<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208042</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.04671"
                        y3="-0.06259"
                        z3="-1.30396"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.88301"
                        y3="1.93923"
                        z3="0.60456"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.56079"
                        y3="2.01219"
                        z3="-0.54126"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.81984"
                        y3="-0.11248"
                        z3="0.60623"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.35155"
                        y3="1.95432"
                        z3="0.0516"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.51195"
                        y3="-1.09967"
                        z3="-0.28078"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.58415"
                        y3="-2.17632"
                        z3="0.32265"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.35046"
                        y3="-0.8047"
                        z3="0.28999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.09556"
                        y3="-0.83993"
                        z3="0.83662"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.53494"
                        y3="-0.11176"
                        z3="-0.08661"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.86145"
                        y3="1.30634"
                        z3="0.41334"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.61317"
                        y3="1.32532"
                        z3="-0.23011"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.79817"
                        y3="-1.20267"
                        z3="-0.48145"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.90174"
                        y3="-2.32193"
                        z3="-0.0258"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.8759"
                        y3="-1.76544"
                        z3="1.42241"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.75012"
                        y3="-0.19205"
                        z3="1.46939"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.16892"
                        y3="-1.84543"
                        z3="-1.13089"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.76046"
                        y3="-1.71102"
                        z3="-0.27991"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.30142"
                        y3="2.98136"
                        z3="-0.04348"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.46091"
                        y3="-0.90787"
                        z3="-0.55567"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.40642"
                        y3="-3.27982"
                        z3="-0.09486"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.37176"
                        y3="0.6991"
                        z3="-0.76809"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 8 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.09989999999993</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/C7H8N4O3/c12-2-1-11-5-4(8-3-9-5)6(13)10-7(11)14/h3,8,10,12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,10,8,12,11,6,7,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:22OO1O1NNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;s4s7;s4;s6s8;s2s4s5;s3s5s10;s1s9;s6s7;s9;s9;s13;s13;s5;s6;s14;s1;/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-27382.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=000208042.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208042</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">13 22 11 12 8 9 11 11 12 19 10 14 20 8 14 10 13 15 16 12 17 18 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4276 0.9864 1.2168 1.211 1.396 1.4865 1.4325 1.422 1.4376 1.0326 1.4029 1.3897 1.0064 1.3918 1.3706 1.423 1.5371 1.1171 1.1174 1.4463 1.1095 1.1068 1.0849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">13 8 8 9 11 11 12 10 10 14 8 4 4 7 4 4 4 13 13 15 6 6 8 2 2 4 3 3 5 1 1 1 9 9 17 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">22 9 11 11 12 19 19 14 20 20 14 7 10 10 13 15 16 15 16 16 8 12 12 4 5 5 5 10 10 9 17 18 17 18 18 7 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">111.1644 120.7903 119.0117 118.7275 126.8034 115.7991 117.3692 106.747 124.0733 129.1795 105.0782 128.6188 121.0836 110.2643 112.0165 108.5397 107.8632 110.1226 110.7723 107.3735 105.8664 130.4113 123.7182 121.2233 121.2719 117.4395 119.268 129.1502 111.5818 112.655 102.9529 108.6831 112.2983 110.4672 109.4882 112.0436 124.097 123.8594</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">22 22 22 9 9 11 11 8 8 8 11 11 11 8 8 9 9 12 12 19 19 11 11 19 19 14 14 20 20 10 10 20 20 14 14 8 8 4 4 7 7 4 4 4 15 15 15 16 16 16 6 6 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">13 13 13 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 8 8 14 14 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">9 17 18 7 10 7 10 13 15 16 13 15 16 2 5 2 5 2 4 2 4 3 10 3 10 8 12 8 12 7 21 7 21 4 10 6 21 6 12 6 12 1 17 18 1 17 18 1 17 18 3 5 3 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">42.3001 163.4908 -80.4601 9.8378 -172.4755 175.8287 -6.4846 81.3365 -40.4674 -156.5061 -84.6935 153.5027 37.464 -175.8543 7.048 -9.5722 173.33 178.5148 -4.3889 0.5137 177.61 -179.1908 0.7796 -1.2174 178.753 -0.151 179.1118 -179.9795 -0.7167 0.014 -179.9205 179.8307 -0.1038 177.6602 -0.2281 0.1318 -179.9335 -177.8339 2.8409 0.2396 -179.0856 56.2683 -59.4337 178.0233 177.1605 61.4585 -61.0845 -64.2129 -179.9149 57.5421 0.9366 -179.0301 -179.9159 0.1174</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4729 LenP2D= 16588.</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= 156 RedAO= T EigKep= 1.63D-03 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 10 out of a maximum of 125</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="60">0.00112 0.00434 0.00938 0.01167 0.01288 0.01349 0.01379 0.01634 0.01672 0.01742 0.01761 0.01860 0.01919 0.03167 0.03762 0.04813 0.05273 0.05506 0.06171 0.09415 0.11981 0.13159 0.14231 0.15909 0.15999 0.16002 0.18350 0.22073 0.22854 0.22910 0.23784 0.24296 0.25057 0.25142 0.25746 0.26507 0.27873 0.29834 0.31880 0.31979 0.32630 0.32955 0.34534 0.35404 0.35633 0.37520 0.38305 0.39482 0.41565 0.41984 0.42817 0.44597 0.45087 0.46165 0.46651 0.48515 0.49937 0.51920 0.81048 0.98076</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.35407376D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00168294 0.00000564 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000422 0.00000122 0.00000122</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">2.76096 1.88155 2.39589 2.38953 2.62618 2.80260 2.66297 2.66962 2.70421 1.93713 2.64082 2.61628 1.92798 2.62800 2.56600 2.65573 2.91584 2.08449 2.08674 2.72805 2.08515 2.10172 2.05387 1.91182 2.12374 2.08529 2.07372 2.25894 1.99589 2.02799 1.86943 2.18126 2.23249 1.81702 2.20778 2.12843 1.94692 1.97241 1.87852 1.86341 1.91617 1.91972 1.91207 1.83169 2.29418 2.15731 2.13977 2.12213 2.02119 2.13434 2.23444 1.91440 1.97758 1.84957 1.93880 1.93029 1.87439 1.89226 1.95972 2.15133 2.17214 0.54237 2.66207 -1.56941 0.01232 3.14116 3.12197 -0.03238 1.63423 -0.48449 -2.53613 -1.47562 2.68884 0.63720 -3.11125 0.04472 -0.00069 -3.12790 3.11956 -0.03626 0.00840 3.13577 -3.13024 0.01052 -0.01955 3.12122 0.00026 -3.13757 -3.13569 0.00966 0.00206 -3.13904 3.13780 -0.00330 3.13357 0.00361 -0.00345 3.13764 -3.13302 0.00519 -0.00245 3.13576 0.94514 -1.12859 3.09287 3.04246 0.96874 -1.09299 -1.13545 3.07401 1.01228 0.00088 -3.13983 -3.13635 0.00613</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">0.00023 0.00008 0.00018 0.00046 -0.00011 -0.00003 0.00006 -0.00015 0.00004 0.00005 0.00017 -0.00003 -0.00004 0.00016 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00009 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00007 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00009 0.00006 0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00006 -0.00002 -0.00003 0.00000 0.00003 -0.00016 0.00017 -0.00001 -0.00007 0.00004 -0.00003 0.00002 0.00008 -0.00004 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 -0.00005 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00000 0.00007 0.00001 0.00003 -0.00003 -0.00008 -0.00002 -0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00006 0.00006 -0.00001 -0.00001 -0.00015 -0.00002 -0.00008 0.00005 -0.00008 -0.00013 0.00017 0.00004 0.00000 0.00000 0.00004 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">-0.00007 -0.00006 -0.00022 -0.00021 0.00005 0.00015 0.00021 0.00011 0.00023 0.00002 -0.00004 -0.00007 0.00012 -0.00018 0.00003 -0.00007 -0.00017 -0.00007 -0.00002 0.00004 0.00005 -0.00002 -0.00001 0.00026 -0.00005 0.00004 -0.00004 0.00027 -0.00014 -0.00012 -0.00011 0.00003 0.00008 0.00003 0.00009 -0.00002 -0.00006 0.00007 0.00024 0.00000 -0.00008 0.00014 -0.00037 0.00011 -0.00034 0.00022 0.00002 0.00018 -0.00021 0.00029 0.00001 -0.00030 0.00017 0.00051 -0.00005 -0.00016 -0.00028 -0.00019 0.00002 0.00003 -0.00005 -0.00142 -0.00118 -0.00114 -0.00009 0.00094 -0.00120 -0.00017 -0.00126 -0.00136 -0.00105 -0.00016 -0.00026 0.00005 0.00013 -0.00024 -0.00095 -0.00132 0.00041 0.00078 -0.00028 0.00009 -0.00001 -0.00077 0.00069 -0.00007 -0.00007 0.00039 -0.00047 -0.00001 -0.00136 -0.00004 -0.00095 0.00037 -0.00127 -0.00221 0.00217 0.00083 0.00055 0.00014 0.00144 0.00103 0.00078 0.00014 0.00063 0.00107 0.00042 0.00092 0.00065 0.00000 0.00049 -0.00107 -0.00025 -0.00054 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">0.00031 0.00019 0.00042 0.00055 -0.00022 0.00000 -0.00002 -0.00044 0.00008 0.00008 0.00038 -0.00004 -0.00009 0.00036 -0.00003 -0.00007 -0.00005 0.00000 0.00003 -0.00020 0.00002 0.00008 0.00004 -0.00058 0.00020 -0.00027 0.00007 -0.00007 0.00009 -0.00010 0.00014 -0.00001 -0.00013 -0.00011 -0.00036 0.00018 0.00018 0.00028 -0.00056 -0.00019 0.00014 -0.00011 0.00044 -0.00025 0.00031 -0.00006 -0.00004 -0.00014 0.00018 -0.00058 0.00062 -0.00004 -0.00004 0.00018 -0.00044 0.00003 0.00050 -0.00027 0.00003 -0.00001 -0.00003 -0.00701 -0.00687 -0.00731 0.00049 -0.00006 0.00011 -0.00044 -0.00057 -0.00054 -0.00067 -0.00019 -0.00015 -0.00028 0.00248 0.00180 0.00211 0.00143 -0.00373 -0.00305 -0.00075 -0.00007 0.00153 0.00241 -0.00150 -0.00062 0.00227 0.00145 0.00072 -0.00010 -0.00257 -0.00068 -0.00096 0.00093 -0.00066 -0.00016 0.00168 -0.00023 -0.00086 -0.00012 -0.00133 -0.00060 0.00379 0.00356 0.00357 0.00336 0.00313 0.00314 0.00392 0.00370 0.00371 0.00120 0.00025 0.00025 -0.00070</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">0.00024 0.00013 0.00020 0.00034 -0.00017 0.00015 0.00019 -0.00034 0.00032 0.00010 0.00034 -0.00011 0.00002 0.00018 0.00000 -0.00014 -0.00022 -0.00007 0.00001 -0.00016 0.00007 0.00007 0.00003 -0.00033 0.00016 -0.00023 0.00003 0.00020 -0.00005 -0.00021 0.00004 0.00002 -0.00004 -0.00008 -0.00028 0.00016 0.00012 0.00034 -0.00032 -0.00020 0.00006 0.00003 0.00007 -0.00013 -0.00003 0.00017 -0.00001 0.00005 -0.00002 -0.00030 0.00063 -0.00033 0.00013 0.00069 -0.00048 -0.00013 0.00022 -0.00046 0.00005 0.00002 -0.00008 -0.00843 -0.00804 -0.00845 0.00040 0.00089 -0.00109 -0.00061 -0.00184 -0.00190 -0.00172 -0.00035 -0.00041 -0.00023 0.00262 0.00156 0.00117 0.00011 -0.00332 -0.00227 -0.00102 0.00002 0.00152 0.00164 -0.00081 -0.00069 0.00219 0.00183 0.00025 -0.00011 -0.00393 -0.00072 -0.00190 0.00131 -0.00193 -0.00238 0.00385 0.00060 -0.00031 0.00001 0.00011 0.00043 0.00457 0.00370 0.00420 0.00442 0.00355 0.00405 0.00457 0.00370 0.00420 0.00013 0.00000 -0.00029 -0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">2.76120 1.88168 2.39609 2.38987 2.62601 2.80275 2.66316 2.66928 2.70453 1.93724 2.64116 2.61617 1.92800 2.62818 2.56600 2.65559 2.91562 2.08442 2.08675 2.72789 2.08521 2.10178 2.05390 1.91150 2.12390 2.08506 2.07375 2.25915 1.99584 2.02777 1.86946 2.18127 2.23244 1.81694 2.20750 2.12858 1.94704 1.97276 1.87820 1.86321 1.91622 1.91975 1.91214 1.83155 2.29415 2.15747 2.13976 2.12218 2.02116 2.13404 2.23508 1.91407 1.97771 1.85025 1.93832 1.93016 1.87461 1.89180 1.95977 2.15135 2.17206 0.53395 2.65402 -1.57786 0.01272 -3.14113 3.12088 -0.03298 1.63240 -0.48640 -2.53785 -1.47597 2.68843 0.63697 -3.10864 0.04628 0.00048 -3.12779 3.11624 -0.03853 0.00737 3.13579 -3.12872 0.01217 -0.02035 3.12053 0.00246 -3.13574 -3.13545 0.00954 -0.00186 -3.13976 3.13590 -0.00199 3.13164 0.00124 0.00040 3.13824 -3.13333 0.00520 -0.00234 3.13620 0.94971 -1.12489 3.09707 3.04689 0.97229 -1.08894 -1.13088 3.07771 1.01648 0.00101 -3.13982 -3.13664 0.00571</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">0.000456 0.000075 0.007852 0.001682</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">-2.676694e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">13 22 11 12 8 9 11 11 12 19 10 14 20 8 14 10 13 15 16 12 17 18 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.461 0.9957 1.2678 1.2645 1.3897 1.4831 1.4092 1.4127 1.431 1.0251 1.3975 1.3845 1.0202 1.3907 1.3579 1.4054 1.543 1.1031 1.1043 1.4436 1.1034 1.1122 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">13 8 8 9 11 11 12 10 10 14 8 4 4 7 4 4 4 13 13 15 6 6 8 2 2 4 3 3 5 1 1 1 9 9 17 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">22 9 11 11 12 19 19 14 20 20 14 7 10 10 13 15 16 15 16 16 8 12 12 4 5 5 5 10 10 9 17 18 17 18 18 7 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">109.5392 121.6815 119.4782 118.8156 129.4279 114.3561 116.1952 107.1103 124.9768 127.912 104.1075 126.4964 121.9499 111.5503 113.0109 107.6315 106.7655 109.7882 109.9916 109.5536 104.9479 131.447 123.6047 122.6 121.5893 115.8055 122.2884 128.0243 109.6873 113.307 105.9724 111.0852 110.5974 107.3945 108.4187 112.2836 123.2622 124.4542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">22 22 22 9 9 11 11 8 8 8 11 11 11 8 8 9 9 12 12 19 19 11 11 19 19 14 14 20 20 10 10 20 20 14 14 8 8 4 4 7 7 4 4 4 15 15 15 16 16 16 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">13 13 13 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 8 8 14 14 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">9 17 18 7 10 7 10 13 15 16 13 15 16 2 5 2 5 2 4 2 4 3 10 3 10 8 12 8 12 7 21 7 21 4 10 6 21 6 12 6 12 1 17 18 1 17 18 1 17 18 3 5 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">31.0756 152.5252 -89.9204 0.7061 -180.0246 178.8757 -1.855 93.6346 -27.7595 -145.3096 -84.5468 154.0592 36.509 -178.2617 2.5622 -0.0394 -179.2155 178.7373 -2.0775 0.4811 179.6663 -179.3496 0.603 -1.12 178.8327 0.0151 -179.7696 -179.662 0.5533 0.1182 -179.8536 179.7828 -0.1889 179.5404 0.207 -0.1976 179.7738 -179.5088 0.2975 -0.1403 179.666 54.1525 -64.6632 177.2085 174.3203 55.5045 -62.6238 -65.0564 176.1279 57.9996 0.0504 -179.8988 -179.6998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.046715"
                                 y3="-0.062591"
                                 z3="-1.303957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.883008"
                                 y3="1.93923"
                                 z3="0.604562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.560789"
                                 y3="2.012187"
                                 z3="-0.541262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.819835"
                                 y3="-0.112477"
                                 z3="0.606225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.351548"
                                 y3="1.954323"
                                 z3="0.051602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.511954"
                                 y3="-1.099667"
                                 z3="-0.280783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.584151"
                                 y3="-2.176323"
                                 z3="0.322648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.35046"
                                 y3="-0.8047"
                                 z3="0.289985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.095556"
                                 y3="-0.839933"
                                 z3="0.836622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.534943"
                                 y3="-0.111755"
                                 z3="-0.08661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.861447"
                                 y3="1.306343"
                                 z3="0.413336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.613166"
                                 y3="1.32532"
                                 z3="-0.23011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.798172"
                                 y3="-1.202667"
                                 z3="-0.481448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.90174"
                                 y3="-2.321928"
                                 z3="-0.025801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.875903"
                                 y3="-1.765438"
                                 z3="1.422408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.75012"
                                 y3="-0.192047"
                                 z3="1.469385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.168916"
                                 y3="-1.845429"
                                 z3="-1.13089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.76046"
                                 y3="-1.711021"
                                 z3="-0.27991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.301415"
                                 y3="2.981358"
                                 z3="-0.043482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.460907"
                                 y3="-0.907871"
                                 z3="-0.555669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.406424"
                                 y3="-3.279818"
                                 z3="-0.094861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.371765"
                                 y3="0.699104"
                                 z3="-0.768089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.09989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O3/c12-2-1-11-5-4(8-3-9-5)6(13)10-7(11)14/h3,8,10,12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,10,8,12,11,6,7,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:22OO1O1NNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;s4s7;s4;s6s8;s2s4s5;s3s5s10;s1s9;s6s7;s9;s9;s13;s13;s5;s6;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0121568 0.6317760 0.4335683</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.08422 -0.03482 -0.02557 0.03432 0.04714 0.06018 0.06900 0.07521 0.07951 0.10298 0.10860 0.11593 0.12847 0.13491 0.15049 0.15309 0.16411 0.18321 0.18572 0.20271 0.21161 0.21942 0.22948 0.23722 0.25147 0.26421 0.26813 0.28520 0.28844 0.29774 0.30540 0.31879 0.33435 0.34155 0.35028 0.36106 0.36277 0.37510 0.39121 0.40032 0.41386 0.42385 0.44205 0.46205 0.47243 0.50181 0.51506 0.53733 0.54678 0.56676 0.57674 0.58278 0.59335 0.61785 0.66205 0.68748 0.69723 0.71069 0.73832 0.74870 0.77403 0.78664 0.78774 0.79036 0.81361 0.83472 0.85899 0.87449 0.87864 0.89213 0.91505 0.94268 0.95437 0.97668 1.01440 1.04637 1.05923 1.08785 1.09891 1.10962 1.12181 1.14154 1.17977 1.27414 1.36208 1.39750 1.45191 1.50882 1.63376 1.70109 1.72774 22.29137 22.38301 22.44980 22.48269 22.54850 22.59049 22.66334 31.43383 31.44449 31.48400 31.53616 41.49115 41.54828 41.55562</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="156">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">1.13228 0.85956 0.94344 0.88879 1.31174 1.00350 1.14914 0.49373 0.22142 0.42244 1.13240 0.85928 0.96614 0.84039 1.11247 1.23057 1.08156 0.27242 0.36252 0.38720 1.13242 0.85925 0.97018 0.84038 1.14535 1.22836 1.04272 0.28935 0.35095 0.35564 1.15917 0.83105 0.82186 0.72099 0.97369 0.95345 1.16203 0.08537 0.05311 0.40293 1.15923 0.83106 0.83048 0.74458 0.96912 0.98742 1.14505 0.07064 0.23580 0.44918 1.15917 0.83108 0.83624 0.72250 1.02374 0.97939 1.11347 0.18662 0.10005 0.41876 1.15982 0.83028 0.88815 0.76453 0.99093 1.00613 0.90635 0.10005 0.14699 0.30258 1.17429 0.81413 0.76629 0.31491 0.87343 0.87291 0.84049 0.00615 -0.00083 0.19466 1.17433 0.81423 0.73444 0.65396 0.79134 0.92054 0.92225 0.09814 0.20224 0.12326 1.17416 0.81414 0.74544 0.36120 0.84109 0.88706 0.91561 -0.01176 -0.05024 0.22604 1.17442 0.81439 0.79139 0.13338 0.86590 0.85282 0.79768 0.05020 0.16153 0.14743 1.17443 0.81403 0.79144 0.15862 0.83933 0.91515 0.78224 0.08026 0.15499 0.14737 1.17439 0.81428 0.74763 0.58331 0.94517 0.80037 0.85155 0.20548 0.06800 0.10721 1.17442 0.81424 0.77922 0.43329 0.85237 0.89063 0.81458 0.12937 0.10393 0.20584 0.50247 0.25266 0.50287 0.24083 0.51235 0.25229 0.51564 0.28269 0.47754 0.15940 0.48872 0.17268 0.50980 0.21614 0.48165 0.15743</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0156 -3.1798 1.3330</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9938</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.5129 -81.3514 -85.6074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1178 5.7956 1.2269</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9776 -0.8608 -5.1168 8.1178 5.7956 1.2269</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.0076 10.4037 6.1454 -12.4988 -57.7727 14.1872 -15.1907 2.9454 -8.0680 -16.0036</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1685.4890 -1077.0493 -252.6886 128.8388 55.0236 59.7659 15.1961 12.4585 4.1882 -501.2430 -389.9332 -236.8739 8.6392 -26.2311 -2.6785</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.236054"
                                 y3="-0.008982"
                                 z3="-1.266538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.948425"
                                 y3="1.92511"
                                 z3="0.48665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.652916"
                                 y3="2.052571"
                                 z3="-0.464337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.817389"
                                 y3="-0.133495"
                                 z3="0.450276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.348427"
                                 y3="1.911804"
                                 z3="0.035083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.544793"
                                 y3="-1.083867"
                                 z3="-0.217693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.603593"
                                 y3="-2.162819"
                                 z3="0.28619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.386926"
                                 y3="-0.79036"
                                 z3="0.227874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.060366"
                                 y3="-0.874458"
                                 z3="0.775056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.568161"
                                 y3="-0.093887"
                                 z3="-0.079733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.87496"
                                 y3="1.269251"
                                 z3="0.328645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.64069"
                                 y3="1.343048"
                                 z3="-0.198059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.916573"
                                 y3="-1.190729"
                                 z3="-0.469018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.925276"
                                 y3="-2.30138"
                                 z3="0.007329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.768684"
                                 y3="-1.812904"
                                 z3="1.276051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.633225"
                                 y3="-0.243309"
                                 z3="1.477096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.379582"
                                 y3="-1.877452"
                                 z3="-1.145459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.841642"
                                 y3="-1.697233"
                                 z3="-0.115969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.282127"
                                 y3="2.93175"
                                 z3="-0.043144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.523762"
                                 y3="-0.911637"
                                 z3="-0.44759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.447761"
                                 y3="-3.253365"
                                 z3="-0.037392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.301931"
                                 y3="0.786542"
                                 z3="-0.671417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.09989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O3/c12-2-1-11-5-4(8-3-9-5)6(13)10-7(11)14/h3,8,10,12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,10,8,12,11,6,7,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:22OO1O1NNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;s4s7;s4;s6s8;s2s4s5;s3s5s10;s1s9;s6s7;s9;s9;s13;s13;s5;s6;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.910733 0.000000 6.290746 4.700315 0.000000 2.968652 2.349131 4.202192 0.000000 4.269910 2.340858 2.362183 2.390556 0.000000 5.972742 5.453352 3.147979 3.557198 3.723167 0.000000 4.668283 4.823291 4.746844 2.482795 4.090320 2.277343 0.000000 3.996223 3.590905 3.700828 1.389715 2.709306 2.222851 1.390679 0.000000 2.509860 2.816609 5.684947 1.483071 3.756740 4.715601 2.999257 2.509127 0.000000 4.949363 4.094327 2.435549 2.444039 2.350262 1.397463 2.311875 1.405351 3.808695 0.000000 3.123019 1.267849 3.699773 1.409185 1.412703 4.186928 3.737248 2.417542 2.489971 2.827324 0.000000 5.172259 3.699915 1.264487 2.939842 1.431008 2.589924 3.687976 2.510931 4.422907 1.443622 2.571257 0.000000 1.461039 3.399862 6.445016 2.523771 4.532114 5.468190 3.729191 3.399861 1.542997 4.633297 3.294837 5.221312 0.000000 5.789399 5.753131 4.439461 3.523938 4.498682 1.384476 1.357869 2.167566 4.302424 2.237886 4.549062 3.661287 4.990385 0.000000 3.445587 3.824684 6.125471 2.099353 4.460449 4.622645 2.594217 2.605940 1.103066 3.990952 3.346042 4.874101 2.179453 3.936191 0.000000 2.818837 2.480318 6.081407 2.088942 3.951476 5.512778 3.947121 3.313779 1.104253 4.483044 2.588102 4.856853 2.182946 5.213041 1.803185 0.000000 2.058976 4.160426 6.421452 2.833409 4.816033 5.073460 3.321203 3.274352 2.190040 4.461115 3.786635 5.237536 1.103412 4.476655 2.498215 3.100412 0.000000 2.130901 4.131439 7.507442 3.451379 5.532147 6.416629 4.487607 4.338368 2.154955 5.642517 4.218875 6.269451 1.112180 5.799788 2.499651 2.472251 1.797206 0.000000 4.745755 2.503871 2.563396 3.293649 1.025088 4.612516 5.115313 3.733435 4.543561 3.287811 2.059364 2.096108 5.235254 5.485265 5.334589 4.570712 5.606087 6.199860 0.000000 6.868811 6.234161 3.089528 4.500807 4.276394 1.020243 3.260564 3.211028 5.716531 2.151374 4.970671 2.948191 6.446415 2.166447 5.638546 6.485334 6.022399 7.414601 5.044145 0.000000 6.659022 6.813051 5.327037 4.542314 5.575969 2.179138 2.166784 3.222391 5.161635 3.279906 5.623923 4.669495 5.763406 1.086861 4.645263 6.096763 5.140447 6.479530 6.553293 2.609546 0.000000 0.995674 2.114103 6.091462 2.877084 3.884645 6.155361 4.986868 4.111327 2.528377 4.984279 2.668954 4.996326 2.024616 6.108980 3.591740 2.474646 2.858724 2.601721 4.223993 7.037328 7.055621 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0433541 0.6069733 0.4189644</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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4716 LenP2D= 16548.</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= 156 RedAO= T EigKep= 1.67D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-715.091207666244</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.778394957344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.312812708899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.308244400571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.529849443226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.362226484278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053982083707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.377078109010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014851624733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381213654333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004135545323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381953407946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000739753613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381983416080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030008134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381990306533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006890453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381980083504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010223029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381979516809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000566695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381980352078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000835269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381980377002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381980404047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381980406874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381980406982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381980407000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.381980406990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-715.381980407</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.125531015739e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.496336453773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.156837930643e+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=77016723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93474 IEndB=       93474 NGot=   402653184 MDV=   327571330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571330 LenY=   327546553</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=  12246 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">-7.92991157e-01 -1.25102011e+00 5.24461501e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001816686 0.020170580 -0.016855078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058077508 0.035692165 0.008924587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068869206 0.039251723 -0.021865257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006105967 -0.002604876 -0.007652041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006401467 -0.019424477 0.003389465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021552294 -0.002272651 0.005964490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004657345 -0.002508591 -0.000328369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018659306 0.008222643 -0.003555068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193274 -0.004958804 0.012823605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011408149 -0.004280555 0.003290996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046762944 -0.028211801 -0.003366275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056021424 -0.026709104 0.017566381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001991886 -0.010902195 -0.002122114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010043103 0.008156455 0.001928549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000953300 0.006458526 -0.005338082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005430034 -0.002407167 -0.006246772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001439460 -0.002836713 0.008187366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000873319 -0.006526900 0.006140034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289853 -0.007558032 0.000474812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012180224 0.000297754 -0.003493431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257181 -0.000669667 -0.000415268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001077200 0.003621686 0.002547473</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068869206</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018266790</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">-715.394317825559</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394468388505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150562946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394457366492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011022014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394471770426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014403934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394560725580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088955155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394558710256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002015324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394561172833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002462577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394561206514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394561235512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394561238987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394561239139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394561239141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394561239143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-715.394561239</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.123298105774e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.488365335882e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.152824451990e+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=77016723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93474 IEndB=       93474 NGot=   402653184 MDV=   327571330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571330 LenY=   327546553</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=  12246 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="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-18.764022 -18.764001 -18.747996 -14.097891 -14.083503 -14.068074 -14.032211 -10.062883 -10.040986 -10.004805 -10.002331 -9.975994 -9.956264 -9.950743 -1.004799 -0.982730 -0.970451 -0.920775 -0.910609 -0.869650 -0.841711 -0.742973 -0.701115 -0.645831 -0.628434 -0.604673 -0.594420 -0.555713 -0.528596 -0.496084 -0.472192 -0.465045 -0.447964 -0.432392 -0.427993 -0.413394 -0.404266 -0.392701 -0.388550 -0.377295 -0.363677 -0.343211 -0.321923 -0.281583 -0.271925 -0.268305 -0.258929 -0.253050 -0.231633 -0.218891 -0.210727 -0.091634 -0.047803 -0.032797 0.027093 0.047248 0.058773 0.066043 0.075829 0.077931 0.098462 0.108320 0.114680 0.125785 0.129362 0.143467 0.149286 0.158612 0.175046 0.185025 0.202711 0.209625 0.215095 0.226862 0.236677 0.247692 0.259986 0.263632 0.283237 0.285544 0.289762 0.301242 0.315346 0.331733 0.336554 0.347730 0.355748 0.363886 0.367439 0.380484 0.395886 0.410208 0.419780 0.429705 0.449947 0.456279 0.476812 0.512547 0.532188 0.540717 0.541480 0.572266 0.583265 0.588407 0.618798 0.657465 0.689118 0.693121 0.712403 0.735700 0.744690 0.765562 0.782805 0.792387 0.792953 0.802809 0.840328 0.847488 0.868094 0.880429 0.902787 0.915663 0.945619 0.947436 0.968284 0.998701 1.025932 1.067104 1.092972 1.096747 1.116167 1.120391 1.135926 1.187949 1.272892 1.362183 1.396028 1.446835 1.501952 1.626033 1.692582 1.723150 22.277843 22.369225 22.445885 22.485321 22.536370 22.589407 22.664946 31.428590 31.432386 31.476112 31.528576 41.491449 41.538777 41.550400</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">29.117573 29.117523 29.118733 22.044530 22.044651 22.044206 22.046935 15.959392 15.957264 15.953355 15.955747 15.952046 15.957488 15.960017 2.116970 2.017253 2.480722 2.452366 2.283663 2.209252 2.129913 1.822714 1.724246 1.720974 1.851741 1.694991 1.615877 1.609557 1.637587 1.566080 1.743909 1.224129 1.716869 1.535027 1.339836 1.349074 1.509057 2.039855 1.805532 2.289264 1.581558 1.356556 1.695769 1.964518 1.794121 2.044420 2.176905 2.268026 2.420776 1.986447 2.159894 2.000339 2.209448 2.058688 1.438019 1.749604 1.999874 1.857473 1.779357 1.704567 1.491161 1.804144 1.823207 1.579981 1.761193 1.884575 1.725782 1.554262 1.773640 1.757855 1.589018 1.593676 1.753676 1.595084 1.795269 1.330174 1.529936 1.294233 1.740708 2.089398 2.050404 1.798045 2.033585 1.934617 1.444189 2.482638 1.730134 2.681251 2.051617 2.059949 1.937264 1.932388 2.779059 1.958371 3.154665 2.110880 2.061226 3.628165 2.099679 3.002048 2.439226 2.185725 2.058715 2.082606 2.271728 2.423086 2.659141 2.454614 2.389619 2.557645 2.585015 2.835475 2.609574 2.643942 2.745458 3.012733 2.722645 2.778335 2.761304 2.869966 2.681719 2.834785 2.930315 2.779521 2.639318 2.784948 2.843513 2.753394 2.892723 2.669235 2.726336 2.837120 2.621088 2.942140 3.282448 3.636071 3.768659 3.880174 4.081838 4.837365 5.188369 5.147981 57.404944 57.401485 57.397908 57.407402 57.398174 57.381235 57.396388 80.073836 80.074392 80.073031 80.069898 105.852006 105.842835 105.842812</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.123298105774D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1273.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T14:38:06.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.426046 -0.244953 -0.214596 -0.163648 -0.422562 -0.371027 -0.095811 0.143569 -0.434739 0.097240 0.210861 0.142140 -0.297386 -0.197883 0.244872 0.256295 0.235360 0.201668 0.363066 0.338607 0.274054 0.360921</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="46">-14.06807 -14.03221 -10.06288 -10.04099 -10.00481 -10.00233 -9.97599 -9.95626 -9.95074 -1.00480 -0.98273 -0.97045 -0.92077 -0.91061 -0.86965 -0.84171 -0.74297 -0.70111 -0.64583 -0.62843 -0.60467 -0.59442 -0.55571 -0.52860 -0.49608 -0.47219 -0.46504 -0.44796 -0.43239 -0.42799 -0.41339 -0.40427 -0.39270 -0.38855 -0.37729 -0.36368 -0.34321 -0.32192 -0.28158 -0.27192 -0.26831 -0.25893 -0.25305 -0.23163 -0.21889 -0.21073</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.09163 -0.04780 -0.03280 0.02709 0.04725 0.05877 0.06604 0.07583 0.07793 0.09846 0.10832 0.11468 0.12579 0.12936 0.14347 0.14929 0.15861 0.17505 0.18502 0.20271 0.20962 0.21510 0.22686 0.23668 0.24769 0.25999 0.26363 0.28324 0.28554 0.28976 0.30124 0.31535 0.33173 0.33655 0.34773 0.35575 0.36389 0.36744 0.38048 0.39589 0.41021 0.41978 0.42971 0.44995 0.45628 0.47681 0.51255 0.53219 0.54072 0.54148 0.57227 0.58326 0.58841 0.61880 0.65747 0.68912 0.69312 0.71240 0.73570 0.74469 0.76556 0.78280 0.79239 0.79295 0.80281 0.84033 0.84749 0.86809 0.88043 0.90279 0.91566 0.94562 0.94744 0.96828 0.99870 1.02593 1.06710 1.09297 1.09675 1.11617 1.12039 1.13593 1.18795 1.27289 1.36218 1.39603 1.44683 1.50195 1.62603 1.69258 1.72315 22.27784 22.36922 22.44588 22.48532 22.53637 22.58941 22.66495 31.42859 31.43239 31.47611 31.52858 41.49145 41.53878 41.55040</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.13233 0.85952 0.94512 0.90213 1.33268 0.97331 1.13744 0.52190 0.21383 0.42433 1.13250 0.85921 0.96816 0.86840 1.07997 1.21999 1.08641 0.28637 0.38144 0.40891 1.13254 0.85915 0.97517 0.86381 1.10828 1.22272 1.03972 0.29867 0.37011 0.37417 1.15914 0.83106 0.82319 0.70349 0.98341 0.96515 1.15439 0.07906 0.04475 0.39916 1.15920 0.83108 0.83053 0.73793 0.96679 1.00185 1.14255 0.04772 0.23435 0.44971 1.15917 0.83108 0.83612 0.72418 1.01947 0.97943 1.11720 0.18597 0.09366 0.42345 1.15981 0.83027 0.88921 0.75994 1.00213 1.00238 0.90511 0.09596 0.14148 0.30387 1.17426 0.81411 0.76738 0.30190 0.87593 0.87713 0.84812 0.00364 0.00025 0.20102 1.17431 0.81422 0.73657 0.65082 0.79533 0.92654 0.92260 0.09207 0.20126 0.13159 1.17415 0.81413 0.74792 0.34216 0.84411 0.89430 0.91411 -0.02220 -0.06563 0.22537 1.17445 0.81442 0.79043 0.13836 0.85766 0.84820 0.79555 0.04131 0.16637 0.15385 1.17448 0.81408 0.78853 0.19252 0.83000 0.90511 0.77289 0.08009 0.15988 0.15885 1.17442 0.81428 0.74492 0.59195 0.92373 0.80037 0.85827 0.17458 0.07373 0.11717 1.17441 0.81423 0.77981 0.43168 0.86105 0.89303 0.81187 0.13071 0.10138 0.20178 0.50733 0.24191 0.50853 0.22996 0.51461 0.25866 0.51316 0.28893 0.48127 0.15046 0.48188 0.17336 0.50926 0.21728 0.47277 0.16008</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N N N C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.442596 -0.291359 -0.244349 -0.142816 -0.401705 -0.369743 -0.090152 0.136264 -0.445296 0.131583 0.219415 0.123554 -0.273410 -0.199943 0.250759 0.261517 0.226726 0.197911 0.368277 0.344761 0.273456 0.367146</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.16647128e+00 -1.44380445e+00 7.09288881e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.9649 -3.6698 1.8028</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0505</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.1518 -81.4479 -85.3151</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.4069 7.0088 0.9842</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1531 0.8570 -3.0101 8.4069 7.0088 0.9842</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.9875 4.4175 9.9178 -10.7025 -65.3104 23.6869 -16.4092 2.6487 -5.3706 -13.3120</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1890.3910 -1076.2782 -224.3913 137.1754 101.8064 67.9904 17.6406 29.8944 10.8654 -518.7615 -411.0644 -229.7867 10.7247 -19.8074 -2.7087</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">-715.3945612</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.103E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.572E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6007777,0.6371932,-2.2379708,6.2503302,5.2108986,0.7317126</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1664713 -1.4438045 0.7092889</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.2360536"
                        y3="-0.00898193"
                        z3="-1.26653838">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000115100 0.000130530 -0.000126308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000179009 0.000070322 -0.000085231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000278939 0.000366903 -0.000129849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000029483 -0.000242296 0.000167532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000167264 -0.000038758 0.000122975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000095665 -0.000183251 -0.000213246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000123187 -0.000236909 -0.000333685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014182 0.000335495 0.000085627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010914 0.000013723 -0.000032102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000126668 0.000231752 -0.000008776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000350929 0.000037799 -0.000010220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000241537 -0.000520630 0.000075683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000114538 -0.000204593 0.000160049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000081891 0.000115801 0.000365828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000029133 0.000014967 0.000009103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011414 0.000054160 -0.000024312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008291 -0.000030315 0.000012026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021443 -0.000011334 -0.000061675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016869 0.000051765 -0.000030462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000041748 -0.000011108 -0.000002556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006214 -0.000004966 0.000020893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000028732 0.000060942 0.000038705</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.94842497"
                        y3="1.92510952"
                        z3="0.48664955"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.65291584"
                        y3="2.05257137"
                        z3="-0.46433729"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.81738915"
                        y3="-0.13349463"
                        z3="0.45027625"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.34842655"
                        y3="1.91180424"
                        z3="0.0350828"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.54479302"
                        y3="-1.08386725"
                        z3="-0.21769345"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.60359302"
                        y3="-2.16281866"
                        z3="0.28619032"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38692573"
                        y3="-0.79035989"
                        z3="0.22787405"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.06036616"
                        y3="-0.87445781"
                        z3="0.77505607"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.56816068"
                        y3="-0.09388749"
                        z3="-0.07973267"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87496044"
                        y3="1.26925072"
                        z3="0.32864507"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6406904"
                        y3="1.34304813"
                        z3="-0.19805854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.91657278"
                        y3="-1.19072948"
                        z3="-0.46901819"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.92527567"
                        y3="-2.30137952"
                        z3="0.00732855"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.76868386"
                        y3="-1.8129037"
                        z3="1.27605135"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.63322455"
                        y3="-0.24330938"
                        z3="1.47709645"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.37958235"
                        y3="-1.87745179"
                        z3="-1.14545914"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.84164231"
                        y3="-1.69723327"
                        z3="-0.11596863"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.28212686"
                        y3="2.93174999"
                        z3="-0.04314421"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.52376192"
                        y3="-0.91163656"
                        z3="-0.44759004"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.44776117"
                        y3="-3.25336464"
                        z3="-0.03739152"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.30193068"
                        y3="0.78654204"
                        z3="-0.6714174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.09989999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8N4O3/c12-2-1-11-5-4(8-3-9-5)6(13)10-7(11)14/h3,8,10,12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,10,8,12,11,6,7,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:22OO1O1NNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;s4s7;s4;s6s8;s2s4s5;s3s5s10;s1s9;s6s7;s9;s9;s13;s13;s5;s6;s14;s1;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208042</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H8N4O3)]</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="O"
                        id="a1"
                        x3="3.23605"
                        y3="-0.00898"
                        z3="-1.26654"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.94843"
                        y3="1.92511"
                        z3="0.48665"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.65292"
                        y3="2.05257"
                        z3="-0.46434"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.81739"
                        y3="-0.1335"
                        z3="0.45028"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.34843"
                        y3="1.9118"
                        z3="0.03508"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.54479"
                        y3="-1.08387"
                        z3="-0.21769"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.60359"
                        y3="-2.16282"
                        z3="0.28619"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.38693"
                        y3="-0.79036"
                        z3="0.22787"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.06037"
                        y3="-0.87446"
                        z3="0.77506"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.56816"
                        y3="-0.09389"
                        z3="-0.07973"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87496"
                        y3="1.26925"
                        z3="0.32865"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.64069"
                        y3="1.34305"
                        z3="-0.19806"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.91657"
                        y3="-1.19073"
                        z3="-0.46902"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.92528"
                        y3="-2.30138"
                        z3="0.00733"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.76868"
                        y3="-1.8129"
                        z3="1.27605"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.63323"
                        y3="-0.24331"
                        z3="1.4771"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.37958"
                        y3="-1.87745"
                        z3="-1.14546"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.84164"
                        y3="-1.69723"
                        z3="-0.11597"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.28213"
                        y3="2.93175"
                        z3="-0.04314"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.52376"
                        y3="-0.91164"
                        z3="-0.44759"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.44776"
                        y3="-3.25337"
                        z3="-0.03739"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.30193"
                        y3="0.78654"
                        z3="-0.67142"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 8 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.09989999999993</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/C7H8N4O3/c12-2-1-11-5-4(8-3-9-5)6(13)10-7(11)14/h3,8,10,12H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,10,8,12,11,6,7,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:22OO1O1NNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;s4s7;s4;s6s8;s2s4s5;s3s5s10;s1s9;s6s7;s9;s9;s13;s13;s5;s6;s14;s1;/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-27951.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=000208042-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208042</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000516 0.000158 0.010041 0.003138</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.192127e-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">907.8164879278</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.236054"
                                 y3="-0.008982"
                                 z3="-1.266538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.948425"
                                 y3="1.92511"
                                 z3="0.48665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.652916"
                                 y3="2.052571"
                                 z3="-0.464337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.817389"
                                 y3="-0.133495"
                                 z3="0.450276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.348427"
                                 y3="1.911804"
                                 z3="0.035083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.544793"
                                 y3="-1.083867"
                                 z3="-0.217693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.603593"
                                 y3="-2.162819"
                                 z3="0.28619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.386926"
                                 y3="-0.79036"
                                 z3="0.227874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.060366"
                                 y3="-0.874458"
                                 z3="0.775056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.568161"
                                 y3="-0.093887"
                                 z3="-0.079733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.87496"
                                 y3="1.269251"
                                 z3="0.328645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.64069"
                                 y3="1.343048"
                                 z3="-0.198059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.916573"
                                 y3="-1.190729"
                                 z3="-0.469018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.925276"
                                 y3="-2.30138"
                                 z3="0.007329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.768684"
                                 y3="-1.812904"
                                 z3="1.276051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.633225"
                                 y3="-0.243309"
                                 z3="1.477096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.379582"
                                 y3="-1.877452"
                                 z3="-1.145459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.841642"
                                 y3="-1.697233"
                                 z3="-0.115969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.282127"
                                 y3="2.93175"
                                 z3="-0.043144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.523762"
                                 y3="-0.911637"
                                 z3="-0.44759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.447761"
                                 y3="-3.253365"
                                 z3="-0.037392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.301931"
                                 y3="0.786542"
                                 z3="-0.671417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.09989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O3/c12-2-1-11-5-4(8-3-9-5)6(13)10-7(11)14/h3,8,10,12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,10,8,12,11,6,7,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:22OO1O1NNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;s4s7;s4;s6s8;s2s4s5;s3s5s10;s1s9;s6s7;s9;s9;s13;s13;s5;s6;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.910733 0.000000 6.290747 4.700315 0.000000 2.968652 2.349132 4.202192 0.000000 4.269911 2.340859 2.362182 2.390556 0.000000 5.972742 5.453352 3.147978 3.557198 3.723166 0.000000 4.668283 4.823292 4.746844 2.482795 4.090320 2.277343 0.000000 3.996224 3.590906 3.700827 1.389715 2.709306 2.222851 1.390679 0.000000 2.509860 2.816610 5.684947 1.483071 3.756741 4.715601 2.999257 2.509127 0.000000 4.949363 4.094327 2.435548 2.444039 2.350262 1.397463 2.311876 1.405351 3.808696 0.000000 3.123020 1.267850 3.699773 1.409186 1.412703 4.186927 3.737248 2.417542 2.489972 2.827323 0.000000 5.172259 3.699915 1.264487 2.939842 1.431007 2.589924 3.687977 2.510931 4.422906 1.443622 2.571256 0.000000 1.461038 3.399862 6.445015 2.523771 4.532114 5.468190 3.729191 3.399862 1.542996 4.633297 3.294837 5.221311 0.000000 5.789400 5.753132 4.439461 3.523938 4.498682 1.384476 1.357869 2.167566 4.302424 2.237887 4.549063 3.661288 4.990386 0.000000 3.445587 3.824684 6.125471 2.099353 4.460450 4.622645 2.594217 2.605940 1.103066 3.990953 3.346042 4.874101 2.179453 3.936192 0.000000 2.818837 2.480318 6.081407 2.088942 3.951476 5.512778 3.947121 3.313779 1.104254 4.483044 2.588102 4.856853 2.182945 5.213042 1.803186 0.000000 2.058977 4.160427 6.421452 2.833408 4.816033 5.073460 3.321203 3.274352 2.190040 4.461115 3.786636 5.237535 1.103413 4.476655 2.498214 3.100412 0.000000 2.130901 4.131439 7.507441 3.451379 5.532146 6.416628 4.487607 4.338368 2.154954 5.642517 4.218876 6.269451 1.112179 5.799788 2.499651 2.472251 1.797206 0.000000 4.745755 2.503871 2.563396 3.293649 1.025088 4.612516 5.115314 3.733435 4.543561 3.287811 2.059364 2.096107 5.235254 5.485265 5.334589 4.570712 5.606087 6.199860 0.000000 6.868812 6.234161 3.089528 4.500807 4.276394 1.020243 3.260564 3.211028 5.716531 2.151374 4.970671 2.948191 6.446415 2.166447 5.638546 6.485335 6.022399 7.414601 5.044145 0.000000 6.659022 6.813052 5.327037 4.542314 5.575969 2.179139 2.166784 3.222391 5.161635 3.279907 5.623923 4.669496 5.763406 1.086861 4.645263 6.096764 5.140446 6.479530 6.553293 2.609546 0.000000 0.995674 2.114104 6.091462 2.877084 3.884645 6.155362 4.986869 4.111327 2.528377 4.984279 2.668955 4.996326 2.024615 6.108981 3.591740 2.474645 2.858725 2.601720 4.223993 7.037329 7.055621 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H8N4O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.133953"
                                 y3="0.045262"
                                 z3="1.225477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.820728"
                                 y3="1.932787"
                                 z3="-0.559196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.775774"
                                 y3="2.043966"
                                 z3="0.4169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.706242"
                                 y3="-0.133376"
                                 z3="-0.473698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.473237"
                                 y3="1.910896"
                                 z3="-0.09351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.644312"
                                 y3="-1.095946"
                                 z3="0.234047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.697654"
                                 y3="-2.169894"
                                 z3="-0.259358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.491506"
                                 y3="-0.794881"
                                 z3="-0.230548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.953097"
                                 y3="-0.871166"
                                 z3="-0.79074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.676372"
                                 y3="-0.101442"
                                 z3="0.069864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.753436"
                                 y3="1.271982"
                                 z3="-0.381243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.759561"
                                 y3="1.337015"
                                 z3="0.159103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.819118"
                                 y3="-1.155096"
                                 z3="0.454342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.016528"
                                 y3="-2.312972"
                                 z3="0.03031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.665889"
                                 y3="-1.821965"
                                 z3="-1.270583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.516787"
                                 y3="-0.250156"
                                 z3="-1.509056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.291583"
                                 y3="-1.831914"
                                 z3="1.147987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.74606"
                                 y3="-1.661541"
                                 z3="0.106154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.414543"
                                 y3="2.932721"
                                 z3="-0.036643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.623236"
                                 y3="-0.926649"
                                 z3="0.466301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.531195"
                                 y3="-3.267874"
                                 z3="0.097738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.190018"
                                 y3="0.828861"
                                 z3="0.613761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.09989999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8N4O3/c12-2-1-11-5-4(8-3-9-5)6(13)10-7(11)14/h3,8,10,12H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,10,8,12,11,6,7,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:22OO1O1NNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;s4s7;s4;s6s8;s2s4s5;s3s5s10;s1s9;s6s7;s9;s9;s13;s13;s5;s6;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0433541 0.6069732 0.4189644</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= 5050 NPrTT= 26424 LenC2= 4716 LenP2D= 16548.</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= 156 RedAO= T EigKep= 1.67D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-715.097668241729</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.677824120828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.419844120901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.129561347085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.451737226256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.384719882198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255158535113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.388255774819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003535892621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.393789478534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005533703715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394284334325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000494855792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394423280865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138946540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394450936130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027655265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394453274041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002337910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394551086744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097812703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394550296192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000790552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394551423257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001127065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394551416257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394551440076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394551442696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394551442887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394551442906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-715.394551442907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-715.394551443</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">7.123298643445e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.488365358945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.152824455230e+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=77016979.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93730 IEndB=       93730 NGot=   402653184 MDV=   327571074</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571074 LenY=   327546297</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652804 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=76929937.</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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 2.97D+02 8.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 1.52D+02 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 5.93D-01 8.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 4.56D-04 2.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 1.67D-07 4.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 1.10D-11 3.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 2.59D-15 7.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 331 with 69 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 110.40 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">139.500 -1.706 131.473 11.635 2.433 60.224</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">278.788 11.489 275.135 38.684 12.411 98.524</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">PT883.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T14:41:52.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.76402 -18.76400 -18.74799 -14.09789 -14.08350 -14.06807 -14.03221 -10.06288 -10.04099 -10.00480 -10.00233 -9.97599 -9.95626 -9.95074 -1.00480 -0.98273 -0.97045 -0.92077 -0.91061 -0.86965 -0.84171 -0.74297 -0.70111 -0.64583 -0.62843 -0.60467 -0.59442 -0.55571 -0.52860 -0.49608 -0.47219 -0.46504 -0.44796 -0.43239 -0.42799 -0.41339 -0.40427 -0.39270 -0.38855 -0.37730 -0.36368 -0.34321 -0.32192 -0.28158 -0.27192 -0.26830 -0.25893 -0.25305 -0.23163 -0.21889 -0.21073</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.09163 -0.04780 -0.03280 0.02709 0.04725 0.05877 0.06605 0.07583 0.07793 0.09846 0.10832 0.11468 0.12579 0.12936 0.14347 0.14929 0.15861 0.17505 0.18503 0.20272 0.20962 0.21509 0.22687 0.23668 0.24770 0.25999 0.26363 0.28324 0.28555 0.28977 0.30124 0.31534 0.33174 0.33656 0.34773 0.35575 0.36389 0.36743 0.38049 0.39588 0.41021 0.41979 0.42971 0.44994 0.45629 0.47683 0.51255 0.53220 0.54072 0.54148 0.57227 0.58327 0.58841 0.61880 0.65747 0.68911 0.69312 0.71240 0.73570 0.74469 0.76557 0.78280 0.79239 0.79295 0.80281 0.84033 0.84749 0.86809 0.88043 0.90279 0.91566 0.94562 0.94744 0.96829 0.99870 1.02593 1.06710 1.09298 1.09675 1.11617 1.12039 1.13592 1.18796 1.27289 1.36217 1.39602 1.44684 1.50196 1.62603 1.69258 1.72315 22.27784 22.36922 22.44589 22.48532 22.53637 22.58941 22.66495 31.42859 31.43239 31.47611 31.52858 41.49145 41.53878 41.55040</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N N N C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.442609 -0.291352 -0.244345 -0.142803 -0.401671 -0.369753 -0.090157 0.136268 -0.445310 0.131615 0.219373 0.123510 -0.273364 -0.199926 0.250758 0.261514 0.226714 0.197906 0.368278 0.344762 0.273450 0.367143</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.075467 -0.291352 -0.244345 -0.142803 -0.033393 -0.024991 -0.090157 0.136268 0.066962 0.131615 0.219373 0.123510 0.151255 0.073524</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.15920809e+00 -1.46711196e+00 -6.72389942e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.39499989e+02 -1.70565420e+00 1.31472856e+02 1.16353706e+01 2.43329097e+00 6.02236850e+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">-11.1168 -5.4401 -2.3112 0.0004 0.0006 0.0008 41.0611 68.9118 128.1596</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               </property>
               <property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,13,14,10,8,12,11,6,7,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,13.1,14.1/rA:22OO1O1NNNN2C3CC3C3C3CC3HHHHHHHH/rB:;;;;;;s4s7;s4;s6s8;s2s4s5;s3s5s10;s1s9;s6s7;s9;s9;s13;s13;s5;s6;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
