="-0.692056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.021509"
                                 y3="-2.307116"
                                 z3="0.832239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.567448"
                                 y3="0.079674"
                                 z3="-0.048736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.468284"
                                 y3="-1.010719"
                                 z3="0.315873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.01067"
                                 y3="-1.896074"
                                 z3="-0.287097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.022458"
                                 y3="-1.261843"
                                 z3="1.374063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.075339"
                                 y3="2.157587"
                                 z3="-0.875165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.355167"
                                 y3="1.005999"
                                 z3="-1.394387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.348563"
                                 y3="1.642448"
                                 z3="0.28557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.14049999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N5/c1-15(2)14-13-10-4-8(6-11)3-9(5-10)7-12/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,7,8,15,14,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2/rA:24NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1s2;;;s2;s6;s6;s7;s8;s9s10;s1;s1;s4s10;s5s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.233535 0.000000 1.349917 1.324287 0.000000 8.148688 5.925500 7.128629 0.000000 7.301714 6.076171 6.015869 7.023487 0.000000 3.512603 1.427433 2.291245 4.919439 4.917077 0.000000 4.114721 2.533457 2.764879 5.470184 3.555299 1.422396 0.000000 4.635896 2.402668 3.568832 3.559946 5.460406 1.417812 2.450749 0.000000 5.527775 3.802621 4.178589 4.912694 2.637483 2.457726 1.416252 2.822938 0.000000 5.928803 3.722238 4.751917 2.636700 4.910374 2.462096 2.833513 1.417843 2.444503 0.000000 6.312109 4.279266 5.006948 3.561372 3.559740 2.855839 2.467411 2.461292 1.419946 1.418244 0.000000 1.474249 2.660091 2.473824 8.142014 8.459282 4.087523 5.048741 4.863071 6.405458 6.264335 6.936160 0.000000 1.466996 3.574449 2.393821 9.489244 7.700165 4.684562 4.952690 5.937837 6.349174 7.145720 7.332423 2.565291 0.000000 7.107320 4.873824 6.024549 1.195454 6.014056 3.775632 4.274742 2.473311 3.765247 1.441247 2.473945 7.232631 8.405482 0.000000 6.426348 5.002744 5.098456 6.014060 1.195463 3.773449 2.470241 4.264958 1.442024 3.763198 2.472293 7.484645 6.999581 4.946229 0.000000 3.765173 2.798037 2.482473 6.563124 3.538899 2.179633 1.092953 3.439903 2.184471 3.926464 3.458042 4.944956 4.309100 5.367687 2.701262 0.000000 4.703807 2.572871 3.883998 3.552547 6.554047 2.166976 3.435565 1.093755 3.916620 2.189547 3.456031 4.589549 6.116197 2.711420 5.358620 4.334446 0.000000 7.394760 5.372052 6.080071 3.551027 3.544875 3.948970 3.457514 3.454042 2.187764 2.187258 1.093133 8.028010 8.381484 2.708534 2.702866 4.361448 4.364238 0.000000 2.102176 3.736561 3.354574 9.215365 9.368419 5.161337 6.046123 5.963694 7.428165 7.364873 8.015715 1.100763 2.598230 8.324435 8.443870 5.830691 5.664372 9.108587 0.000000 2.127440 2.649689 2.794581 7.706037 8.540464 3.996036 5.077375 4.587394 6.362206 5.983409 6.759401 1.104849 3.297659 6.853745 7.518087 5.116849 4.204799 7.835067 1.808886 0.000000 2.127931 2.653965 2.795737 7.711421 8.539849 3.999748 5.078750 4.592775 6.363727 5.987925 6.762347 1.104965 3.291208 6.858906 7.518272 5.116548 4.211869 7.837774 1.809210 1.778157 0.000000 2.088252 3.729515 2.411507 9.474994 6.881831 4.561785 4.507716 5.925749 5.837036 6.990980 6.964864 3.456082 1.100004 8.337349 6.296036 3.685623 6.295472 7.963223 3.660196 4.096606 4.093205 0.000000 2.128161 4.226381 3.136269 10.096920 8.375513 5.371569 5.673234 6.578807 7.057403 7.805387 8.023621 2.876565 1.105765 9.034920 7.696532 5.037064 6.696510 9.070938 2.646684 3.384641 3.818839 1.798251 0.000000 2.128597 4.219075 3.129797 10.086049 8.362239 5.361888 5.661814 6.569245 7.045001 7.794368 8.011392 2.877857 1.105903 9.024012 7.683457 5.025675 6.688466 9.058106 2.656040 3.826101 3.373170 1.798269 1.796487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8071864 0.3234258 0.2315873</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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5223 LenP2D= 17639.</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= 168 RedAO= T EigKep= 7.44D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-659.054406009591</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.049265525722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005140483869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.152802626980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103537101258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.181090181038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028287554057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.222738972018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041648790981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.225687832313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002948860294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227206237348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001518405036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227310197264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103959915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227317395424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007198160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227196477060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000120918364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227196343523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000133537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227196585679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227196700561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227196730205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227196731361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227196731482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227196731566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.227196731547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-659.227196732</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.570828942784e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.224289341172e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.062746204095e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105286 IEndB=      105286 NGot=   402653184 MDV=   301777593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777593 LenY=   301748928</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=  14196 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">3.03220382e+00 -7.87510020e-02 4.48317448e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007828135 0.005447074 -0.002309573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023365908 -0.015075818 0.056482800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054989184 0.020817976 -0.055968645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033902379 -0.064399285 -0.008790155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037679885 0.062927596 -0.005839884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014854422 0.000179414 0.005118957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009284212 0.012495844 0.003634102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009733389 -0.011838470 0.002794474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005776212 0.008216307 -0.000169829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005201231 -0.008707626 -0.000812500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021312092 -0.000337429 -0.004433652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002131597 0.005836141 0.007703424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003518282 -0.004128169 -0.004021480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028863840 0.055605603 0.007304576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032154759 -0.054483909 0.004727382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002179203 0.003268803 0.000451550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002218970 -0.003128807 0.000398614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003311236 -0.000072634 -0.000624119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005909098 0.001003567 0.000734421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003123124 -0.011107458 0.002542370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004390680 -0.000075301 0.002962360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002686533 0.000737258 -0.002522832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007341821 -0.005623903 -0.009882680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005897800 0.002443227 0.000520320</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064399285</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020913794</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260404178804</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260439492894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035314090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260451351053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011858159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260450409258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000941795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260451541723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001132465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260451529775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260451552614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260451555061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260451555800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260451555824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260451555828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-659.260451556</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.560388693101e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.195763919766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.049249775370e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105286 IEndB=      105286 NGot=   402653184 MDV=   301777593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777593 LenY=   301748928</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-14.095155 -14.093107 -14.037932 -14.027174 -14.027060 -9.972629 -9.972060 -9.969517 -9.959261 -9.959218 -9.959189 -9.953455 -9.949091 -9.942703 -9.942234 -1.008498 -0.878127 -0.850473 -0.847458 -0.816117 -0.744035 -0.738701 -0.698388 -0.678931 -0.619704 -0.606929 -0.570717 -0.520991 -0.478618 -0.471963 -0.467723 -0.459926 -0.459570 -0.439529 -0.400727 -0.396850 -0.389662 -0.378666 -0.372752 -0.366451 -0.359898 -0.344375 -0.341543 -0.314420 -0.312217 -0.310570 -0.308619 -0.303470 -0.273464 -0.252411 -0.217888 -0.212479 -0.111441 -0.099698 -0.064752 -0.030048 -0.016701 0.010666 0.047842 0.048980 0.059590 0.073748 0.077919 0.086700 0.096526 0.107313 0.118556 0.123227 0.127697 0.134499 0.136190 0.149679 0.163604 0.185393 0.188317 0.197601 0.198372 0.221840 0.229346 0.239173 0.239557 0.249952 0.260150 0.264416 0.265849 0.272851 0.277029 0.292033 0.293674 0.298619 0.321577 0.326399 0.336398 0.345451 0.345714 0.355419 0.367171 0.380708 0.388638 0.396188 0.397149 0.407460 0.426241 0.443142 0.454350 0.460944 0.466239 0.468555 0.507013 0.508515 0.527642 0.573037 0.590485 0.591041 0.597355 0.606560 0.617208 0.633815 0.637247 0.638508 0.649411 0.655269 0.681564 0.704068 0.730267 0.761831 0.833749 0.840507 0.850313 0.853344 0.877172 0.940004 0.947145 0.975852 0.999485 1.001437 1.025350 1.040143 1.043780 1.072681 1.073392 1.079531 1.101935 1.131277 1.176064 1.232052 1.262808 1.277629 1.321202 1.351570 1.406025 1.445536 1.493332 22.236578 22.479746 22.489644 22.523497 22.532317 22.594823 22.620265 22.673086 22.674407 22.747914 31.318845 31.465405 31.477304 31.481463 31.546374</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">22.047460 22.046942 22.045382 22.048116 22.048116 15.955090 15.955212 15.954963 15.947241 15.957409 15.947951 15.957360 15.953783 15.953390 15.953431 2.078467 1.961938 2.120669 2.219390 1.706949 1.753555 1.702399 1.505952 1.730871 1.576865 1.589752 1.661266 1.554430 1.444215 1.398044 1.352209 1.583691 1.134481 1.531420 1.298681 1.059125 1.013035 1.235747 1.363762 1.292345 1.457113 1.230109 1.849120 1.867117 1.369848 1.910869 1.644371 1.577554 1.425864 1.374882 1.992498 1.678987 1.769322 1.602138 1.877845 1.890514 1.899813 1.925826 1.599855 1.935147 1.402641 1.298252 1.460674 1.201067 1.691893 1.826134 0.965175 1.270461 0.988671 1.382636 1.414417 1.548043 0.698674 2.050554 1.971192 1.856791 1.668854 1.397930 1.620389 1.766749 1.404868 1.355185 1.697268 1.890051 1.295898 1.281216 1.342243 1.244686 1.333030 1.304251 2.373133 2.160320 1.659624 1.840995 1.384371 1.438359 2.644836 1.567348 2.284348 1.548580 2.134666 2.921346 1.540256 2.378048 1.506540 1.787783 1.598419 1.599748 2.034476 2.168505 2.519270 2.719422 2.929905 2.033759 1.963227 2.223282 2.387949 2.185734 1.899632 2.132653 2.094766 2.107561 2.148190 1.929994 2.166461 2.463711 3.032671 3.521390 3.139243 3.643551 2.916512 3.001309 2.965442 2.878229 3.229034 2.488002 2.757373 2.760333 2.989416 2.963926 2.551911 3.126431 2.886675 2.774490 2.738329 2.925135 2.921224 3.317276 3.689694 3.943786 2.977723 3.830259 4.117281 57.415632 57.394747 57.416393 57.409493 57.398024 57.406289 57.407969 57.390664 57.396033 57.380615 80.106345 80.060682 80.058358 80.057550 80.050730</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.560388693101D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3590.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T20:01:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.068897 -0.154422 0.008981 0.011291 0.011770 0.362330 -0.541923 -0.538282 0.458321 0.460081 -0.564219 -0.632657 -0.594598 -0.263497 -0.262622 0.277870 0.274589 0.287346 0.228816 0.238381 0.283991 0.258889 0.230621 0.227839</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="47">-9.97263 -9.97206 -9.96952 -9.95926 -9.95922 -9.95919 -9.95345 -9.94909 -9.94270 -9.94223 -1.00850 -0.87813 -0.85047 -0.84746 -0.81612 -0.74403 -0.73870 -0.69839 -0.67893 -0.61970 -0.60693 -0.57072 -0.52099 -0.47862 -0.47196 -0.46772 -0.45993 -0.45957 -0.43953 -0.40073 -0.39685 -0.38966 -0.37867 -0.37275 -0.36645 -0.35990 -0.34438 -0.34154 -0.31442 -0.31222 -0.31057 -0.30862 -0.30347 -0.27346 -0.25241 -0.21789 -0.21248</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.11144 -0.09970 -0.06475 -0.03005 -0.01670 0.01067 0.04784 0.04898 0.05959 0.07375 0.07792 0.08670 0.09653 0.10731 0.11856 0.12323 0.12770 0.13450 0.13619 0.14968 0.16360 0.18539 0.18832 0.19760 0.19837 0.22184 0.22935 0.23917 0.23956 0.24995 0.26015 0.26442 0.26585 0.27285 0.27703 0.29203 0.29367 0.29862 0.32158 0.32640 0.33640 0.34545 0.34571 0.35542 0.36717 0.38071 0.38864 0.39619 0.39715 0.40746 0.42624 0.44314 0.45435 0.46094 0.46624 0.46855 0.50701 0.50852 0.52764 0.57304 0.59048 0.59104 0.59735 0.60656 0.61721 0.63381 0.63725 0.63851 0.64941 0.65527 0.68156 0.70407 0.73027 0.76183 0.83375 0.84051 0.85031 0.85334 0.87717 0.94000 0.94714 0.97585 0.99949 1.00144 1.02535 1.04014 1.04378 1.07268 1.07339 1.07953 1.10194 1.13128 1.17606 1.23205 1.26281 1.27763 1.32120 1.35157 1.40602 1.44554 1.49333 22.23658 22.47975 22.48964 22.52350 22.53232 22.59482 22.62026 22.67309 22.67441 22.74791 31.31884 31.46540 31.47730 31.48146 31.54637</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-14.09515 -14.09311 -14.03793 -14.02717 -14.02706 -9.97263 -9.97206 -9.96952 -9.95926 -9.95922 -9.95919 -9.95345 -9.94909 -9.94270 -9.94223 -1.00850 -0.87813 -0.85047 -0.84746 -0.81612 -0.74403 -0.73870 -0.69839 -0.67893 -0.61970 -0.60693 -0.57072 -0.52099 -0.47862 -0.47196 -0.46772 -0.45993 -0.45957 -0.43953 -0.40073 -0.39685 -0.38966 -0.37867 -0.37275 -0.36645 -0.35990 -0.34438 -0.34154 -0.31442 -0.31222 -0.31057 -0.30862 -0.30347 -0.27346 -0.25241 -0.21789 -0.21248 -0.11144 -0.09970 -0.06475 -0.03005 -0.01670 0.01067 0.04784 0.04898 0.05959 0.07375 0.07792 0.08670 0.09653 0.10731 0.11856 0.12323 0.12770 0.13450 0.13619 0.14968 0.16360 0.18539 0.18832 0.19760 0.19837 0.22184 0.22935 0.23917 0.23956 0.24995 0.26015 0.26442 0.26585 0.27285 0.27703 0.29203 0.29367 0.29862 0.32158 0.32640 0.33640 0.34545 0.34571 0.35542 0.36717 0.38071 0.38864 0.39619 0.39715 0.40746 0.42624 0.44314 0.45435 0.46094 0.46624 0.46855 0.50701 0.50852 0.52764 0.57304 0.59048 0.59104 0.59735 0.60656 0.61721 0.63381 0.63725 0.63851 0.64941 0.65527 0.68156 0.70407 0.73027 0.76183 0.83375 0.84051 0.85031 0.85334 0.87717 0.94000 0.94714 0.97585 0.99949 1.00144 1.02535 1.04014 1.04378 1.07268 1.07339 1.07953 1.10194 1.13128 1.17606 1.23205 1.26281 1.27763 1.32120 1.35157 1.40602 1.44554 1.49333 22.23658 22.47975 22.48964 22.52350 22.53232 22.59482 22.62026 22.67309 22.67441 22.74791 31.31884 31.46540 31.47730 31.48146 31.54637</array>
                        <matrix cols="168"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               size="168">1   N  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="168">1.15928 0.83107 0.83978 0.65501 0.90621 0.99246 1.13775 0.03214 0.13105 0.35470 1.15986 0.83009 0.89037 0.85805 0.91280 1.03375 0.92835 0.07797 0.17090 0.30260 1.16008 0.82996 0.91587 0.85067 0.86099 1.07641 0.86663 -0.00862 0.20849 0.25714 1.16046 0.82961 0.95485 0.76859 0.89622 0.95859 0.84280 0.19620 0.18325 0.22124 1.16046 0.82961 0.95472 0.76805 0.85129 0.99926 0.84744 0.20811 0.17324 0.22026 1.17440 0.81402 0.77172 0.32982 0.85775 0.91702 0.80362 0.00354 -0.07427 0.17555 1.17435 0.81395 0.75139 0.60312 0.91826 0.92175 0.77461 0.08397 0.20180 0.21372 1.17438 0.81393 0.75427 0.60445 0.91031 0.92651 0.77079 0.11172 0.21581 0.21691 1.17431 0.81404 0.75613 0.38278 0.92990 0.87228 0.82598 -0.27476 -0.10041 0.17616 1.17430 0.81407 0.75663 0.37385 0.91765 0.88385 0.82888 -0.22485 -0.12551 0.17268 1.17438 0.81392 0.75139 0.62315 0.95479 0.87819 0.77389 0.22229 0.12845 0.20979 1.17425 0.81441 0.73889 0.68466 0.92910 0.81665 0.94633 0.19353 0.10068 0.21636 1.17425 0.81444 0.73919 0.68580 0.90550 0.84572 0.94166 0.15964 0.13996 0.19029 1.17459 0.81365 0.78650 0.33743 0.84394 0.88330 0.80405 0.22004 0.18310 0.20478 1.17459 0.81364 0.78620 0.34168 0.81410 0.90977 0.80687 0.24222 0.16330 0.20269 0.50824 0.19714 0.50905 0.21254 0.51027 0.20694 0.51127 0.26381 0.50489 0.23039 0.50487 0.23086 0.50711 0.22931 0.50962 0.25144 0.50959 0.25140</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.039443 -0.164752 -0.017626 -0.011798 -0.012441 0.226815 -0.456904 -0.499092 0.443569 0.428421 -0.530243 -0.614859 -0.596464 -0.251383 -0.255060 0.294611 0.278408 0.282785 0.224920 0.264725 0.264268 0.263584 0.238941 0.239017</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.55483791e+00 7.76624835e-02 -4.39905398e-02</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">9.0355 0.1974 -0.1118</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.0383</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.0106 -108.0712 -90.5991</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2654 -0.2606 7.7027</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.8830 -18.1776 -0.7055 -0.2654 -0.2606 7.7027</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">171.7064 4.3047 6.4981 93.4738 33.5966 -10.8611 7.3443 2.4372 4.4316 -38.1175</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3538.0812 -1893.4809 -314.6668 -177.9335 68.3510 -139.6893 406.5589 58.9424 290.1621 -1214.6909 -776.3934 -358.3920 192.2282 21.9896 -42.6104</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">-659.2604516</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.925E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.384E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.0390638,-13.5145704,-0.5244934,-0.1973528,-0.1937731,5.7267457</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9N5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.5548379 0.0776625 -0.0439905</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.82542373"
                        y3="0.2183119"
                        z3="-0.1419883">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017646 0.000033305 0.000105261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000097979 -0.000075766 0.000026352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000054930 0.000098087 -0.000071120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025359 -0.000060129 0.000014556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000025448 0.000065311 -0.000015446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009353 -0.000032001 0.000036827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000055465 -0.000011014 0.000004450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023251 -0.000001336 -0.000011200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014682 0.000002014 -0.000004226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005519 -0.000000700 -0.000019252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010278 0.000005977 0.000018834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009232 -0.000032425 -0.000071124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017607 -0.000021245 -0.000009618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019496 0.000062437 -0.000028735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000023537 -0.000060359 0.000010353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010003 0.000005589 -0.000003518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010604 -0.000002068 -0.000001578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007828 -0.000003882 -0.000006426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012432 0.000022329 0.000015194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010827 -0.000004680 0.000017745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001087 -0.000002347 -0.000009429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006490 0.000015047 0.000000802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012506 -0.000008794 -0.000005737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015104 0.000006650 0.000007037</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.76028384"
                        y3="-0.57368045"
                        z3="0.16885268"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.49861549"
                        y3="0.45325307"
                        z3="-0.2235894"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.42911106"
                        y3="-3.2396386"
                        z3="1.20538438"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.70071978"
                        y3="3.29411523"
                        z3="-1.26622889"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.36002002"
                        y3="-0.31221875"
                        z3="0.07685641"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.22526865"
                        y3="0.9018428"
                        z3="-0.37778916"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.48171443"
                        y3="-1.37806959"
                        z3="0.48383992"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.63461741"
                        y3="1.03491103"
                        z3="-0.42021613"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.89201561"
                        y3="-1.23896629"
                        z3="0.43933314"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48046591"
                        y3="-0.03064393"
                        z3="-0.01354712"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.36911986"
                        y3="-1.06298159"
                        z3="0.34390397"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.70691292"
                        y3="1.31617878"
                        z3="-0.55398706"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73269251"
                        y3="-2.33231554"
                        z3="0.85771249"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2197025"
                        y3="2.26923197"
                        z3="-0.88234142"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.41960745"
                        y3="1.72641399"
                        z3="-0.6920561"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.02150879"
                        y3="-2.30711621"
                        z3="0.83223923"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.56744832"
                        y3="0.0796738"
                        z3="-0.04873586"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.46828418"
                        y3="-1.01071926"
                        z3="0.3158733"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.01066963"
                        y3="-1.89607447"
                        z3="-0.28709666"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.02245833"
                        y3="-1.26184261"
                        z3="1.37406309"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.07533928"
                        y3="2.15758741"
                        z3="-0.87516527"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.35516724"
                        y3="1.00599917"
                        z3="-1.39438693"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.34856303"
                        y3="1.64244815"
                        z3="0.2855697"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.14049999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9N5/c1-15(2)14-13-10-4-8(6-11)3-9(5-10)7-12/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,7,8,15,14,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2/rA:24NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1s2;;;s2;s6;s6;s7;s8;s9s10;s1;s1;s4s10;s5s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000048820</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H9N5)]</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">#pfreq=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="N"
                        id="a1"
                        x3="3.82542"
                        y3="0.21831"
                        z3="-0.14199"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.76028"
                        y3="-0.57368"
                        z3="0.16885"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.49862"
                        y3="0.45325"
                        z3="-0.22359"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.42911"
                        y3="-3.23964"
                        z3="1.20538"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.70072"
                        y3="3.29412"
                        z3="-1.26623"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.36002"
                        y3="-0.31222"
                        z3="0.07686"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.22527"
                        y3="0.90184"
                        z3="-0.37779"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.48171"
                        y3="-1.37807"
                        z3="0.48384"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.63462"
                        y3="1.03491"
                        z3="-0.42022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.89202"
                        y3="-1.23897"
                        z3="0.43933"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48047"
                        y3="-0.03064"
                        z3="-0.01355"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.36912"
                        y3="-1.06298"
                        z3="0.3439"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.70691"
                        y3="1.31618"
                        z3="-0.55399"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73269"
                        y3="-2.33232"
                        z3="0.85771"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2197"
                        y3="2.26923"
                        z3="-0.88234"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.41961"
                        y3="1.72641"
                        z3="-0.69206"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.02151"
                        y3="-2.30712"
                        z3="0.83224"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.56745"
                        y3="0.07967"
                        z3="-0.04874"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.46828"
                        y3="-1.01072"
                        z3="0.31587"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.01067"
                        y3="-1.89607"
                        z3="-0.2871"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.02246"
                        y3="-1.26184"
                        z3="1.37406"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.07534"
                        y3="2.15759"
                        z3="-0.87517"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.35517"
                        y3="1.0060"
                        z3="-1.39439"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.34856"
                        y3="1.64245"
                        z3="0.28557"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.14049999999992</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/C10H9N5/c1-15(2)14-13-10-4-8(6-11)3-9(5-10)7-12/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,7,8,15,14,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2/rA:24NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1s2;;;s2;s6;s6;s7;s8;s9s10;s1;s1;s4s10;s5s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20837.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=000048820-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000048820</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000156 0.000046 0.017821 0.005003</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.185619e-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">831.2148115943</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.825424"
                                 y3="0.218312"
                                 z3="-0.141988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.760284"
                                 y3="-0.57368"
                                 z3="0.168853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.498615"
                                 y3="0.453253"
                                 z3="-0.223589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.429111"
                                 y3="-3.239639"
                                 z3="1.205384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.70072"
                                 y3="3.294115"
                                 z3="-1.266229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.36002"
                                 y3="-0.312219"
                                 z3="0.076856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.225269"
                                 y3="0.901843"
                                 z3="-0.377789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.481714"
                                 y3="-1.37807"
                                 z3="0.48384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.634617"
                                 y3="1.034911"
                                 z3="-0.420216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.892016"
                                 y3="-1.238966"
                                 z3="0.439333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.480466"
                                 y3="-0.030644"
                                 z3="-0.013547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.36912"
                                 y3="-1.062982"
                                 z3="0.343904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.706913"
                                 y3="1.316179"
                                 z3="-0.553987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.732693"
                                 y3="-2.332316"
                                 z3="0.857712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.219703"
                                 y3="2.269232"
                                 z3="-0.882341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.419607"
                                 y3="1.726414"
                                 z3="-0.692056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.021509"
                                 y3="-2.307116"
                                 z3="0.832239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.567448"
                                 y3="0.079674"
                                 z3="-0.048736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.468284"
                                 y3="-1.010719"
                                 z3="0.315873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.01067"
                                 y3="-1.896074"
                                 z3="-0.287097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.022458"
                                 y3="-1.261843"
                                 z3="1.374063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.075339"
                                 y3="2.157587"
                                 z3="-0.875165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.355167"
                                 y3="1.005999"
                                 z3="-1.394387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.348563"
                                 y3="1.642448"
                                 z3="0.28557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.14049999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N5/c1-15(2)14-13-10-4-8(6-11)3-9(5-10)7-12/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,7,8,15,14,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2/rA:24NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1s2;;;s2;s6;s6;s7;s8;s9s10;s1;s1;s4s10;s5s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.233535 0.000000 1.349918 1.324287 0.000000 8.148688 5.925500 7.128629 0.000000 7.301715 6.076171 6.015869 7.023487 0.000000 3.512603 1.427433 2.291245 4.919439 4.917078 0.000000 4.114721 2.533457 2.764879 5.470184 3.555299 1.422397 0.000000 4.635896 2.402668 3.568832 3.559946 5.460407 1.417812 2.450749 0.000000 5.527775 3.802620 4.178588 4.912694 2.637483 2.457726 1.416252 2.822938 0.000000 5.928804 3.722239 4.751917 2.636700 4.910373 2.462096 2.833513 1.417844 2.444503 0.000000 6.312109 4.279266 5.006947 3.561372 3.559740 2.855839 2.467411 2.461292 1.419946 1.418244 0.000000 1.474249 2.660091 2.473824 8.142014 8.459282 4.087523 5.048741 4.863070 6.405458 6.264336 6.936160 0.000000 1.466996 3.574449 2.393822 9.489244 7.700165 4.684562 4.952690 5.937837 6.349174 7.145720 7.332423 2.565291 0.000000 7.107320 4.873825 6.024549 1.195453 6.014056 3.775633 4.274742 2.473312 3.765247 1.441247 2.473945 7.232631 8.405483 0.000000 6.426349 5.002745 5.098456 6.014060 1.195463 3.773449 2.470241 4.264958 1.442024 3.763197 2.472292 7.484645 6.999581 4.946230 0.000000 3.765174 2.798037 2.482473 6.563124 3.538898 2.179633 1.092953 3.439903 2.184470 3.926464 3.458041 4.944957 4.309101 5.367687 2.701262 0.000000 4.703807 2.572871 3.883997 3.552547 6.554047 2.166975 3.435565 1.093754 3.916619 2.189547 3.456031 4.589549 6.116197 2.711421 5.358619 4.334446 0.000000 7.394760 5.372052 6.080070 3.551027 3.544875 3.948969 3.457513 3.454042 2.187764 2.187257 1.093132 8.028010 8.381484 2.708535 2.702865 4.361447 4.364237 0.000000 2.102176 3.736560 3.354574 9.215365 9.368419 5.161336 6.046123 5.963693 7.428165 7.364873 8.015715 1.100763 2.598229 8.324436 8.443870 5.830691 5.664372 9.108587 0.000000 2.127440 2.649689 2.794581 7.706037 8.540464 3.996036 5.077376 4.587394 6.362206 5.983410 6.759401 1.104849 3.297659 6.853746 7.518087 5.116849 4.204799 7.835067 1.808885 0.000000 2.127931 2.653965 2.795737 7.711421 8.539849 3.999748 5.078751 4.592774 6.363726 5.987925 6.762347 1.104965 3.291208 6.858906 7.518273 5.116548 4.211869 7.837774 1.809210 1.778156 0.000000 2.088251 3.729514 2.411507 9.474994 6.881831 4.561785 4.507716 5.925749 5.837035 6.990980 6.964863 3.456082 1.100004 8.337349 6.296036 3.685623 6.295472 7.963222 3.660195 4.096605 4.093205 0.000000 2.128161 4.226380 3.136269 10.096920 8.375513 5.371569 5.673234 6.578807 7.057402 7.805386 8.023621 2.876565 1.105765 9.034920 7.696532 5.037065 6.696509 9.070938 2.646684 3.384640 3.818840 1.798251 0.000000 2.128596 4.219075 3.129797 10.086049 8.362239 5.361888 5.661815 6.569244 7.045001 7.794368 8.011392 2.877857 1.105903 9.024012 7.683458 5.025675 6.688466 9.058105 2.656040 3.826100 3.373170 1.798270 1.796487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9N5</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="N"
                                 id="a1"
                                 x3="3.590234"
                                 y3="-0.114657"
                                 z3="-0.003051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.444216"
                                 y3="-0.733757"
                                 z3="-0.001577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.298681"
                                 y3="0.277987"
                                 z3="-0.002594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.027651"
                                 y3="-3.007566"
                                 z3="0.002419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.537473"
                                 y3="3.856014"
                                 z3="0.001099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.082778"
                                 y3="-0.304746"
                                 z3="-0.00182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.356804"
                                 y3="1.048021"
                                 z3="-0.001104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.87902"
                                 y3="-1.346444"
                                 z3="-0.001425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.742371"
                                 y3="1.341233"
                                 z3="-0.000361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.264836"
                                 y3="-1.046784"
                                 z3="-0.000501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.708216"
                                 y3="0.300372"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.98034"
                                 y3="-1.536348"
                                 z3="0.001526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.594996"
                                 y3="0.954217"
                                 z3="0.003354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.228852"
                                 y3="-2.118169"
                                 z3="0.000848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.179383"
                                 y3="2.715443"
                                 z3="0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.38097"
                                 y3="1.854393"
                                 z3="-0.00089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.530411"
                                 y3="-2.383154"
                                 z3="-0.00146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.775974"
                                 y3="0.534531"
                                 z3="0.000806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.079345"
                                 y3="-1.598465"
                                 z3="-0.001122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.567109"
                                 y3="-2.050672"
                                 z3="-0.884703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.571328"
                                 y3="-2.044435"
                                 z3="0.893437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.066032"
                                 y3="1.918668"
                                 z3="-0.002894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.244204"
                                 y3="0.889246"
                                 z3="-0.889408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.229557"
                                 y3="0.892974"
                                 z3="0.907016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.14049999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9N5/c1-15(2)14-13-10-4-8(6-11)3-9(5-10)7-12/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,7,8,15,14,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2/rA:24NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1s2;;;s2;s6;s6;s7;s8;s9s10;s1;s1;s4s10;s5s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8071863 0.3234257 0.2315872</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= 5886 NPrTT= 30723 LenC2= 5223 LenP2D= 17639.</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= 168 RedAO= T EigKep= 7.44D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-659.081570712097</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.008697346882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.072873365215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.197783464263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189086117381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.203805622544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006022158280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.254647708549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050842086005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.258884737404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004237028855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260360124632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001475387228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260520652264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160527632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260552234860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031582596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260554450263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002215403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260470321812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000084128451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260470036385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000285427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260470425564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000389179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260470441017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260470457831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260470459052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260470459291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260470459312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.260470459318</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">-659.260470459</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.560387376662e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.195763546545e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.049249526825e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103289188.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105562 IEndB=      105562 NGot=   939524096 MDV=   838648229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648229 LenY=   838619564</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523684 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=103190906.</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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 8.04D-15 1.33D-09 XBig12= 8.59D+02 2.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 8.04D-15 1.33D-09 XBig12= 3.25D+02 3.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 8.04D-15 1.33D-09 XBig12= 1.38D+00 1.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 8.04D-15 1.33D-09 XBig12= 7.23D-04 3.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 8.04D-15 1.33D-09 XBig12= 1.30D-07 5.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 8.04D-15 1.33D-09 XBig12= 2.23D-11 4.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.04D-15 1.33D-09 XBig12= 4.26D-15 6.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 365 with 75 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 166.62 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">257.891 4.900 177.964 0.004 -0.003 64.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">511.180 30.161 376.406 -0.153 -0.024 96.301</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">PT987.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T20:06:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-14.09515 -14.09311 -14.03793 -14.02718 -14.02706 -9.97264 -9.97207 -9.96953 -9.95926 -9.95922 -9.95919 -9.95345 -9.94910 -9.94271 -9.94224 -1.00850 -0.87813 -0.85047 -0.84746 -0.81612 -0.74404 -0.73870 -0.69839 -0.67893 -0.61971 -0.60693 -0.57072 -0.52099 -0.47862 -0.47196 -0.46773 -0.45993 -0.45957 -0.43953 -0.40073 -0.39686 -0.38967 -0.37867 -0.37275 -0.36645 -0.35990 -0.34438 -0.34154 -0.31442 -0.31222 -0.31057 -0.30862 -0.30347 -0.27347 -0.25241 -0.21789 -0.21248</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.11144 -0.09970 -0.06475 -0.03005 -0.01670 0.01066 0.04783 0.04898 0.05958 0.07375 0.07792 0.08670 0.09652 0.10730 0.11855 0.12322 0.12769 0.13449 0.13619 0.14967 0.16357 0.18540 0.18829 0.19756 0.19837 0.22183 0.22932 0.23916 0.23949 0.24994 0.26014 0.26441 0.26584 0.27284 0.27701 0.29199 0.29359 0.29859 0.32156 0.32641 0.33640 0.34546 0.34568 0.35539 0.36717 0.38069 0.38859 0.39612 0.39710 0.40746 0.42625 0.44312 0.45434 0.46095 0.46622 0.46855 0.50701 0.50855 0.52765 0.57304 0.59050 0.59104 0.59739 0.60658 0.61724 0.63383 0.63726 0.63851 0.64942 0.65524 0.68155 0.70410 0.73028 0.76184 0.83375 0.84051 0.85031 0.85334 0.87717 0.94000 0.94713 0.97584 0.99949 1.00143 1.02533 1.04011 1.04374 1.07262 1.07339 1.07952 1.10194 1.13130 1.17607 1.23204 1.26280 1.27762 1.32119 1.35157 1.40602 1.44556 1.49333 22.23657 22.47975 22.48964 22.52349 22.53232 22.59482 22.62026 22.67308 22.67440 22.74791 31.31885 31.46540 31.47730 31.48146 31.54638</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">N N N N N C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.039475 -0.164650 -0.017576 -0.011774 -0.012457 0.226617 -0.456839 -0.498976 0.443485 0.428385 -0.530221 -0.614840 -0.596492 -0.251418 -0.255031 0.294612 0.278396 0.282789 0.224917 0.264715 0.264267 0.263594 0.238947 0.239023</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.039475 -0.164650 -0.017576 -0.011774 -0.012457 0.226617 -0.162227 -0.220580 0.443485 0.428385 -0.247432 0.139059 0.145072 -0.251418 -0.255031</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.54309062e+00 -3.02188070e-01 2.76973158e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.57890906e+02 4.90007057e+00 1.77963877e+02 3.82488382e-03 -3.19782508e-03 6.39998829e+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">-0.0005 0.0007 0.0007 3.0804 4.4670 6.7197 24.3467 67.9954 74.8832</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">24.2941 67.9944 74.8823 97.0681 107.3374 122.8599 148.4439 163.4745 171.2431 212.3944 251.0829 301.5521 316.2287 374.6596 397.4707 429.5029 443.5007 449.0169 451.4603 514.8695 532.1098 634.7866 635.9493 640.5842 692.2655 696.0461 851.7852 911.4712 926.4096 932.2953 940.6285 975.7686 991.3377 1038.3873 1073.5962 1082.6054 1128.7289 1138.6579 1153.2169 1269.2429 1271.6489 1292.5287 1334.9668 1346.0831 1382.8390 1418.2976 1419.3054 1431.0800 1442.2449 1444.5287 1468.1084 1479.5509 1490.5350 1577.4259 1595.4151 2184.1300 2186.4629 2978.4216 2991.5695 3057.1680 3071.2309 3124.2428 3128.6551 3172.4573 3176.3891 3178.5360</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">3.1022 4.6986 5.5651 1.3411 11.8522 2.3470 1.5601 5.3391 5.9062 2.1236 4.3261 4.7126 4.3325 5.8635 7.0479 3.4731 9.9504 7.4040 7.8361 10.0016 6.5794 5.7322 5.6614 6.5492 6.5786 1.9497 4.5233 1.5166 7.3797 1.6571 1.4426 5.6084 5.1129 1.4638 2.1645 1.2477 1.3543 1.7059 1.4821 4.5763 1.7490 2.7968 7.4713 3.3879 7.5015 3.5889 1.1589 3.0942 1.0440 1.3210 1.0448 1.0681 1.1736 5.8154 6.2517 12.6357 12.6308 1.0354 1.0338 1.1020 1.0999 1.1010 1.0991 1.0928 1.0929 1.0938</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0011 0.0128 0.0184 0.0074 0.0805 0.0209 0.0203 0.0841 0.1020 0.0564 0.1607 0.2525 0.2553 0.4849 0.6560 0.3775 1.1531 0.8795 0.9410 1.5621 1.0976 1.3609 1.3490 1.5834 1.8575 0.5566 1.9336 0.7423 3.7316 0.8486 0.7520 3.1462 2.9605 0.9299 1.4699 0.8616 1.0166 1.3031 1.1613 4.3437 1.6664 2.7529 7.8449 3.6168 8.4516 4.2534 1.3754 3.7335 1.2794 1.6241 1.3268 1.3776 1.5362 8.5257 9.3755 35.5145 35.5767 5.4114 5.4513 6.0684 6.1128 6.3317 6.3389 6.4803 6.4965 6.5106</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.0031 0.0366 0.2246 2.2935 5.8254 7.6445 2.3661 0.0012 2.7808 4.9545 0.4068 0.0542 0.9117 0.0151 1.2353 5.7049 2.9912 0.4665 0.5184 0.0429 17.4070 4.3555 0.0278 0.0030 5.2764 19.9512 24.5582 19.1078 11.4015 37.3190 10.7959 1.8351 12.1190 16.4899 93.3823 0.1042 0.4591 4.6019 6.2264 0.8797 5.9136 4.1320 223.0141 308.2341 36.9493 62.7031 28.0022 7.6521 20.6855 28.1831 13.8858 16.9648 78.9459 82.3793 23.8754 31.1061 16.8518 67.1742 44.8073 27.7153 15.1467 7.3029 12.9117 0.0429 1.0273 0.0537</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.26 0.00 0.00 -0.27 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.33 0.05 -0.16 0.33 -0.05 0.16 0.33 0.00 0.00 -0.43 -0.05 -0.17 -0.30 0.05 0.18 -0.30 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.21 0.00 0.00 0.19 0.00 0.00 -0.20 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 -0.19 0.00 0.00 0.09 0.00 0.00 0.41 0.16 -0.09 0.19 -0.16 0.09 0.19 0.00 0.00 -0.09 0.21 -0.10 0.30 -0.22 0.10 0.30 -0.03 0.10 0.00 0.00 -0.11 0.00 -0.07 -0.04 0.00 -0.19 0.09 0.00 0.30 0.01 0.00 -0.01 -0.13 0.00 0.03 -0.12 0.00 -0.04 -0.10 0.00 0.04 -0.07 0.00 -0.04 -0.05 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                             units="nonsi:hartree">-659.127961</scalar>
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               </property>
               <property>
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                        <array dataType="xsd:double" id="a1.24" size="3">0.000050852 -0.000030768 0.000138608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000130425 -0.000092648 0.000012179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000057719 0.000115302 -0.000072301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000026883 -0.000053895 0.000007659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000020592 0.000063059 -0.000017922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000020806 -0.000022142 0.000064691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000155692 -0.000068321 0.000009258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001131 0.000001673 -0.000003437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007012 0.000015169 -0.000011056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000075471 0.000042966 -0.000010420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007235 0.000027704 0.000019554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000008303 -0.000013697 -0.000081698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000059197 -0.000061943 -0.000014801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000023139 0.000056515 -0.000022750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000023172 -0.000063745 0.000008458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000013699 0.000012166 -0.000014816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000002798 -0.000008569 -0.000001392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000004922 -0.000012764 -0.000006836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000005621 0.000024827 0.000012578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000005944 0.000007464 0.000014101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000014398 0.000002676 -0.000007059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000008865 0.000020964 -0.000001661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000013322 0.000006793 -0.000025892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000014167 0.000031214 0.000004954</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.760284"
                        y3="-0.57368"
                        z3="0.168853"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.498615"
                        y3="0.453253"
                        z3="-0.223589"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.429111"
                        y3="-3.239639"
                        z3="1.205384"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.70072"
                        y3="3.294115"
                        z3="-1.266229"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.36002"
                        y3="-0.312219"
                        z3="0.076856"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.225269"
                        y3="0.901843"
                        z3="-0.377789"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.481714"
                        y3="-1.37807"
                        z3="0.48384"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.634617"
                        y3="1.034911"
                        z3="-0.420216"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.892016"
                        y3="-1.238966"
                        z3="0.439333"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.480466"
                        y3="-0.030644"
                        z3="-0.013547"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.36912"
                        y3="-1.062982"
                        z3="0.343904"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.706913"
                        y3="1.316179"
                        z3="-0.553987"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.732693"
                        y3="-2.332316"
                        z3="0.857712"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.219703"
                        y3="2.269232"
                        z3="-0.882341"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.419607"
                        y3="1.726414"
                        z3="-0.692056"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.021509"
                        y3="-2.307116"
                        z3="0.832239"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.567448"
                        y3="0.079674"
                        z3="-0.048736"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.468284"
                        y3="-1.010719"
                        z3="0.315873"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.01067"
                        y3="-1.896074"
                        z3="-0.287097"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.022458"
                        y3="-1.261843"
                        z3="1.374063"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.075339"
                        y3="2.157587"
                        z3="-0.875165"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.355167"
                        y3="1.005999"
                        z3="-1.394387"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.348563"
                        y3="1.642448"
                        z3="0.28557"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.14049999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9N5/c1-15(2)14-13-10-4-8(6-11)3-9(5-10)7-12/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,11,7,8,15,14,9,10,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2/rA:24NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1s2;;;s2;s6;s6;s7;s8;s9s10;s1;s1;s4s10;s5s9;s7;s8;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
